USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 440 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 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 164:sc= -0.445 (180deg=-0.759) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= -0.0484 (180deg=-0.361) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= -0.0104 (180deg=-0.0365) USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.518) USER MOD Single : A 11 SER OG : rot -23:sc= 0.181 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0459 X(o=-0.046,f=-0.024) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= -0.0175 (180deg=-0.0622) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00613 USER MOD Single : A 46 SER OG : rot -28:sc= 0.886 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc=-0.000632 (180deg=-0.0996) USER MOD Single : A 55 ASN : amide:sc= 0.0569 K(o=0.057,f=-6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 58 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0438) USER MOD Single : A 60 ASN : amide:sc= -2.86! C(o=-2.9!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.625 8.522 9.477 1.00 0.00 N ATOM 2 CA LEU A 1 -3.620 8.449 8.026 1.00 0.00 C ATOM 3 C LEU A 1 -2.340 7.752 7.560 1.00 0.00 C ATOM 4 O LEU A 1 -1.588 8.300 6.755 1.00 0.00 O ATOM 5 CB LEU A 1 -3.820 9.839 7.418 1.00 0.00 C ATOM 6 CG LEU A 1 -3.122 10.993 8.141 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.706 11.203 7.601 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.959 12.272 8.067 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.334 9.216 9.787 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.859 7.588 9.871 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.685 8.814 9.813 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.458 7.849 7.672 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.469 9.817 6.386 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.889 10.050 7.386 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.028 10.729 9.194 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.233 12.029 8.132 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.122 10.295 7.748 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.753 11.435 6.537 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.441 13.077 8.588 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.106 12.551 7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.928 12.101 8.536 1.00 0.00 H new ATOM 20 N LYS A 2 -2.131 6.554 8.086 1.00 0.00 N ATOM 21 CA LYS A 2 -0.955 5.777 7.734 1.00 0.00 C ATOM 22 C LYS A 2 -1.384 4.542 6.939 1.00 0.00 C ATOM 23 O LYS A 2 -1.914 3.588 7.506 1.00 0.00 O ATOM 24 CB LYS A 2 -0.135 5.450 8.983 1.00 0.00 C ATOM 25 CG LYS A 2 0.236 6.724 9.745 1.00 0.00 C ATOM 26 CD LYS A 2 1.183 6.413 10.906 1.00 0.00 C ATOM 27 CE LYS A 2 0.421 5.815 12.090 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.438 6.840 12.724 1.00 0.00 N ATOM 0 H LYS A 2 -2.756 6.103 8.753 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.294 6.357 7.090 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.705 4.786 9.633 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.771 4.916 8.698 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.709 7.434 9.066 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.667 7.200 10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.953 5.716 10.575 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.692 7.325 11.219 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.190 4.978 11.752 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.126 5.420 12.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.664 6.550 13.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.064 7.751 12.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.318 6.940 12.180 1.00 0.00 H new ATOM 42 N CYS A 3 -1.139 4.600 5.638 1.00 0.00 N ATOM 43 CA CYS A 3 -1.493 3.499 4.760 1.00 0.00 C ATOM 44 C CYS A 3 -0.216 2.730 4.413 1.00 0.00 C ATOM 45 O CYS A 3 0.828 3.333 4.169 1.00 0.00 O ATOM 46 CB CYS A 3 -2.224 3.986 3.507 1.00 0.00 C ATOM 47 SG CYS A 3 -3.892 4.674 3.810 1.00 0.00 S ATOM 0 H CYS A 3 -0.699 5.393 5.171 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.189 2.834 5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.615 4.748 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.311 3.154 2.808 1.00 0.00 H new ATOM 52 N LYS A 4 -0.342 1.411 4.403 1.00 0.00 N ATOM 53 CA LYS A 4 0.789 0.555 4.091 1.00 0.00 C ATOM 54 C LYS A 4 0.681 0.083 2.640 1.00 0.00 C ATOM 55 O LYS A 4 -0.418 -0.015 2.095 1.00 0.00 O ATOM 56 CB LYS A 4 0.891 -0.588 5.103 1.00 0.00 C ATOM 57 CG LYS A 4 1.769 -0.191 6.292 1.00 0.00 C ATOM 58 CD LYS A 4 0.944 0.515 7.370 1.00 0.00 C ATOM 59 CE LYS A 4 1.784 1.565 8.102 1.00 0.00 C ATOM 60 NZ LYS A 4 1.832 2.823 7.325 1.00 0.00 N ATOM 0 H LYS A 4 -1.210 0.915 4.606 1.00 0.00 H new ATOM 0 HA LYS A 4 1.723 1.111 4.177 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.105 -0.856 5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.307 -1.472 4.618 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.241 -1.079 6.713 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.570 0.466 5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.075 0.991 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.568 -0.218 8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.360 1.756 9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.795 1.187 8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.273 3.569 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.391 2.676 6.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.866 3.109 7.068 1.00 0.00 H new ATOM 74 N LYS A 5 1.836 -0.197 2.054 1.00 0.00 N ATOM 75 CA LYS A 5 1.884 -0.656 0.676 1.00 0.00 C ATOM 76 C LYS A 5 2.205 -2.151 0.652 1.00 0.00 C ATOM 77 O LYS A 5 2.191 -2.809 1.691 1.00 0.00 O ATOM 78 CB LYS A 5 2.861 0.196 -0.138 1.00 0.00 C ATOM 79 CG LYS A 5 2.216 1.517 -0.560 1.00 0.00 C ATOM 80 CD LYS A 5 3.226 2.417 -1.274 1.00 0.00 C ATOM 81 CE LYS A 5 2.520 3.396 -2.214 1.00 0.00 C ATOM 82 NZ LYS A 5 1.451 4.125 -1.495 1.00 0.00 N ATOM 0 H LYS A 5 2.746 -0.115 2.508 1.00 0.00 H new ATOM 0 HA LYS A 5 0.912 -0.531 0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.755 0.396 0.453 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.181 -0.356 -1.022 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.371 1.319 -1.219 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.823 2.030 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.809 2.970 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.927 1.804 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.242 4.105 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.094 