USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 406 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 23 ASN : amide:sc= 0 K(o=-0.13,f=-1.5) USER MOD Set 1.2: A 27 MET CE :methyl 158:sc= -0.125 (180deg=0) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -178:sc= 0.238 (180deg=0.408) USER MOD Set 2.2: A 39 SER OG : rot 80:sc= 1.18 USER MOD Set 2.3: A 57 ASN : amide:sc= -2.73! C(o=-1.3!,f=-11!) USER MOD Single : A 1 LYS N :NH3+ 156:sc= 0.401 (180deg=-0.182) USER MOD Single : A 1 LYS NZ :NH3+ 148:sc= 0.0157 (180deg=0.00368) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.123 USER MOD Single : A 18 ASN : amide:sc= 0.291 K(o=0.29,f=-6!) USER MOD Single : A 19 ASN : amide:sc= -4.3! C(o=-4.3!,f=-21!) USER MOD Single : A 20 TYR OH : rot 80:sc= -3.7! USER MOD Single : A 24 GLN :FLIP amide:sc= -1.23 F(o=-1.9!,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 131:sc= -0.138 (180deg=-0.996) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.07! C(o=-1.1!,f=-6.6!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.0329 USER MOD Single : A 48 ASN : amide:sc= -1.26 X(o=-1.3,f=-1.1!) USER MOD Single : A 50 LYS NZ :NH3+ 154:sc= -0.0535 (180deg=-0.744) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 123:sc= 0.911 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.918 10.555 -3.853 1.00 0.00 N ATOM 2 CA LYS A 1 -2.965 9.916 -4.806 1.00 0.00 C ATOM 3 C LYS A 1 -2.915 8.403 -4.574 1.00 0.00 C ATOM 4 O LYS A 1 -3.367 7.904 -3.562 1.00 0.00 O ATOM 5 CB LYS A 1 -1.610 10.547 -4.489 1.00 0.00 C ATOM 6 CG LYS A 1 -1.156 10.111 -3.093 1.00 0.00 C ATOM 7 CD LYS A 1 0.357 10.290 -2.967 1.00 0.00 C ATOM 8 CE LYS A 1 0.908 9.283 -1.954 1.00 0.00 C ATOM 9 NZ LYS A 1 1.477 10.114 -0.856 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.663 11.555 -3.725 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.884 10.490 -4.232 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.872 10.066 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.257 10.069 -5.845 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.873 10.245 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.683 11.634 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.667 10.701 -2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.425 9.069 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.833 10.144 -3.937 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.588 11.306 -2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.122 8.625 -1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.671 8.647 -2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.375 9.611 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.485 10.292 -1.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.969 11.020 -0.807 1.00 0.00 H new ATOM 25 N ASP A 2 -2.359 7.671 -5.501 1.00 0.00 N ATOM 26 CA ASP A 2 -2.269 6.192 -5.331 1.00 0.00 C ATOM 27 C ASP A 2 -0.841 5.804 -4.943 1.00 0.00 C ATOM 28 O ASP A 2 0.098 6.529 -5.202 1.00 0.00 O ATOM 29 CB ASP A 2 -2.631 5.610 -6.698 1.00 0.00 C ATOM 30 CG ASP A 2 -3.854 6.338 -7.258 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.583 6.921 -6.472 1.00 0.00 O ATOM 32 OD2 ASP A 2 -4.041 6.302 -8.463 1.00 0.00 O ATOM 0 H ASP A 2 -1.963 8.033 -6.369 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.930 5.821 -4.548 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.789 5.713 -7.383 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.840 4.544 -6.607 1.00 0.00 H new ATOM 37 N GLY A 3 -0.665 4.669 -4.322 1.00 0.00 N ATOM 38 CA GLY A 3 0.712 4.256 -3.926 1.00 0.00 C ATOM 39 C GLY A 3 0.650 3.102 -2.923 1.00 0.00 C ATOM 40 O GLY A 3 -0.408 2.606 -2.590 1.00 0.00 O ATOM 0 H GLY A 3 -1.407 4.015 -4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.276 3.951 -4.808 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.241 5.102 -3.486 1.00 0.00 H new ATOM 44 N TYR A 4 1.786 2.674 -2.438 1.00 0.00 N ATOM 45 CA TYR A 4 1.809 1.552 -1.455 1.00 0.00 C ATOM 46 C TYR A 4 2.052 2.093 -0.042 1.00 0.00 C ATOM 47 O TYR A 4 3.031 2.768 0.202 1.00 0.00 O ATOM 48 CB TYR A 4 2.980 0.670 -1.889 1.00 0.00 C ATOM 49 CG TYR A 4 2.757 0.182 -3.300 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.928 1.059 -4.378 1.00 0.00 C ATOM 51 CD2 TYR A 4 2.381 -1.147 -3.531 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.723 0.607 -5.687 1.00 0.00 C ATOM 53 CE2 TYR A 4 2.176 -1.598 -4.840 1.00 0.00 C ATOM 54 CZ TYR A 4 2.348 -0.722 -5.918 1.00 0.00 C ATOM 55 OH TYR A 4 2.146 -1.167 -7.208 1.00 0.00 O ATOM 0 H TYR A 4 2.701 3.054 -2.681 1.00 0.00 H new ATOM 0 HA TYR A 4 0.867 1.004 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.912 1.233 -1.832 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.078 -0.179 -1.212 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.218 2.084 -4.200 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.249 -1.824 -2.700 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.854 1.283 -6.519 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.885 -2.623 -5.018 1.00 0.00 H new ATOM 0 HH TYR A 4 1.891 -2.113 -7.192 1.00 0.00 H new ATOM 65 N PRO A 5 1.149 1.774 0.845 1.00 0.00 N ATOM 66 CA PRO A 5 1.269 2.234 2.250 1.00 0.00 C ATOM 67 C PRO A 5 2.361 1.449 2.981 1.00 0.00 C ATOM 68 O PRO A 5 2.514 