2.855 -3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.179 4.968 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.624 3.505 -1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.798 4.415 -0.558 1.00 0.00 H new ATOM 184 N SER A 11 5.973 1.848 4.523 1.00 0.00 N ATOM 185 CA SER A 11 4.906 2.687 5.040 1.00 0.00 C ATOM 186 C SER A 11 4.889 4.027 4.302 1.00 0.00 C ATOM 187 O SER A 11 5.942 4.577 3.983 1.00 0.00 O ATOM 188 CB SER A 11 5.063 2.913 6.546 1.00 0.00 C ATOM 189 OG SER A 11 6.397 3.268 6.896 1.00 0.00 O ATOM 0 HA SER A 11 3.958 2.175 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.382 3.701 6.867 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.777 2.007 7.080 1.00 0.00 H new ATOM 0 HG SER A 11 7.012 2.954 6.201 1.00 0.00 H new ATOM 195 N LYS A 12 3.682 4.514 4.052 1.00 0.00 N ATOM 196 CA LYS A 12 3.514 5.779 3.358 1.00 0.00 C ATOM 197 C LYS A 12 2.313 6.523 3.944 1.00 0.00 C ATOM 198 O LYS A 12 1.228 5.956 4.070 1.00 0.00 O ATOM 199 CB LYS A 12 3.420 5.553 1.848 1.00 0.00 C ATOM 200 CG LYS A 12 3.216 6.876 1.106 1.00 0.00 C ATOM 201 CD LYS A 12 3.783 6.802 -0.313 1.00 0.00 C ATOM 202 CE LYS A 12 3.436 8.062 -1.108 1.00 0.00 C ATOM 203 NZ LYS A 12 3.979 7.974 -2.482 1.00 0.00 N ATOM 0 H LYS A 12 2.811 4.055 4.318 1.00 0.00 H new ATOM 0 HA LYS A 12 4.387 6.414 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.329 5.069 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.593 4.878 1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.153 7.114 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.702 7.683 1.654 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.865 6.681 -0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.384 5.925 -0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.354 8.189 -1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.843 8.940 -0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.734 8.837 -3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.013 7.875 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.571 7.148 -2.964 1.00 0.00 H new ATOM 217 N THR A 13 2.547 7.781 4.288 1.00 0.00 N ATOM 218 CA THR A 13 1.497 8.608 4.858 1.00 0.00 C ATOM 219 C THR A 13 0.617 9.192 3.751 1.00 0.00 C ATOM 220 O THR A 13 1.121 9.810 2.814 1.00 0.00 O ATOM 221 CB THR A 13 2.158 9.673 5.735 1.00 0.00 C ATOM 222 OG1 THR A 13 2.231 9.067 7.022 1.00 0.00 O ATOM 223 CG2 THR A 13 1.262 10.895 5.948 1.00 0.00 C ATOM 0 H THR A 13 3.448 8.247 4.183 1.00 0.00 H new ATOM 0 HA THR A 13 0.827 8.020 5.485 1.00 0.00 H new ATOM 0 HB THR A 13 3.097 9.987 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.649 9.689 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.779 11.620 6.577 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.032 11.350 4.984 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.336 10.587 6.434 1.00 0.00 H new ATOM 231 N CYS A 14 -0.682 8.976 3.896 1.00 0.00 N ATOM 232 CA CYS A 14 -1.636 9.474 2.919 1.00 0.00 C ATOM 233 C CYS A 14 -1.477 10.992 2.822 1.00 0.00 C ATOM 234 O CYS A 14 -1.655 11.703 3.810 1.00 0.00 O ATOM 235 CB CYS A 14 -3.069 9.072 3.274 1.00 0.00 C ATOM 236 SG CYS A 14 -3.463 7.307 2.994 1.00 0.00 S ATOM 0 H CYS A 14 -1.096 8.463 4.674 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.432 9.026 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.248 9.308 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.758 9.681 2.688 1.00 0.00 H new ATOM 241 N PRO A 15 -1.134 11.456 1.590 1.00 0.00 N ATOM 242 CA PRO A 15 -0.948 12.877 1.351 1.00 0.00 C ATOM 243 C PRO A 15 -2.293 13.603 1.288 1.00 0.00 C ATOM 244 O PRO A 15 -3.332 12.976 1.088 1.00 0.00 O ATOM 245 CB PRO A 15 -0.168 12.958 0.049 1.00 0.00 C ATOM 246 CG PRO A 15 -0.348 11.610 -0.629 1.00 0.00 C ATOM 247 CD PRO A 15 -0.914 10.644 0.398 1.00 0.00 C ATOM 0 HA PRO A 15 -0.405 13.372 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.542 13.765 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.886 13.163 0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.021 11.698 -1.482 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.605 11.245 -1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.843 10.194 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.220 9.827 0.598 1.00 0.00 H new ATOM 255 N ALA A 16 -2.231 14.915 1.463 1.00 0.00 N ATOM 256 CA ALA A 16 -3.431 15.733 1.429 1.00 0.00 C ATOM 257 C ALA A 16 -4.329 15.265 0.282 1.00 0.00 C ATOM 258 O ALA A 16 -3.867 15.105 -0.847 1.00 0.00 O ATOM 259 CB ALA A 16 -3.041 17.207 1.300 1.00 0.00 C ATOM 0 H ALA A 16 -1.367 15.432 1.629 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.996 15.625 2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.941 17.821 1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.428 17.497 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.475 17.355 0.380 1.00 0.00 H new ATOM 265 N GLY A 17 -5.596 15.059 0.611 1.00 0.00 N ATOM 266 CA GLY A 17 -6.563 14.612 -0.378 1.00 0.00 C ATOM 267 C GLY A 17 -7.113 13.230 -0.021 1.00 0.00 C ATOM 268 O GLY A 17 -8.317 12.995 -0.111 1.00 0.00 O ATOM 0 H GLY A 17 -5.975 15.193 1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.382 15.328 -0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.094 14.578 -1.361 1.00 0.00 H new ATOM 272 N LYS A 18 -6.205 12.351 0.376 1.00 0.00 N ATOM 273 CA LYS A 18 -6.584 10.998 0.747 1.00 0.00 C ATOM 274 C LYS A 18 -6.421 10.823 2.258 1.00 0.00 C ATOM 275 O LYS A 18 -5.452 11.308 2.842 1.00 0.00 O ATOM 276 CB LYS A 18 -5.799 9.977 -0.079 1.00 0.00 C ATOM 277 CG LYS A 18 -5.944 10.254 -1.576 1.00 0.00 C ATOM 278 CD LYS A 18 -4.918 9.457 -2.384 1.00 0.00 C ATOM 279 CE LYS A 18 -3.601 10.225 -2.507 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.661 11.180 -3.636 1.00 0.00 N ATOM 0 H LYS A 18 -5.207 12.549 0.449 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.635 10.820 0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.746 10.011 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.156 8.972 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.951 9.993 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.814 11.319 -1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.739 8.495 -1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.315 9.248 -3.377 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.398 10.761 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.778 9.526 -2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.759 11.693 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.833 10.661 -4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.433 11.858 -3.477 1.00 0.00 H new ATOM 294 N ASN A 19 -7.383 10.130 2.849 1.00 0.00 N ATOM 295 CA ASN A 19 -7.358 9.885 4.281 1.00 0.00 C ATOM 296 