0.258 2.796 1.00 0.00 O ATOM 69 CB PRO A 5 -0.101 1.933 2.844 1.00 0.00 C ATOM 70 CG PRO A 5 -0.657 0.826 2.004 1.00 0.00 C ATOM 71 CD PRO A 5 -0.056 0.966 0.629 1.00 0.00 C ATOM 0 HA PRO A 5 1.544 3.286 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.020 1.632 3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.745 2.812 2.814 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.411 -0.145 2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.744 0.887 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.188 -0.006 0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.745 1.455 -0.059 1.00 0.00 H new ATOM 79 N VAL A 6 3.119 2.109 3.815 1.00 0.00 N ATOM 80 CA VAL A 6 4.199 1.400 4.561 1.00 0.00 C ATOM 81 C VAL A 6 3.919 1.437 6.063 1.00 0.00 C ATOM 82 O VAL A 6 2.973 2.049 6.518 1.00 0.00 O ATOM 83 CB VAL A 6 5.481 2.169 4.245 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.773 2.082 2.747 1.00 0.00 C ATOM 85 CG2 VAL A 6 5.309 3.634 4.649 1.00 0.00 C ATOM 0 H VAL A 6 3.038 3.107 4.012 1.00 0.00 H new ATOM 0 HA VAL A 6 4.270 0.351 4.272 1.00 0.00 H new ATOM 0 HB VAL A 6 6.312 1.735 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.688 2.631 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.897 1.038 2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.943 2.516 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.223 4.183 4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.478 4.069 4.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.103 3.695 5.718 1.00 0.00 H new ATOM 95 N ASP A 7 4.744 0.790 6.836 1.00 0.00 N ATOM 96 CA ASP A 7 4.539 0.789 8.313 1.00 0.00 C ATOM 97 C ASP A 7 5.501 1.781 8.973 1.00 0.00 C ATOM 98 O ASP A 7 6.275 2.442 8.308 1.00 0.00 O ATOM 99 CB ASP A 7 4.859 -0.638 8.757 1.00 0.00 C ATOM 100 CG ASP A 7 6.362 -0.886 8.618 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.002 -0.128 7.909 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.846 -1.828 9.223 1.00 0.00 O ATOM 0 H ASP A 7 5.553 0.261 6.510 1.00 0.00 H new ATOM 0 HA ASP A 7 3.528 1.085 8.592 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.548 -0.788 9.791 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.303 -1.353 8.150 1.00 0.00 H new ATOM 107 N SER A 8 5.462 1.890 10.273 1.00 0.00 N ATOM 108 CA SER A 8 6.378 2.840 10.972 1.00 0.00 C ATOM 109 C SER A 8 7.822 2.613 10.518 1.00 0.00 C ATOM 110 O SER A 8 8.665 3.481 10.636 1.00 0.00 O ATOM 111 CB SER A 8 6.229 2.516 12.459 1.00 0.00 C ATOM 112 OG SER A 8 6.532 1.143 12.675 1.00 0.00 O ATOM 0 H SER A 8 4.836 1.363 10.882 1.00 0.00 H new ATOM 0 HA SER A 8 6.135 3.880 10.755 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.897 3.144 13.048 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.213 2.732 12.790 1.00 0.00 H new ATOM 0 HG SER A 8 6.439 0.933 13.628 1.00 0.00 H new ATOM 118 N LYS A 9 8.113 1.452 9.999 1.00 0.00 N ATOM 119 CA LYS A 9 9.503 1.168 9.537 1.00 0.00 C ATOM 120 C LYS A 9 9.723 1.757 8.142 1.00 0.00 C ATOM 121 O LYS A 9 10.748 2.347 7.859 1.00 0.00 O ATOM 122 CB LYS A 9 9.605 -0.358 9.495 1.00 0.00 C ATOM 123 CG LYS A 9 11.051 -0.780 9.761 1.00 0.00 C ATOM 124 CD LYS A 9 11.452 -0.365 11.178 1.00 0.00 C ATOM 125 CE LYS A 9 12.835 0.288 11.147 1.00 0.00 C ATOM 126 NZ LYS A 9 13.688 -0.585 12.001 1.00 0.00 N ATOM 0 H LYS A 9 7.449 0.687 9.874 1.00 0.00 H new ATOM 0 HA LYS A 9 10.254 1.608 10.193 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.943 -0.798 10.241 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.280 -0.728 8.523 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.153 -1.859 9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.716 -0.316 9.033 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.719 0.331 11.586 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.464 -1.236 11.834 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.222 0.346 10.130 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.800 1.307 11.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.655 -0.203 12.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.298 -0.616 12.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.707 -1.546 11.605 1.00 0.00 H new ATOM 140 N GLY A 10 8.766 1.600 7.269 1.00 0.00 N ATOM 141 CA GLY A 10 8.912 2.145 5.891 1.00 0.00 C ATOM 142 C GLY A 10 8.726 1.018 4.875 1.00 0.00 C ATOM 143 O GLY A 10 8.843 1.218 3.682 1.00 0.00 O ATOM 0 H GLY A 10 7.887 1.116 7.452 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.175 2.930 5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.895 2.599 5.770 1.00 0.00 H new ATOM 147 N CYS A 11 8.436 -0.169 5.337 1.00 0.00 N ATOM 148 CA CYS A 11 8.243 -1.308 4.397 1.00 0.00 C ATOM 149 C CYS A 11 6.814 -1.307 3.851 1.00 0.00 C ATOM 150 O CYS A 11 5.875 -0.955 4.539 1.00 0.00 O ATOM 151 CB CYS A 11 8.498 -2.560 5.236 1.00 0.00 C ATOM 152 SG CYS A 11 10.138 -2.453 5.995 1.00 0.00 S ATOM 0 H CYS A 11 8.325 -0.398 6.325 1.00 0.00 H new ATOM 0 HA CYS A 11 8.910 -1.252 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.734 -2.656 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.432 -3.450 4.610 1.00 0.00 H new ATOM 157 N LYS A 12 6.642 -1.699 2.619 1.00 0.00 N ATOM 158 CA LYS A 12 5.275 -1.726 2.027 1.00 0.00 C ATOM 159 C LYS A 12 4.344 -2.572 2.897 1.00 