C ASN A 19 -7.918 8.490 4.565 1.00 0.00 C ATOM 297 O ASN A 19 -8.285 8.184 5.699 1.00 0.00 O ATOM 298 CB ASN A 19 -8.221 10.903 5.029 1.00 0.00 C ATOM 299 CG ASN A 19 -7.540 12.272 5.071 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.785 12.591 5.975 1.00 0.00 O ATOM 301 ND2 ASN A 19 -7.849 13.062 4.047 1.00 0.00 N ATOM 0 H ASN A 19 -8.185 9.730 2.362 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.326 9.970 4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.192 10.990 4.541 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.405 10.553 6.045 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.447 13.997 3.985 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.488 12.733 3.324 1.00 0.00 H new ATOM 308 N LEU A 20 -7.967 7.681 3.516 1.00 0.00 N ATOM 309 CA LEU A 20 -8.477 6.326 3.639 1.00 0.00 C ATOM 310 C LEU A 20 -7.517 5.360 2.943 1.00 0.00 C ATOM 311 O LEU A 20 -6.771 5.757 2.049 1.00 0.00 O ATOM 312 CB LEU A 20 -9.915 6.246 3.121 1.00 0.00 C ATOM 313 CG LEU A 20 -10.955 7.054 3.899 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.215 7.276 3.062 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.268 6.395 5.244 1.00 0.00 C ATOM 0 H LEU A 20 -7.662 7.938 2.577 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.524 6.029 4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.925 6.581 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.222 5.200 3.121 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.534 8.036 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.938 7.853 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.957 7.821 2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.649 6.312 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.010 6.990 5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.660 5.392 5.075 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.357 6.333 5.840 1.00 0.00 H new ATOM 327 N CYS A 21 -7.568 4.110 3.378 1.00 0.00 N ATOM 328 CA CYS A 21 -6.712 3.083 2.808 1.00 0.00 C ATOM 329 C CYS A 21 -7.581 2.146 1.967 1.00 0.00 C ATOM 330 O CYS A 21 -8.609 1.660 2.436 1.00 0.00 O ATOM 331 CB CYS A 21 -5.938 2.327 3.889 1.00 0.00 C ATOM 332 SG CYS A 21 -4.918 3.382 4.983 1.00 0.00 S ATOM 0 H CYS A 21 -8.189 3.785 4.119 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.958 3.547 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.647 1.771 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.290 1.594 3.407 1.00 0.00 H new ATOM 337 N TYR A 22 -7.136 1.919 0.740 1.00 0.00 N ATOM 338 CA TYR A 22 -7.860 1.049 -0.170 1.00 0.00 C ATOM 339 C TYR A 22 -7.085 -0.247 -0.422 1.00 0.00 C ATOM 340 O TYR A 22 -5.860 -0.232 -0.524 1.00 0.00 O ATOM 341 CB TYR A 22 -7.981 1.821 -1.485 1.00 0.00 C ATOM 342 CG TYR A 22 -6.827 1.575 -2.460 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.755 0.386 -3.158 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.859 2.541 -2.641 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.669 0.154 -4.075 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.773 2.309 -3.558 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.732 1.127 -4.230 1.00 0.00 C ATOM 348 OH TYR A 22 -3.706 0.909 -5.096 1.00 0.00 O ATOM 0 H TYR A 22 -6.282 2.323 0.355 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.830 0.779 0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.918 1.547 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.036 2.887 -1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.513 -0.370 -3.016 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.916 3.471 -2.095 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.600 -0.772 -4.627 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.008 3.057 -3.709 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.114 1.690 -5.105 1.00 0.00 H new ATOM 358 N LYS A 23 -7.833 -1.337 -0.516 1.00 0.00 N ATOM 359 CA LYS A 23 -7.232 -2.638 -0.754 1.00 0.00 C ATOM 360 C LYS A 23 -8.119 -3.437 -1.712 1.00 0.00 C ATOM 361 O LYS A 23 -9.180 -3.921 -1.322 1.00 0.00 O ATOM 362 CB LYS A 23 -6.958 -3.352 0.571 1.00 0.00 C ATOM 363 CG LYS A 23 -8.150 -3.221 1.521 1.00 0.00 C ATOM 364 CD LYS A 23 -7.987 -4.138 2.735 1.00 0.00 C ATOM 365 CE LYS A 23 -8.866 -5.383 2.604 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.446 -6.192 1.438 1.00 0.00 N ATOM 0 H LYS A 23 -8.849 -1.346 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.261 -2.527 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.751 -4.406 0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.068 -2.930 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.244 -2.187 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.070 -3.471 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.943 -4.435 2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.251 -3.596 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.798 -5.981 3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.910 -5.089 2.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.959 -7.097 1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.660 -5.675 0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.423 -6.374 1.492 1.00 0.00 H new ATOM 380 N MET A 24 -7.651 -3.549 -2.946 1.00 0.00 N ATOM 381 CA MET A 24 -8.388 -4.280 -3.962 1.00 0.00 C ATOM 382 C MET A 24 -7.818 -5.689 -4.146 1.00 0.00 C ATOM 383 O MET A 24 -6.603 -5.875 -4.144 1.00 0.00 O ATOM 384 CB MET A 24 -8.316 -3.523 -5.290 1.00 0.00 C ATOM 385 CG MET A 24 -9.075 -4.270 -6.389 1.00 0.00 C ATOM 386 SD MET A 24 -7.965 -5.360 -7.264 1.00 0.00 S ATOM 387 CE MET A 24 -7.351 -4.241 -8.512 1.00 0.00 C ATOM 0 H MET A 24 -6.770 -3.146 -3.265 1.00 0.00 H new ATOM 0 HA MET A 24 -9.425 -4.367 -3.639 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.736 -2.525 -5.167 1.00 0.00 H new ATOM 0 HB3 MET A 24 -7.274 -3.396 -5.584 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.892 -4.844 -5.952 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.521 -3.558 -7.083 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.639 -4.764 -9.151 1.00 0.00 H new ATOM 0 HE2 MET A 24 -8.183 -3.878 -9.116 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.856 -3.397 -8.032 1.00 0.00 H new ATOM 397 N PHE A 25 -8.724 -6.643 -4.300 1.00 0.00 N ATOM 398 CA PHE A 25 -8.327 -8.029 -4.484 1.00 0.00 C ATOM 399 C PHE A 25 -9.265 -8.743 -5.459 1.00 0.00 C ATOM 400 O PHE A 25 -10.345 -8.241 -5.767 1.00 0.00 O ATOM 401 CB PHE A 25 -8.421 -8.707 -3.116 1.00 0.00 C ATOM 402 CG PHE A 25 -9.694 -8.366 -2.338 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.813 -7.159 -1.723 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.707 -9.271 -2.263 1.00 0.00 C ATOM 405 CE1 PHE A 25 -10.994 -6.843 -1.002 