0.00 C ATOM 160 O LYS A 12 4.775 -3.476 3.586 1.00 0.00 O ATOM 161 CB LYS A 12 5.456 -2.371 0.651 1.00 0.00 C ATOM 162 CG LYS A 12 6.258 -1.436 -0.256 1.00 0.00 C ATOM 163 CD LYS A 12 5.799 -1.617 -1.705 1.00 0.00 C ATOM 164 CE LYS A 12 7.016 -1.842 -2.605 1.00 0.00 C ATOM 165 NZ LYS A 12 7.121 -3.320 -2.749 1.00 0.00 N ATOM 0 H LYS A 12 7.390 -2.002 1.996 1.00 0.00 H new ATOM 0 HA LYS A 12 4.831 -0.733 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.971 -3.326 0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.483 -2.579 0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.118 -0.401 0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.323 -1.653 -0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.118 -2.465 -1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.248 -0.736 -2.035 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.885 -1.359 -3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.919 -1.424 -2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.954 -3.554 -3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.218 -3.754 -1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.265 -3.685 -3.213 1.00 0.00 H new ATOM 179 N LEU A 13 3.069 -2.296 2.864 1.00 0.00 N ATOM 180 CA LEU A 13 2.117 -3.096 3.685 1.00 0.00 C ATOM 181 C LEU A 13 1.835 -4.423 2.980 1.00 0.00 C ATOM 182 O LEU A 13 0.912 -4.538 2.199 1.00 0.00 O ATOM 183 CB LEU A 13 0.848 -2.246 3.765 1.00 0.00 C ATOM 184 CG LEU A 13 -0.244 -3.024 4.502 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.104 -3.113 5.990 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.582 -2.300 4.336 1.00 0.00 C ATOM 0 H LEU A 13 2.647 -1.554 2.306 1.00 0.00 H new ATOM 0 HA LEU A 13 2.505 -3.328 4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.056 -1.311 4.285 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.509 -1.985 2.762 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.317 -4.029 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.675 -3.667 6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.058 -3.626 6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.177 -2.109 6.407 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.362 -2.852 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.506 -1.296 4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.832 -2.236 3.277 1.00 0.00 H new ATOM 198 N SER A 14 2.640 -5.420 3.242 1.00 0.00 N ATOM 199 CA SER A 14 2.446 -6.747 2.584 1.00 0.00 C ATOM 200 C SER A 14 0.956 -7.068 2.435 1.00 0.00 C ATOM 201 O SER A 14 0.174 -6.872 3.344 1.00 0.00 O ATOM 202 CB SER A 14 3.115 -7.752 3.519 1.00 0.00 C ATOM 203 OG SER A 14 4.247 -7.147 4.128 1.00 0.00 O ATOM 0 H SER A 14 3.428 -5.372 3.887 1.00 0.00 H new ATOM 0 HA SER A 14 2.871 -6.769 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.410 -8.081 4.282 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.418 -8.638 2.962 1.00 0.00 H new ATOM 0 HG SER A 14 4.677 -7.790 4.730 1.00 0.00 H new ATOM 209 N CYS A 15 0.560 -7.561 1.293 1.00 0.00 N ATOM 210 CA CYS A 15 -0.876 -7.896 1.083 1.00 0.00 C ATOM 211 C CYS A 15 -1.019 -9.360 0.652 1.00 0.00 C ATOM 212 O CYS A 15 -0.276 -9.848 -0.176 1.00 0.00 O ATOM 213 CB CYS A 15 -1.343 -6.956 -0.031 1.00 0.00 C ATOM 214 SG CYS A 15 -0.631 -7.482 -1.610 1.00 0.00 S ATOM 0 H CYS A 15 1.170 -7.746 0.496 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.467 -7.775 1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.431 -6.961 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.041 -5.933 0.193 1.00 0.00 H new ATOM 219 N VAL A 16 -1.967 -10.062 1.206 1.00 0.00 N ATOM 220 CA VAL A 16 -2.156 -11.491 0.827 1.00 0.00 C ATOM 221 C VAL A 16 -3.575 -11.711 0.290 1.00 0.00 C ATOM 222 O VAL A 16 -3.950 -12.810 -0.070 1.00 0.00 O ATOM 223 CB VAL A 16 -1.925 -12.278 2.121 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.184 -12.237 2.991 1.00 0.00 C ATOM 225 CG2 VAL A 16 -1.590 -13.732 1.779 1.00 0.00 C ATOM 0 H VAL A 16 -2.620 -9.709 1.905 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.474 -11.809 0.039 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.097 -11.829 2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.011 -12.799 3.909 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.422 -11.202 3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.017 -12.680 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.425 -14.293 2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.418 -14.176 1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.688 -13.764 1.168 1.00 0.00 H new ATOM 235 N ALA A 17 -4.364 -10.671 0.235 1.00 0.00 N ATOM 236 CA ALA A 17 -5.758 -10.812 -0.279 1.00 0.00 C ATOM 237 C ALA A 17 -6.303 -9.446 -0.708 1.00 0.00 C ATOM 238 O ALA A 17 -5.726 -8.417 -0.416 1.00 0.00 O ATOM 239 CB ALA A 17 -6.564 -11.365 0.896 1.00 0.00 C ATOM 0 H ALA A 17 -4.103 -9.728 0.524 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.811 -11.465 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.603 -11.496 0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.150 -12.326 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.514 -10.667 1.732 1.00 0.00 H new ATOM 245 N ASN A 18 -7.411 -9.427 -1.396 1.00 0.00 N ATOM 246 CA ASN A 18 -7.992 -8.128 -1.841 1.00 0.00 C ATOM 247 C ASN A 