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.888 -8.955 -1.541 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.007 -7.748 -0.926 1.00 0.00 C ATOM 0 H PHE A 25 -9.732 -6.484 -4.301 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.318 -8.075 -4.893 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.370 -9.787 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.555 -8.420 -2.519 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.009 -6.441 -1.783 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.613 -10.229 -2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.088 -5.884 -0.514 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.692 -9.673 -1.480 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.906 -7.508 -0.377 1.00 0.00 H new ATOM 417 N MET A 26 -8.819 -9.903 -5.918 1.00 0.00 N ATOM 418 CA MET A 26 -9.605 -10.691 -6.852 1.00 0.00 C ATOM 419 C MET A 26 -10.527 -11.661 -6.110 1.00 0.00 C ATOM 420 O MET A 26 -10.121 -12.280 -5.128 1.00 0.00 O ATOM 421 CB MET A 26 -8.668 -11.478 -7.771 1.00 0.00 C ATOM 422 CG MET A 26 -8.327 -10.673 -9.026 1.00 0.00 C ATOM 423 SD MET A 26 -6.718 -9.920 -8.851 1.00 0.00 S ATOM 424 CE MET A 26 -6.648 -8.983 -10.368 1.00 0.00 C ATOM 0 H MET A 26 -7.923 -10.316 -5.660 1.00 0.00 H new ATOM 0 HA MET A 26 -10.221 -10.013 -7.442 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.752 -11.728 -7.235 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.138 -12.420 -8.055 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.340 -11.324 -9.900 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.082 -9.904 -9.191 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.700 -8.447 -10.421 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.730 -9.660 -11.218 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.471 -8.269 -10.393 1.00 0.00 H new ATOM 434 N VAL A 27 -11.750 -11.763 -6.609 1.00 0.00 N ATOM 435 CA VAL A 27 -12.733 -12.647 -6.006 1.00 0.00 C ATOM 436 C VAL A 27 -12.293 -14.100 -6.200 1.00 0.00 C ATOM 437 O VAL A 27 -12.877 -14.827 -7.002 1.00 0.00 O ATOM 438 CB VAL A 27 -14.120 -12.360 -6.585 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.183 -12.734 -8.068 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.207 -13.086 -5.790 1.00 0.00 C ATOM 0 H VAL A 27 -12.083 -11.248 -7.424 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.800 -12.468 -4.933 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.303 -11.289 -6.501 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.179 -12.520 -8.455 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.446 -12.152 -8.622 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.969 -13.796 -8.185 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.183 -12.865 -6.222 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.029 -14.161 -5.827 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.185 -12.750 -4.753 1.00 0.00 H new ATOM 450 N ALA A 28 -11.266 -14.478 -5.452 1.00 0.00 N ATOM 451 CA ALA A 28 -10.742 -15.831 -5.532 1.00 0.00 C ATOM 452 C ALA A 28 -9.719 -16.043 -4.414 1.00 0.00 C ATOM 453 O ALA A 28 -9.708 -17.089 -3.768 1.00 0.00 O ATOM 454 CB ALA A 28 -10.144 -16.066 -6.921 1.00 0.00 C ATOM 0 H ALA A 28 -10.784 -13.872 -4.789 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.540 -16.561 -5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.751 -17.081 -6.981 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.917 -15.931 -7.678 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.338 -15.354 -7.095 1.00 0.00 H new ATOM 460 N ALA A 29 -8.884 -15.033 -4.220 1.00 0.00 N ATOM 461 CA ALA A 29 -7.859 -15.095 -3.191 1.00 0.00 C ATOM 462 C ALA A 29 -8.033 -13.916 -2.232 1.00 0.00 C ATOM 463 O ALA A 29 -7.318 -12.920 -2.331 1.00 0.00 O ATOM 464 CB ALA A 29 -6.477 -15.115 -3.847 1.00 0.00 C ATOM 0 H ALA A 29 -8.896 -14.167 -4.758 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.956 -16.011 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.709 -15.161 -3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.394 -15.988 -4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.342 -14.210 -4.439 1.00 0.00 H new ATOM 470 N PRO A 30 -9.012 -14.072 -1.301 1.00 0.00 N ATOM 471 CA PRO A 30 -9.289 -13.032 -0.325 1.00 0.00 C ATOM 472 C PRO A 30 -8.213 -12.999 0.762 1.00 0.00 C ATOM 473 O PRO A 30 -8.272 -12.177 1.675 1.00 0.00 O ATOM 474 CB PRO A 30 -10.671 -13.358 0.217 1.00 0.00 C ATOM 475 CG PRO A 30 -10.921 -14.817 -0.130 1.00 0.00 C ATOM 476 CD PRO A 30 -9.878 -15.238 -1.154 1.00 0.00 C ATOM 0 HA PRO A 30 -9.272 -12.033 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.715 -13.200 1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.428 -12.715 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.852 -15.439 0.763 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.926 -14.947 -0.533 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.317 -16.108 -0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.341 -15.509 -2.103 1.00 0.00 H new ATOM 484 N HIS A 31 -7.254 -13.904 0.628 1.00 0.00 N ATOM 485 CA HIS A 31 -6.167 -13.990 1.587 1.00 0.00 C ATOM 486 C HIS A 31 -5.073 -12.987 1.214 1.00 0.00 C ATOM 487 O HIS A 31 -4.662 -12.175 2.042 1.00 0.00 O ATOM 488 CB HIS A 31 -5.645 -15.424 1.691 1.00 0.00 C ATOM 489 CG HIS A 31 -4.456 -15.581 2.609 1.00 0.00 C ATOM 490 ND1 HIS A 31 -3.310 -16.265 2.242 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.248 -15.135 3.881 1.00 0.00 C ATOM 492 CE1 HIS A 31 -2.458 -16.227 3.256 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.041 -15.526 4.271 1.00 0.00 N ATOM 0 H HIS A 31 -7.208 -14.584 -0.131 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.532 -13.725 2.579 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.451 -16.068 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.371 -15.773 0.695 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.947 -14.561 4.471 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.474 -16.673 3.276 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.619 -15.334 5.180 1.00 0.00 H new ATOM 501 N VAL A 32 -4.634 -13.075 -0.032 1.00 0.00 N ATOM 502 CA VAL A 32 -3.597 -12.185 -0.525 1.00 0.00 C ATOM 503 C VAL A 32 -4.239 -11.064 -1.345 1.00 0.00 C ATOM 504 O VAL A 32 -5.078 -11.323 -2.206 1.00 0.00 O ATOM 505 CB VAL A 32 -2.556 -12.982 -1.315 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.375 -12.095 -1.716 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.081 -14.201 -0.522 1.00 0.00 C ATOM 0 H VAL A 32 -4.978 -13.749 -0.716 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.068 -11.718 0.306 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.031 -13.341 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.650 -12.686 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.731 -11.274 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.901 -11.693 -0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.342 -14.750 -1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.632 -13.873 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.930 -14.850 -0.310 1.00 0.00 H new ATOM 517 N PRO A 33 -3.810 -9.811 -1.039 1.00 0.00 N ATOM 518 CA PRO A 33 -4.334 -8.649 -1.737 1.00 0.00 C ATOM 519 C PRO A 33 -3.746 -8.545 -3.146 1.00 0.00 C ATOM 520 O PRO A 33 -3.059 -9.456 -3.605 1.00 0.00 O ATOM 521 CB PRO A 33 -3.976 -7.465 -0.855 1.00 0.00 C ATOM 522 CG PRO A 33 -2.866 -7.950 0.064 1.00 0.00 C ATOM 523 CD PRO A 33 -2.818 -9.467 -0.025 1.00 0.00 C ATOM 0 HA PRO A 33 -5.412 -8.701 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.644 -6.618 -1.455 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.840 -7.130 -0.281 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.909 -7.520 -0.232 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.054 -7.633 1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.825 -9.816 -0.308 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.056 -9.928 0.934 1.00 0.00 H new ATOM 531 N VAL A 34 -4.038 -7.425 -3.793 1.00 0.00 N ATOM 532 CA VAL A 34 -3.546 -7.190 -5.140 1.00 0.00 C ATOM 533 C VAL A 34 -2.881 -5.814 -5.202 1.00 0.00 C ATOM 534 O VAL A 34 -1.673 -5.713 -5.414 1.00 0.00 O ATOM 535 CB VAL A 34 -4.686 -7.349 -6.148 1.00 0.00 C ATOM 536 CG1 VAL A 34 -4.236 -6.944 -7.553 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.232 -8.778 -6.137 1.00 0.00 C ATOM 0 H VAL A 34 -4.609 -6.671 -3.409 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.790 -7.929 -5.405 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.493 -6.680 -5.849 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.065 -7.066 -8.250 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.918 -5.901 -7.547 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.404 -7.575 -7.865 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.041 -8.864 -6.862 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.435 -9.474 -6.398 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.609 -9.016 -5.142 1.00 0.00 H new ATOM 547 N LYS A 35 -3.698 -4.788 -5.013 1.00 0.00 N ATOM 548 CA LYS A 35 -3.203 -3.422 -5.045 1.00 0.00 C ATOM 549 C LYS A 35 -3.676 -2.683 -3.791 1.00 0.00 C ATOM 550 O LYS A 35 -4.872 -2.630 -3.512 1.00 0.00 O ATOM 551 CB LYS A 35 -3.607 -2.736 -6.352 1.00 0.00 C ATOM 552 CG LYS A 35 -2.868 -3.347 -7.544 1.00 0.00 C ATOM 553 CD LYS A 35 -3.536 -2.955 -8.863 1.00 0.00 C ATOM 554 CE LYS A 35 -3.400 -1.453 -9.120 1.00 0.00 C ATOM 555 NZ LYS A 35 -4.683 -0.764 -8.852 1.00 0.00 N ATOM 0 H LYS A 35 -4.699 -4.875 -4.837 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.113 -3.411 -5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.683 -2.831 -6.499 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.387 -1.670 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.831 -3.012 -7.544 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.852 -4.433 -7.449 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.083 -3.511 -9.684 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.591 -3.229 -8.837 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.618 -1.038 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.096 -1.281 -10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.574 0.255 -9.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.421 -1.148 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.957 -0.914 -7.860 1.00 0.00 H new ATOM 569 N ARG A 36 -2.711 -2.132 -3.070 1.00 0.00 N ATOM 570 CA ARG A 36 -3.014 -1.399 -1.852 1.00 0.00 C ATOM 571 C ARG A 36 -2.325 -0.033 -1.870 1.00 0.00 C ATOM 572 O ARG A 36 -1.140 0.065 -2.187 1.00 0.00 O ATOM 573 CB ARG A 36 -2.560 -2.175 -0.614 1.00 0.00 C ATOM 574 CG ARG A 36 -3.184 -3.572 -0.584 1.00 0.00 C ATOM 575 CD ARG A 36 -3.058 -4.199 0.806 1.00 0.00 C ATOM 576 NE ARG A 36 -1.641 -4.520 1.090 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.241 -5.383 2.033 1.00 0.00 C ATOM 578 NH1 ARG A 36 -2.148 -6.017 2.789 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.065 -5.613 2.221 1.00 0.00 N ATOM 0 H ARG A 36 -1.720 -2.178 -3.305 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.095 -1.265 -1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.473 -2.258 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.841 -1.628 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.235 -3.511 -0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.694 -4.209 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.442 -3.512 1.560 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.663 -5.104 0.862 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.924 -4.055 0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.143 -5.842 2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.844 -6.674 3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.756 -5.131 1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.369 -6.270 2.939 1.00 0.00 H new ATOM 593 N GLY A 37 -3.096 0.988 -1.524 1.00 0.00 N ATOM 594 CA GLY A 37 -2.574 2.344 -1.497 1.00 0.00 C ATOM 595 C GLY A 37 -3.528 3.283 -0.755 1.00 0.00 C ATOM 596 O GLY A 37 -4.365 2.833 0.026 1.00 0.00 O ATOM 0 H GLY A 37 -4.078 0.903 -1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.598 2.353 -1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.426 2.701 -2.516 1.00 0.00 H new ATOM 600 N CYS A 38 -3.369 4.570 -1.026 1.00 0.00 N ATOM 601 CA CYS A 38 -4.205 5.577 -0.394 1.00 0.00 C ATOM 602 C CYS A 38 -5.360 5.906 -1.342 1.00 0.00 C ATOM 603 O CYS A 38 -5.328 5.538 -2.515 1.00 0.00 O ATOM 604 CB CYS A 38 -3.403 6.824 -0.017 1.00 0.00 C ATOM 605 SG CYS A 38 -2.356 6.642 1.472 1.00 0.00 S ATOM 0 H CYS A 38 -2.674 4.939 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.604 5.186 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.768 7.099 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.096 7.650 0.142 1.00 0.00 H new ATOM 610 N ILE A 39 -6.352 6.595 -0.798 1.00 0.00 N ATOM 611 CA ILE A 39 -7.515 6.977 -1.580 1.00 0.00 C ATOM 612 C ILE A 39 -8.317 8.031 -0.813 1.00 0.00 C ATOM 613 O ILE A 39 -8.222 8.118 0.410 1.00 0.00 O ATOM 614 CB ILE A 39 -8.332 5.742 -1.965 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.155 6.001 -3.229 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.206 5.278 -0.798 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.450 4.694 -3.968 1.00 0.00 C ATOM 0 H ILE A 39 -6.374 6.899 0.175 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.208 7.433 -2.521 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.640 