18 -8.890 -7.551 -0.744 1.00 0.00 C ATOM 248 O ASN A 18 -8.959 -6.353 -0.549 1.00 0.00 O ATOM 249 CB ASN A 18 -8.816 -8.471 -3.083 1.00 0.00 C ATOM 250 CG ASN A 18 -7.928 -8.387 -4.326 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.979 -7.630 -4.359 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.199 -9.140 -5.357 1.00 0.00 N ATOM 0 H ASN A 18 -7.940 -10.255 -1.670 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.227 -7.381 -2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.234 -9.473 -2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.656 -7.783 -3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.614 -9.093 -6.191 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.996 -9.776 -5.329 1.00 0.00 H new ATOM 259 N ASN A 19 -9.576 -8.397 -0.027 1.00 0.00 N ATOM 260 CA ASN A 19 -10.470 -7.905 1.061 1.00 0.00 C ATOM 261 C ASN A 19 -9.667 -7.099 2.084 1.00 0.00 C ATOM 262 O ASN A 19 -10.091 -6.054 2.538 1.00 0.00 O ATOM 263 CB ASN A 19 -11.041 -9.168 1.709 1.00 0.00 C ATOM 264 CG ASN A 19 -9.899 -10.110 2.103 1.00 0.00 C ATOM 265 OD1 ASN A 19 -8.847 -10.105 1.494 1.00 0.00 O ATOM 266 ND2 ASN A 19 -10.062 -10.925 3.109 1.00 0.00 N ATOM 0 H ASN A 19 -9.557 -9.410 -0.147 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.254 -7.249 0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.627 -8.903 2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -11.716 -9.670 1.016 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.308 -11.555 3.382 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.943 -10.932 3.622 1.00 0.00 H new ATOM 273 N TYR A 20 -8.513 -7.579 2.454 1.00 0.00 N ATOM 274 CA TYR A 20 -7.683 -6.845 3.450 1.00 0.00 C ATOM 275 C TYR A 20 -7.300 -5.465 2.907 1.00 0.00 C ATOM 276 O TYR A 20 -7.433 -4.463 3.582 1.00 0.00 O ATOM 277 CB TYR A 20 -6.440 -7.715 3.640 1.00 0.00 C ATOM 278 CG TYR A 20 -5.355 -6.908 4.312 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.601 -6.296 5.546 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.103 -6.772 3.700 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.596 -5.547 6.168 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.098 -6.023 4.322 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.344 -5.411 5.556 1.00 0.00 C ATOM 284 OH TYR A 20 -2.353 -4.673 6.170 1.00 0.00 O ATOM 0 H TYR A 20 -8.108 -8.449 2.109 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.211 -6.677 4.389 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.684 -8.589 4.244 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.090 -8.082 2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.566 -6.402 6.018 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.913 -7.245 2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.786 -5.074 7.120 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.133 -5.917 3.850 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.927 -5.214 6.867 1.00 0.00 H new ATOM 294 N CYS A 21 -6.824 -5.404 1.694 1.00 0.00 N ATOM 295 CA CYS A 21 -6.433 -4.088 1.112 1.00 0.00 C ATOM 296 C CYS A 21 -7.672 -3.220 0.884 1.00 0.00 C ATOM 297 O CYS A 21 -7.655 -2.025 1.104 1.00 0.00 O ATOM 298 CB CYS A 21 -5.768 -4.429 -0.221 1.00 0.00 C ATOM 299 SG CYS A 21 -4.015 -4.781 0.054 1.00 0.00 S ATOM 0 H CYS A 21 -6.689 -6.208 1.081 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.769 -3.527 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.257 -5.292 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.878 -3.598 -0.918 1.00 0.00 H new ATOM 304 N ASP A 22 -8.746 -3.812 0.443 1.00 0.00 N ATOM 305 CA ASP A 22 -9.985 -3.021 0.200 1.00 0.00 C ATOM 306 C ASP A 22 -10.374 -2.248 1.462 1.00 0.00 C ATOM 307 O ASP A 22 -10.516 -1.042 1.445 1.00 0.00 O ATOM 308 CB ASP A 22 -11.053 -4.059 -0.143 1.00 0.00 C ATOM 309 CG ASP A 22 -12.383 -3.353 -0.412 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.430 -2.555 -1.334 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.330 -3.618 0.310 1.00 0.00 O ATOM 0 H ASP A 22 -8.820 -4.809 0.240 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.858 -2.287 -0.595 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.750 -4.632 -1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.164 -4.767 0.678 1.00 0.00 H new ATOM 316 N ASN A 23 -10.550 -2.936 2.556 1.00 0.00 N ATOM 317 CA ASN A 23 -10.934 -2.247 3.821 1.00 0.00 C ATOM 318 C ASN A 23 -9.811 -1.310 4.278 1.00 0.00 C ATOM 319 O ASN A 23 -10.048 -0.177 4.650 1.00 0.00 O ATOM 320 CB ASN A 23 -11.144 -3.374 4.834 1.00 0.00 C ATOM 321 CG ASN A 23 -12.182 -2.944 5.872 1.00 0.00 C ATOM 322 OD1 ASN A 23 -12.115 -1.851 6.398 1.00 0.00 O ATOM 323 ND2 ASN A 23 -13.145 -3.763 6.194 1.00 0.00 N ATOM 0 H ASN A 23 -10.444 -3.948 2.629 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.827 -1.632 3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.478 -4.278 4.324 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.202 -3.615 5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.840 -3.485 6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.203 -4.681 5.753 1.00 0.00 H new ATOM 330 N GLN A 24 -8.591 -1.773 4.255 1.00 0.00 N ATOM 331 CA GLN A 24 -7.453 -0.909 4.690 1.00 0.00 C ATOM 332 C GLN A 24 -7.420 0.380 3.864 1.00 0.00 C ATOM 333 O GLN A 24 -7.668 1.460 