4.931 -2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.091 6.492 -2.964 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.614 6.681 -3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.776 4.399 -1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.573 5.027 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.892 6.077 -0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.036 4.906 -4.862 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.512 4.218 -4.253 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.012 4.026 -3.316 1.00 0.00 H new ATOM 629 N ASP A 40 -9.087 8.804 -1.564 1.00 0.00 N ATOM 630 CA ASP A 40 -9.905 9.848 -0.970 1.00 0.00 C ATOM 631 C ASP A 40 -11.355 9.368 -0.884 1.00 0.00 C ATOM 632 O ASP A 40 -11.949 9.364 0.193 1.00 0.00 O ATOM 633 CB ASP A 40 -9.877 11.120 -1.820 1.00 0.00 C ATOM 634 CG ASP A 40 -10.778 12.251 -1.320 1.00 0.00 C ATOM 635 OD1 ASP A 40 -11.050 12.264 -0.100 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.175 13.078 -2.170 1.00 0.00 O ATOM 0 H ASP A 40 -9.162 8.729 -2.578 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.505 10.067 0.020 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.851 11.486 -1.866 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.170 10.865 -2.838 1.00 0.00 H new ATOM 641 N VAL A 41 -11.883 8.975 -2.034 1.00 0.00 N ATOM 642 CA VAL A 41 -13.252 8.494 -2.103 1.00 0.00 C ATOM 643 C VAL A 41 -13.246 6.985 -2.355 1.00 0.00 C ATOM 644 O VAL A 41 -12.646 6.515 -3.321 1.00 0.00 O ATOM 645 CB VAL A 41 -14.028 9.274 -3.166 1.00 0.00 C ATOM 646 CG1 VAL A 41 -15.476 8.786 -3.257 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.973 10.778 -2.891 1.00 0.00 C ATOM 0 H VAL A 41 -11.387 8.980 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.764 8.664 -1.156 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.552 9.091 -4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -16.005 9.357 -4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.488 7.729 -3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -15.968 8.924 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -14.532 11.309 -3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -14.412 10.986 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -12.935 11.112 -2.901 1.00 0.00 H new ATOM 657 N CYS A 42 -13.921 6.266 -1.469 1.00 0.00 N ATOM 658 CA CYS A 42 -14.001 4.820 -1.583 1.00 0.00 C ATOM 659 C CYS A 42 -14.973 4.480 -2.715 1.00 0.00 C ATOM 660 O CYS A 42 -16.154 4.817 -2.646 1.00 0.00 O ATOM 661 CB CYS A 42 -14.414 4.170 -0.261 1.00 0.00 C ATOM 662 SG CYS A 42 -14.316 2.343 -0.241 1.00 0.00 S ATOM 0 H CYS A 42 -14.417 6.659 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.016 4.416 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.780 4.563 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.437 4.468 -0.030 1.00 0.00 H new ATOM 667 N PRO A 43 -14.426 3.800 -3.758 1.00 0.00 N ATOM 668 CA PRO A 43 -15.231 3.411 -4.903 1.00 0.00 C ATOM 669 C PRO A 43 -16.136 2.226 -4.560 1.00 0.00 C ATOM 670 O PRO A 43 -16.003 1.627 -3.493 1.00 0.00 O ATOM 671 CB PRO A 43 -14.228 3.094 -6.000 1.00 0.00 C ATOM 672 CG PRO A 43 -12.899 2.868 -5.298 1.00 0.00 C ATOM 673 CD PRO A 43 -13.031 3.385 -3.874 1.00 0.00 C ATOM 0 HA PRO A 43 -15.915 4.197 -5.222 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.529 2.209 -6.560 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.158 3.915 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.643 1.809 -5.297 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.097 3.390 -5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.787 2.610 -3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.353 4.219 -3.691 1.00 0.00 H new ATOM 681 N LYS A 44 -17.037 1.923 -5.483 1.00 0.00 N ATOM 682 CA LYS A 44 -17.963 0.821 -5.291 1.00 0.00 C ATOM 683 C LYS A 44 -17.268 -0.493 -5.654 1.00 0.00 C ATOM 684 O LYS A 44 -16.290 -0.497 -6.400 1.00 0.00 O ATOM 685 CB LYS A 44 -19.257 1.067 -6.070 1.00 0.00 C ATOM 686 CG LYS A 44 -20.363 0.113 -5.612 1.00 0.00 C ATOM 687 CD LYS A 44 -21.726 0.556 -6.148 1.00 0.00 C ATOM 688 CE LYS A 44 -22.824 -0.424 -5.730 1.00 0.00 C ATOM 689 NZ LYS A 44 -24.137 0.017 -6.251 1.00 0.00 N ATOM 0 H LYS A 44 -17.145 2.422 -6.366 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.257 0.748 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.580 2.098 -5.929 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -19.075 0.933 -7.136 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.143 -0.897 -5.958 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.390 0.078 -4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.961 1.553 -5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.689 0.624 -7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.593 -1.421 -6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.862 -0.495 -4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.871 -0.659 -5.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -24.362 0.959 -5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -24.101 0.061 -7.289 1.00 0.00 H new ATOM 703 N SER A 45 -17.800 -1.577 -5.108 1.00 0.00 N ATOM 704 CA SER A 45 -17.242 -2.894 -5.364 1.00 0.00 C ATOM 705 C SER A 45 -17.973 -3.553 -6.536 1.00 0.00 C ATOM 706 O SER A 45 -19.073 -3.138 -6.898 1.00 0.00 O ATOM 707 CB SER A 45 -17.327 -3.780 -4.120 1.00 0.00 C ATOM 708 OG SER A 45 -16.313 -3.465 -3.170 1.00 0.00 O ATOM 0 H SER A 45 -18.611 -1.570 -4.490 1.00 0.00 H new ATOM 0 HA SER A 45 -16.189 -2.775 -5.621 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.307 -3.662 -3.657 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.237 -4.826 -4.413 1.00 0.00 H new ATOM 0 HG SER A 45 -16.402 -4.051 -2.390 1.00 0.00 H new ATOM 714 N SER A 46 -17.333 -4.569 -7.096 1.00 0.00 N ATOM 715 CA SER A 46 -17.909 -5.289 -8.219 1.00 0.00 C ATOM 716 C SER A 46 -17.864 -6.795 -7.953 1.00 0.00 C ATOM 717 O SER A 46 -17.434 -7.228 -6.885 1.00 0.00 O ATOM 718 CB SER A 46 -17.175 -4.958 -9.520 1.00 0.00 C ATOM 719 OG SER A 46 -15.869 -5.526 -9.556 1.00 0.00 O ATOM 0 H SER A 46 -16.421 -4.911 -6.793 1.00 0.00 H new ATOM 0 HA SER A 46 -18.947 -4.977 -8.330 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.754 -5.327 -10.367 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.103 -3.876 -9.630 1.00 0.00 H new ATOM 0 HG SER A 46 -15.529 -5.622 -8.642 1.00 0.00 H new ATOM 725 N LEU A 47 -18.315 -7.552 -8.942 1.00 0.00 N ATOM 726 CA LEU A 47 -18.332 -9.000 -8.829 1.00 0.00 C ATOM 727 C LEU A 47 -16.965 -9.555 -9.233 1.00 0.00 C ATOM 728 O LEU A 47 -16.668 -10.724 -8.990 1.00 0.00 O ATOM 729 CB LEU A 47 -19.495 -9.587 -9.631 1.00 0.00 C ATOM 730 CG LEU A 47 -20.886 -9.049 -9.286 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.941 -9.602 -10.246 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.237 -9.332 -7.824 1.00 0.00 C ATOM 0 H LEU A 47 -18.672 -7.189 -9.826 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.505 -9.299 -7.795 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.309 -9.405 -10.690 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.500 -10.668 -9.489 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.874 -7.966 -9.410 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.920 -9.204 -9.979 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.695 -9.307 -11.266 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.960 -10.690 -10.178 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.230 -8.939 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.226 -10.408 -7.649 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.506 -8.851 -7.175 1.00 0.00 H new ATOM 744 N LEU A 48 -16.168 -8.691 -9.844 1.00 0.00 N ATOM 745 CA LEU A 48 -14.839 -9.080 -10.285 1.00 0.00 C ATOM 746 C LEU A 48 -13.824 -8.743 -9.190 1.00 0.00 C ATOM 747 O LEU A 48 -13.252 -9.640 -8.572 1.00 0.00 O ATOM 748 CB LEU A 48 -14.516 -8.445 -11.639 1.00 0.00 C ATOM 749 CG LEU A 48 -13.181 -8.848 -12.267 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.237 -10.279 -12.805 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.757 -7.847 -13.344 1.00 0.00 C ATOM 0 H LEU A 48 -16.417 -7.722 -10.044 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.791 -10.157 -10.445 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.314 -8.699 -12.337 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.527 -7.361 -11.522 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.418 -8.827 -11.489 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.275 -10.540 -13.246 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.460 -10.966 -11.989 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -14.016 -10.352 -13.564 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.805 -8.157 -13.774 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.515 -7.812 -14.127 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.649 -6.858 -12.899 1.00 0.00 H new ATOM 763 N VAL A 49 -13.633 -7.449 -8.984 1.00 0.00 N ATOM 764 CA VAL A 49 -12.697 -6.982 -7.975 1.00 0.00 C ATOM 765 C VAL A 49 -13.476 -6.426 -6.781 1.00 0.00 C ATOM 766 O VAL A 49 -14.593 -5.936 -6.939 1.00 0.00 O ATOM 767 CB VAL A 49 -11.732 -5.964 -8.586 1.00 0.00 C ATOM 768 CG1 VAL A 49 -10.751 -6.644 -9.543 1.00 0.00 C ATOM 769 CG2 VAL A 49 -12.495 -4.840 -9.289 1.00 0.00 C ATOM 0 H VAL A 49 -14.110 -6.709 -9.498 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.087 -7.808 -7.609 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.154 -5.520 -7.775 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.077 -5.898 -9.963 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.172 -7.392 -9.000 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.304 -7.128 -10.348 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.786 -4.130 -9.715 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -13.110 -5.260 -10.085 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -13.133 -4.328 -8.569 1.00 0.00 H new ATOM 779 N LYS A 50 -12.856 -6.521 -5.614 1.00 0.00 N ATOM 780 CA LYS A 50 -13.478 -6.034 -4.394 1.00 0.00 C ATOM 781 C LYS A 50 -12.593 -4.950 -3.775 1.00 0.00 C ATOM 782 O LYS A 50 -11.451 -5.213 -3.403 1.00 0.00 O ATOM 783 CB LYS A 50 -13.782 -7.196 -3.447 1.00 0.00 C ATOM 784 CG LYS A 50 -15.041 -7.946 -3.886 1.00 0.00 C ATOM 785 CD LYS A 50 -15.244 -9.212 -3.050 1.00 0.00 C ATOM 786 CE LYS A 50 -16.461 -10.001 -3.538 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.709 -9.256 -3.255 1.00 0.00 N ATOM 0 H LYS A 50 -11.929 -6.928 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.441 -5.573 -4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.935 -7.882 -3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.914 -6.818 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.910 -7.296 -3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.962 -8.211 -4.940 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.353 -9.837 -3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.377 -8.943 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.376 -10.187 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.492 -10.974 -3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.528 -9.876 -3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.707 -8.939 -2.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.770 -8.429 -3.883 1.00 0.00 H new ATOM 801 N TYR A 51 -13.155 -3.754 -3.682 1.00 0.00 N ATOM 802 CA TYR A 51 -12.432 -2.629 -3.114 1.00 0.00 C ATOM 803 C TYR A 51 -12.941 -2.304 -1.708 1.00 0.00 C ATOM 804 O TYR A 51 -13.936 -1.598 -1.551 1.00 0.00 O ATOM 805 CB TYR A 51 -12.714 -1.438 -4.033 1.00 0.00 C ATOM 806 CG TYR A 51 -11.710 -1.283 -5.176 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.534 -0.590 -4.972 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.980 -1.836 -6.412 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.588 -0.444 -6.048 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.034 -1.689 -7.488 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.885 -1.001 -7.253 1.00 0.00 C ATOM 812 OH TYR A 51 -8.992 -0.863 -8.269 1.00 0.00 O ATOM 0 H TYR A 51 -14.103 -3.539 -3.991 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.369 -2.856 -3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.714 -1.545 -4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.715 -0.525 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.323 -0.157 -4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.900 -2.378 -6.572 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.664 0.095 -5.902 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.233 -2.116 -8.460 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.335 -1.312 -9.070 1.00 0.00 H new ATOM 822 N VAL A 52 -12.234 -2.836 -0.721 1.00 0.00 N ATOM 823 CA VAL A 52 -12.602 -2.612 0.667 1.00 0.00 C ATOM 824 C VAL A 52 -11.704 -1.523 1.258 1.00 0.00 C ATOM 825 O VAL A 52 -10.480 -1.637 1.226 1.00 0.00 O ATOM 826 CB VAL A 52 -12.537 -3.928 1.445 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.670 -3.682 2.949 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.602 -4.909 0.953 1.00 0.00 C ATOM 0 H VAL A 52 -11.409 -3.421 -0.855 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.631 -2.259 0.737 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.560 -4.377 1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.621 -4.633 3.479 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.858 -3.037 