4.369 1.00 0.00 O ATOM 334 CB GLN A 24 -6.201 -1.748 4.426 1.00 0.00 C ATOM 335 CG GLN A 24 -4.986 -1.082 5.078 1.00 0.00 C ATOM 336 CD GLN A 24 -5.324 -0.686 6.518 1.00 0.00 C ATOM 337 OE1 GLN A 24 -6.108 -1.451 7.226 1.00 0.00 O flip ATOM 338 NE2 GLN A 24 -4.867 0.329 7.004 1.00 0.00 N flip ATOM 0 H GLN A 24 -8.331 -2.712 3.954 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.534 -0.612 5.736 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.334 -2.753 4.825 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.040 -1.850 3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.136 -1.765 5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.693 -0.201 4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.254 0.928 6.451 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.096 0.582 7.965 1.00 0.00 H new ATOM 347 N CYS A 25 -7.118 0.280 2.599 1.00 0.00 N ATOM 348 CA CYS A 25 -7.075 1.504 1.749 1.00 0.00 C ATOM 349 C CYS A 25 -8.290 2.381 2.050 1.00 0.00 C ATOM 350 O CYS A 25 -8.166 3.546 2.370 1.00 0.00 O ATOM 351 CB CYS A 25 -7.127 0.993 0.310 1.00 0.00 C ATOM 352 SG CYS A 25 -5.671 -0.030 -0.021 1.00 0.00 S ATOM 0 H CYS A 25 -6.900 -0.593 2.118 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.185 2.107 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.036 0.413 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.160 1.833 -0.384 1.00 0.00 H new ATOM 357 N LYS A 26 -9.464 1.824 1.954 1.00 0.00 N ATOM 358 CA LYS A 26 -10.691 2.619 2.240 1.00 0.00 C ATOM 359 C LYS A 26 -10.498 3.426 3.528 1.00 0.00 C ATOM 360 O LYS A 26 -10.700 4.625 3.559 1.00 0.00 O ATOM 361 CB LYS A 26 -11.798 1.579 2.414 1.00 0.00 C ATOM 362 CG LYS A 26 -13.164 2.266 2.341 1.00 0.00 C ATOM 363 CD LYS A 26 -14.215 1.267 1.852 1.00 0.00 C ATOM 364 CE LYS A 26 -14.170 1.182 0.324 1.00 0.00 C ATOM 365 NZ LYS A 26 -14.499 -0.235 0.007 1.00 0.00 N ATOM 0 H LYS A 26 -9.628 0.852 1.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.925 3.332 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.721 0.818 1.638 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.686 1.071 3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.442 2.651 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.117 3.120 1.665 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -14.028 0.285 2.287 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.207 1.577 2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.888 1.865 -0.131 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.186 1.454 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.488 -0.372 -1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.795 -0.862 0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -15.444 -0.463 0.376 1.00 0.00 H new ATOM 379 N MET A 27 -10.104 2.777 4.589 1.00 0.00 N ATOM 380 CA MET A 27 -9.895 3.504 5.873 1.00 0.00 C ATOM 381 C MET A 27 -8.885 4.638 5.681 1.00 0.00 C ATOM 382 O MET A 27 -8.870 5.597 6.425 1.00 0.00 O ATOM 383 CB MET A 27 -9.348 2.453 6.841 1.00 0.00 C ATOM 384 CG MET A 27 -10.469 1.487 7.230 1.00 0.00 C ATOM 385 SD MET A 27 -10.349 1.098 8.994 1.00 0.00 S ATOM 386 CE MET A 27 -10.547 -0.695 8.844 1.00 0.00 C ATOM 0 H MET A 27 -9.918 1.775 4.622 1.00 0.00 H new ATOM 0 HA MET A 27 -10.814 3.958 6.244 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.527 1.907 6.376 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.945 2.937 7.731 1.00 0.00 H new ATOM 0 HG2 MET A 27 -11.439 1.932 7.011 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.397 0.573 6.640 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.129 -1.182 9.725 1.00 0.00 H new ATOM 0 HE2 MET A 27 -11.606 -0.939 8.763 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.025 -1.045 7.953 1.00 0.00 H new ATOM 396 N LYS A 28 -8.040 4.539 4.691 1.00 0.00 N ATOM 397 CA LYS A 28 -7.038 5.621 4.468 1.00 0.00 C ATOM 398 C LYS A 28 -7.508 6.572 3.363 1.00 0.00 C ATOM 399 O LYS A 28 -6.727 7.033 2.555 1.00 0.00 O ATOM 400 CB LYS A 28 -5.753 4.901 4.061 1.00 0.00 C ATOM 401 CG LYS A 28 -5.107 4.296 5.308 1.00 0.00 C ATOM 402 CD LYS A 28 -4.082 3.240 4.896 1.00 0.00 C ATOM 403 CE LYS A 28 -2.926 3.913 4.158 1.00 0.00 C ATOM 404 NZ LYS A 28 -2.233 4.730 5.194 1.00 0.00 N ATOM 0 H LYS A 28 -7.999 3.762 4.031 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.892 6.233 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.973 4.119 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.066 5.598 3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.623 5.077 5.894 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.870 3.847 5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.710 2.716 5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.551 2.493 4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.253 3.175 3.722 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.289 4.536 3.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.210 4.545 5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.409 5.739 5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.595 4.477 6.135 1.00 0.00 H new ATOM 418 N LYS A 29 -8.776 6.878 3.334 1.00 0.00 N ATOM 419 CA LYS A 29 -9.303 7.815 2.297 1.00 0.00 C ATOM 420 C LYS A 29 -9.026 7.287 0.886 1.00 0.00 C ATOM 421 O LYS A 29 -9.060 8.029 -0.075 1.00 0.00 O ATOM 422 CB LYS A 29 -8.552 9.126 2.533 1.00 0.00 C ATOM 423 CG LYS A 29 -9.050 10.187 1.549 1.00 0.00 C ATOM 424 CD LYS A 29 -8.761 11.580 2.111 1.00 0.00 C ATOM 425 CE LYS A 29 -8.026 12.417 1.061 1.00 0.00 C ATOM 426 NZ LYS A 29 -8.506 13.809 1.276 1.00 0.00 N ATOM 0 H LYS A 29 -9.474 6.519 3.986 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.384 7.936 2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.705 9.465 3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.481 8.971 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.558 10.063 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.120 10.067 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.693 12.070 2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.157 11.500 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.945 12.348 1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.252 12.072 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.047 14.444 0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.537 13.845 1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.270 14.112 2.243 1.00 0.00 H new ATOM 440 N ALA A 30 -8.763 6.018 0.746 1.00 0.00 N ATOM 441 CA ALA A 30 -8.499 5.469 -0.616 1.00 0.00 C ATOM 442 C ALA A 30 -9.744 4.752 -1.143 1.00 0.00 C ATOM 443 O ALA A 30 -10.601 4.341 -0.386 1.00 0.00 O ATOM 444 CB ALA A 30 -7.345 4.483 -0.440 1.00 0.00 C ATOM 0 H ALA A 30 -8.719 5.341 1.508 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.252 6.252 -1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.096 4.039 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.475 5.008 -0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.640 3.698 0.256 1.00 0.00 H new ATOM 450 N SER A 31 -9.852 4.602 -2.434 1.00 0.00 N ATOM 451 CA SER A 31 -11.046 3.914 -3.007 1.00 0.00 C ATOM 452 C SER A 31 -10.621 2.631 -3.726 1.00 0.00 C ATOM 453 O SER A 31 -11.326 1.641 -3.720 1.00 0.00 O ATOM 454 CB SER A 31 -11.642 4.912 -3.998 1.00 0.00 C ATOM 455 OG SER A 31 -11.636 6.211 -3.419 1.00 0.00 O ATOM 0 H SER A 31 -9.167 4.925 -3.117 1.00 0.00 H new ATOM 0 HA SER A 31 -11.764 3.625 -2.240 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.066 4.911 -4.923 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.660 4.621 -4.256 1.00 0.00 H new ATOM 0 HG SER A 31 -12.016 6.854 -4.054 1.00 0.00 H new ATOM 461 N GLY A 32 -9.472 2.641 -4.341 1.00 0.00 N ATOM 462 CA GLY A 32 -8.997 1.422 -5.057 1.00 0.00 C ATOM 463 C GLY A 32 -8.032 0.654 -4.155 1.00 0.00 C ATOM 464 O GLY A 32 -6.831 0.796 -4.256 1.00 0.00 O ATOM 0 H GLY A 32 -8.840 3.441 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.844 0.790 -5.325 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.501 1.702 -5.986 1.00 0.00 H new ATOM 468 N GLY A 33 -8.548 -0.154 -3.270 1.00 0.00 N ATOM 469 CA GLY A 33 -7.658 -0.924 -2.356 1.00 0.00 C ATOM 470 C GLY A 33 -7.628 -2.395 -2.773 1.00 0.00 C ATOM 471 O GLY A 33 -8.647 -3.053 -2.839 1.00 0.00 O ATOM 0 H GLY A 33 -9.547 -0.314 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.650 -0.509 -2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.013 -0.836 -1.329 1.00 0.00 H new ATOM 475 N HIS A 34 -6.463 -2.916 -3.046 1.00 0.00 N ATOM 476 CA HIS A 34 -6.357 -4.348 -3.450 1.00 0.00 C ATOM 477 C HIS A 34 -4.924 -4.845 -3.220 1.00 0.00 C ATOM 478 O HIS A 34 -4.028 -4.071 -2.953 1.00 0.00 O ATOM 479 CB HIS A 34 -6.736 -4.376 -4.939 1.00 0.00 C ATOM 480 CG HIS A 34 -5.535 -4.076 -5.798 1.00 0.00 C ATOM 481 ND1 HIS A 34 -5.148 -2.780 -6.102 1.00 0.00 N ATOM 482 CD2 HIS A 34 -4.634 -4.895 -6.431 1.00 0.00 C ATOM 483 CE1 HIS A 34 -4.058 -2.857 -6.888 1.00 0.00 C ATOM 484 NE2 HIS A 34 -3.702 -4.123 -7.119 1.00 0.00 N ATOM 0 H HIS A 34 -5.578 -2.411 -3.007 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.009 -5.001 -2.870 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.140 -5.354 -5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.521 -3.645 -5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.646 -5.974 -6.400 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.535 -1.999 -7.284 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -2.916 -4.453 -7.679 1.00 0.00 H new ATOM 492 N CYS A 35 -4.700 -6.127 -3.314 1.00 0.00 N ATOM 493 CA CYS A 35 -3.322 -6.652 -3.089 1.00 0.00 C ATOM 494 C CYS A 35 -2.605 -6.878 -4.422 1.00 0.00 C ATOM 495 O CYS A 35 -3.168 -7.401 -5.363 1.00 0.00 O ATOM 496 CB CYS A 35 -3.515 -7.978 -2.355 1.00 0.00 C ATOM 497 SG CYS A 35 -1.937 -8.862 -2.295 1.00 0.00 S ATOM 0 H CYS A 35 -5.405 -6.830 -3.535 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.710 -5.953 -2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.883 -7.798 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.265 -8.583 -2.864 1.00 0.00 H new ATOM 502 N TYR A 36 -1.363 -6.489 -4.505 1.00 0.00 N ATOM 503 CA TYR A 36 -0.603 -6.681 -5.773 1.00 0.00 C ATOM 504 C TYR A 36 0.897 -6.764 -5.480 1.00 0.00 C ATOM 505 O TYR A 36 1.434 -5.976 -4.727 1.00 0.00 O ATOM 506 CB TYR A 36 -0.917 -5.444 -6.612 1.00 0.00 C ATOM 507 CG TYR A 36 -1.244 -5.864 -8.024 1.00 0.00 C ATOM 508 CD1 TYR A 36 -2.258 -6.800 -8.258 1.00 0.00 C ATOM 509 CD2 TYR A 36 -0.532 -5.318 -9.098 1.00 0.00 C ATOM 510 CE1 TYR A 36 -2.560 -7.191 -9.568 1.00 0.00 C ATOM 511 CE2 TYR