3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.626 -3.201 3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.534 -5.836 1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.591 -4.471 1.089 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.442 -5.120 -0.104 1.00 0.00 H new ATOM 838 N CYS A 53 -12.348 -0.491 1.784 1.00 0.00 N ATOM 839 CA CYS A 53 -11.623 0.618 2.381 1.00 0.00 C ATOM 840 C CYS A 53 -11.862 0.590 3.892 1.00 0.00 C ATOM 841 O CYS A 53 -12.833 -0.004 4.360 1.00 0.00 O ATOM 842 CB CYS A 53 -12.029 1.958 1.764 1.00 0.00 C ATOM 843 SG CYS A 53 -12.354 1.906 -0.036 1.00 0.00 S ATOM 0 H CYS A 53 -13.364 -0.400 1.809 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.557 0.509 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -12.924 2.319 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.239 2.685 1.956 1.00 0.00 H new ATOM 848 N CYS A 54 -10.960 1.239 4.614 1.00 0.00 N ATOM 849 CA CYS A 54 -11.061 1.296 6.063 1.00 0.00 C ATOM 850 C CYS A 54 -10.446 2.615 6.535 1.00 0.00 C ATOM 851 O CYS A 54 -9.513 3.126 5.917 1.00 0.00 O ATOM 852 CB CYS A 54 -10.397 0.087 6.724 1.00 0.00 C ATOM 853 SG CYS A 54 -8.906 -0.535 5.865 1.00 0.00 S ATOM 0 H CYS A 54 -10.156 1.730 4.223 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.109 1.258 6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.126 0.353 7.746 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.126 -0.721 6.787 1.00 0.00 H new ATOM 858 N ASN A 55 -10.993 3.128 7.628 1.00 0.00 N ATOM 859 CA ASN A 55 -10.510 4.377 8.190 1.00 0.00 C ATOM 860 C ASN A 55 -9.629 4.077 9.405 1.00 0.00 C ATOM 861 O ASN A 55 -9.798 4.680 10.463 1.00 0.00 O ATOM 862 CB ASN A 55 -11.671 5.258 8.655 1.00 0.00 C ATOM 863 CG ASN A 55 -12.497 4.552 9.733 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.489 3.339 9.863 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.208 5.377 10.496 1.00 0.00 N ATOM 0 H ASN A 55 -11.766 2.701 8.139 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.948 4.900 7.416 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.284 6.199 9.046 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.309 5.504 7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.792 5.004 11.244 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.169 6.383 10.333 1.00 0.00 H new ATOM 872 N THR A 56 -8.707 3.146 9.211 1.00 0.00 N ATOM 873 CA THR A 56 -7.799 2.758 10.277 1.00 0.00 C ATOM 874 C THR A 56 -6.382 2.573 9.730 1.00 0.00 C ATOM 875 O THR A 56 -6.203 2.252 8.556 1.00 0.00 O ATOM 876 CB THR A 56 -8.361 1.502 10.944 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.069 0.840 9.899 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.441 1.822 11.980 1.00 0.00 C ATOM 0 H THR A 56 -8.569 2.649 8.331 1.00 0.00 H new ATOM 0 HA THR A 56 -7.722 3.539 11.034 1.00 0.00 H new ATOM 0 HB THR A 56 -7.550 0.952 11.422 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.465 0.013 10.245 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.806 0.895 12.423 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.020 2.456 12.760 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.267 2.343 11.496 1.00 0.00 H new ATOM 886 N ASP A 57 -5.411 2.784 10.607 1.00 0.00 N ATOM 887 CA ASP A 57 -4.016 2.645 10.226 1.00 0.00 C ATOM 888 C ASP A 57 -3.682 1.161 10.064 1.00 0.00 C ATOM 889 O ASP A 57 -4.295 0.309 10.705 1.00 0.00 O ATOM 890 CB ASP A 57 -3.092 3.223 11.300 1.00 0.00 C ATOM 891 CG ASP A 57 -3.292 4.711 11.593 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.356 5.479 10.609 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.377 5.046 12.794 1.00 0.00 O ATOM 0 H ASP A 57 -5.563 3.050 11.580 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.866 3.186 9.292 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.239 2.663 12.224 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.058 3.064 10.992 1.00 0.00 H new ATOM 898 N LYS A 58 -2.711 0.896 9.202 1.00 0.00 N ATOM 899 CA LYS A 58 -2.288 -0.470 8.947 1.00 0.00 C ATOM 900 C LYS A 58 -3.517 -1.381 8.906 1.00 0.00 C ATOM 901 O LYS A 58 -3.519 -2.455 9.505 1.00 0.00 O ATOM 902 CB LYS A 58 -1.235 -0.905 9.968 1.00 0.00 C ATOM 903 CG LYS A 58 -1.812 -0.903 11.386 1.00 0.00 C ATOM 904 CD LYS A 58 -0.850 -1.572 12.370 1.00 0.00 C ATOM 905 CE LYS A 58 -1.332 -1.397 13.811 1.00 0.00 C ATOM 906 NZ LYS A 58 -2.591 -2.145 14.031 1.00 0.00 N ATOM 0 H LYS A 58 -2.205 1.605 8.671 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.804 -0.543 7.973 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.873 -1.903 9.720 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.377 -0.234 9.920 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.007 0.122 11.702 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.768 -1.426 11.394 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.766 -2.633 12.137 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.145 -1.142 12.261 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.567 -1.750 14.502 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.489 -0.339 14.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.850 -2.100 15.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -3.350 -1.723 13.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.458 -3.138 13.752 1.00 0.00 H new ATOM 920 N CYS A 59 -4.533 -0.917 8.193 1.00 0.00 N ATOM 921 CA CYS A 59 -5.766 -1.676 8.066 1.00 0.00 C ATOM 922 C CYS A 59 -5.757 -2.383 6.709 1.00 0.00 C ATOM 923 O CYS A 59 -6.136 -3.549 6.610 1.00 0.00 O ATOM 924 CB CYS A 59 -6.998 -0.787 8.238 1.00 0.00 C ATOM 925 SG CYS A 59 -7.367 0.298 6.811 1.00 0.00 S ATOM 0 H CYS A 59 -4.528 -0.025 7.697 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.822 -2.419 8.862 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.863 -1.422 8.427 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.860 -0.166 9.123 1.00 0.00 H new ATOM 930 N ASN A 60 -5.320 -1.648 5.698 1.00 0.00 N ATOM 931 CA ASN A 60 -5.257 -2.189 4.351 1.00 0.00 C ATOM 932 C ASN A 60 -3.948 -2.963 4.178 1.00 0.00 C ATOM 933 O ASN A 60 -3.960 -4.138 3.814 1.00 0.00 O ATOM 934 CB ASN A 60 -5.288 -1.072 3.306 1.00 0.00 C ATOM 935 CG ASN A 60 -3.944 -0.342 3.244 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.305 -0.079 4.249 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.555 -0.031 2.011 1.00 0.00 N ATOM 0 H ASN A 60 -5.006 -0.681 5.784 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.120 -2.839 4.208 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.524 -1.491 2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.080 -0.364 3.549 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.672 0.458 1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.139 -0.281 1.213 1.00 0.00 H new