A 36 -0.834 -5.709 -10.408 1.00 0.00 C ATOM 512 CZ TYR A 36 -1.848 -6.645 -10.643 1.00 0.00 C ATOM 513 OH TYR A 36 -2.145 -7.031 -11.935 1.00 0.00 O ATOM 0 H TYR A 36 -0.841 -6.046 -3.749 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.879 -7.602 -6.286 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.757 -4.901 -6.179 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.064 -4.765 -6.611 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.807 -7.220 -7.428 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.250 -4.595 -8.916 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.342 -7.914 -9.749 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.285 -5.288 -11.237 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.559 -6.557 -12.561 1.00 0.00 H new ATOM 523 N ALA A 37 1.578 -7.712 -6.065 1.00 0.00 N ATOM 524 CA ALA A 37 3.044 -7.843 -5.817 1.00 0.00 C ATOM 525 C ALA A 37 3.316 -8.013 -4.318 1.00 0.00 C ATOM 526 O ALA A 37 4.197 -7.389 -3.762 1.00 0.00 O ATOM 527 CB ALA A 37 3.652 -6.535 -6.329 1.00 0.00 C ATOM 0 H ALA A 37 1.183 -8.402 -6.704 1.00 0.00 H new ATOM 0 HA ALA A 37 3.470 -8.713 -6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.732 -6.553 -6.182 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.433 -6.423 -7.391 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.225 -5.696 -5.780 1.00 0.00 H new ATOM 533 N MET A 38 2.562 -8.854 -3.661 1.00 0.00 N ATOM 534 CA MET A 38 2.772 -9.068 -2.197 1.00 0.00 C ATOM 535 C MET A 38 2.733 -7.734 -1.447 1.00 0.00 C ATOM 536 O MET A 38 3.165 -7.638 -0.315 1.00 0.00 O ATOM 537 CB MET A 38 4.159 -9.699 -2.078 1.00 0.00 C ATOM 538 CG MET A 38 4.216 -10.975 -2.918 1.00 0.00 C ATOM 539 SD MET A 38 4.411 -12.405 -1.827 1.00 0.00 S ATOM 540 CE MET A 38 5.281 -13.467 -3.006 1.00 0.00 C ATOM 0 H MET A 38 1.809 -9.403 -4.075 1.00 0.00 H new ATOM 0 HA MET A 38 1.995 -9.699 -1.765 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.920 -8.995 -2.415 1.00 0.00 H new ATOM 0 HB3 MET A 38 4.377 -9.928 -1.035 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.305 -11.076 -3.508 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.048 -10.924 -3.621 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.506 -14.424 -2.536 1.00 0.00 H new ATOM 0 HE2 MET A 38 4.652 -13.632 -3.881 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.210 -12.986 -3.313 1.00 0.00 H new ATOM 550 N SER A 39 2.222 -6.704 -2.060 1.00 0.00 N ATOM 551 CA SER A 39 2.165 -5.386 -1.369 1.00 0.00 C ATOM 552 C SER A 39 0.777 -4.766 -1.535 1.00 0.00 C ATOM 553 O SER A 39 0.191 -4.805 -2.598 1.00 0.00 O ATOM 554 CB SER A 39 3.225 -4.528 -2.059 1.00 0.00 C ATOM 555 OG SER A 39 4.401 -5.303 -2.255 1.00 0.00 O ATOM 0 H SER A 39 1.842 -6.717 -3.007 1.00 0.00 H new ATOM 0 HA SER A 39 2.349 -5.472 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.850 -4.166 -3.016 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.450 -3.651 -1.453 1.00 0.00 H new ATOM 0 HG SER A 39 4.287 -5.877 -3.041 1.00 0.00 H new ATOM 561 N CYS A 40 0.245 -4.197 -0.489 1.00 0.00 N ATOM 562 CA CYS A 40 -1.108 -3.579 -0.584 1.00 0.00 C ATOM 563 C CYS A 40 -1.047 -2.278 -1.388 1.00 0.00 C ATOM 564 O CYS A 40 -0.113 -1.509 -1.276 1.00 0.00 O ATOM 565 CB CYS A 40 -1.514 -3.296 0.860 1.00 0.00 C ATOM 566 SG CYS A 40 -3.311 -3.113 0.950 1.00 0.00 S ATOM 0 H CYS A 40 0.688 -4.133 0.427 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.821 -4.229 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.187 -4.109 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.026 -2.389 1.216 1.00 0.00 H new ATOM 571 N TYR A 41 -2.042 -2.026 -2.194 1.00 0.00 N ATOM 572 CA TYR A 41 -2.050 -0.775 -3.005 1.00 0.00 C ATOM 573 C TYR A 41 -3.396 -0.061 -2.858 1.00 0.00 C ATOM 574 O TYR A 41 -4.439 -0.684 -2.832 1.00 0.00 O ATOM 575 CB TYR A 41 -1.846 -1.237 -4.447 1.00 0.00 C ATOM 576 CG TYR A 41 -1.618 -0.035 -5.332 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.347 0.542 -5.410 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.677 0.501 -6.077 1.00 0.00 C ATOM 579 CE1 TYR A 41 -0.130 1.655 -6.231 1.00 0.00 C ATOM 580 CE2 TYR A 41 -2.461 1.614 -6.899 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.187 2.191 -6.976 1.00 0.00 C ATOM 582 OH TYR A 41 -0.972 3.286 -7.788 1.00 0.00 O ATOM 0 H TYR A 41 -2.851 -2.633 -2.326 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.279 -0.072 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.993 -1.913 -4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.719 -1.794 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.469 0.128 -4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.659 0.056 -6.017 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.852 2.100 -6.290 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.277 2.027 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.809 3.531 -8.236 1.00 0.00 H new ATOM 592 N CYS A 42 -3.383 1.240 -2.764 1.00 0.00 N ATOM 593 CA CYS A 42 -4.665 1.988 -2.622 1.00 0.00 C ATOM 594 C CYS A 42 -4.736 3.115 -3.657 1.00 0.00 C ATOM 595 O CYS A 42 -3.744 3.743 -3.976 1.00 0.00 O ATOM 596 CB CYS A 42 -4.643 2.561 -1.204 1.00 0.00 C ATOM 597 SG CYS A 42 -4.131 1.277 -0.034 1.00 0.00 S ATOM 0 H CYS A 42 -2.542 1.817 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.533 1.350 -2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.957 3.407 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.631 2.936 -0.938 1.00 0.00 H new ATOM 602 N GLU A 43 -5.903 3.375 -4.182 1.00 0.00 N ATOM 603 CA GLU A 43 -6.043 4.459 -5.197 1.00 0.00 C ATOM 604 C GLU A 43 -6.873 5.611 -4.622 1.00 0.00 C ATOM 605 O GLU A 43 -8.082 5.534 -4.532 1.00 0.00 O ATOM 606 CB GLU A 43 -6.770 3.805 -6.374 1.00 0.00 C ATOM 607 CG GLU A 43 -6.531 4.623 -7.645 1.00 0.00 C ATOM 608 CD GLU A 43 -7.225 3.943 -8.826 1.00 0.00 C ATOM 609 OE1 GLU A 43 -7.886 2.942 -8.602 1.00 0.00 O ATOM 610 OE2 GLU A 43 -7.084 4.434 -9.934 1.00 0.00 O ATOM 0 H GLU A 43 -6.766 2.883 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.082 4.878 -5.495 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.412 2.785 -6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.838 3.743 -6.165 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.915 5.635 -7.517 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.462 4.710 -7.839 1.00 0.00 H new ATOM 617 N GLY A 44 -6.232 6.680 -4.230 1.00 0.00 N ATOM 618 CA GLY A 44 -6.987 7.832 -3.661 1.00 0.00 C ATOM 619 C GLY A 44 -6.413 8.207 -2.292 1.00 0.00 C ATOM 620 O GLY A 44 -6.997 8.976 -1.554 1.00 0.00 O ATOM 0 H GLY A 44 -5.221 6.804 -4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.928 8.686 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.042 7.575 -3.565 1.00 0.00 H new ATOM 624 N LEU A 45 -5.275 7.672 -1.944 1.00 0.00 N ATOM 625 CA LEU A 45 -4.667 7.999 -0.622 1.00 0.00 C ATOM 626 C LEU A 45 -4.397 9.502 -0.514 1.00 0.00 C ATOM 627 O LEU A 45 -4.388 10.206 -1.504 1.00 0.00 O ATOM 628 CB LEU A 45 -3.350 7.225 -0.593 1.00 0.00 C ATOM 629 CG LEU A 45 -3.638 5.731 -0.463 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.326 4.951 -0.552 1.00 0.00 C ATOM 631 CD2 LEU A 45 -4.303 5.458 0.888 1.00 0.00 C ATOM 0 H LEU A 45 -4.739 7.022 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.323 7.733 0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.782 7.419 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.737 7.562 0.243 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.303 5.416 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.530 3.884 -0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.850 5.147 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.661 5.265 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.510 4.392 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.637 5.772 1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.237 6.016 0.953 1.00 0.00 H new ATOM 643 N PRO A 46 -4.173 9.940 0.694 1.00 0.00 N ATOM 644 CA PRO A 46 -3.882 11.372 0.943 1.00 0.00 C ATOM 645 C PRO A 46 -2.463 11.704 0.472 1.00 0.00 C ATOM 646 O PRO A 46 -1.544 10.929 0.648 1.00 0.00 O ATOM 647 CB PRO A 46 -4.004 11.504 2.458 1.00 0.00 C ATOM 648 CG PRO A 46 -3.743 10.130 2.991 1.00 0.00 C ATOM 649 CD PRO A 46 -4.174 9.151 1.930 1.00 0.00 C ATOM 0 HA PRO A 46 -4.549 12.052 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.284 12.222 2.850 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.995 11.856 2.745 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.686 10.003 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.297 9.964 3.915 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.488 8.307 1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.162 8.743 2.142 1.00 0.00 H new ATOM 657 N GLU A 47 -2.276 12.842 -0.134 1.00 0.00 N ATOM 658 CA GLU A 47 -0.917 13.212 -0.624 1.00 0.00 C ATOM 659 C GLU A 47 0.108 13.147 0.512 1.00 0.00 C ATOM 660 O GLU A 47 1.283 12.936 0.286 1.00 0.00 O ATOM 661 CB GLU A 47 -1.058 14.649 -1.127 1.00 0.00 C ATOM 662 CG GLU A 47 0.231 15.069 -1.835 1.00 0.00 C ATOM 663 CD GLU A 47 1.234 15.588 -0.804 1.00 0.00 C ATOM 664 OE1 GLU A 47 1.009 16.665 -0.277 1.00 0.00 O ATOM 665 OE2 GLU A 47 2.211 14.900 -0.559 1.00 0.00 O ATOM 0 H GLU A 47 -3.005 13.533 -0.312 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.567 12.532 -1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.903 14.725 -1.811 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.262 15.320 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.654 14.222 -2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.018 15.843 -2.572 1.00 0.00 H new ATOM 672 N ASN A 48 -0.321 13.340 1.729 1.00 0.00 N ATOM 673 CA ASN A 48 0.641 13.308 2.869 1.00 0.00 C ATOM 674 C ASN A 48 0.810 11.885 3.413 1.00 0.00 C ATOM 675 O ASN A 48 1.494 11.670 4.394 1.00 0.00 O ATOM 676 CB ASN A 48 0.034 14.234 3.929 1.00 0.00 C ATOM 677 CG ASN A 48 -1.030 13.486 4.738 1.00 0.00 C ATOM 678 OD1 ASN A 48 -0.708 12.669 5.578 1.00 0.00 O ATOM 679 ND2 ASN A 48 -2.293 13.736 4.523 1.00 0.00 N ATOM 0 H ASN A 48 -1.292 13.518 1.984 1.00 0.00 H new ATOM 0 HA ASN A 48 1.637 13.632 2.567 1.00 0.00 H new ATOM 0 HB2 ASN A 48 0.816 14.600 4.594 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.410 15.106 3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.008 13.246 5.060 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.564 14.422 3.818 1.00 0.00 H new ATOM 686 N ALA A 49 0.206 10.908 2.794 1.00 0.00 N ATOM 687 CA ALA A 49 0.364 9.516 3.305 1.00 0.00 C ATOM 688 C ALA A 49 1.798 9.041 3.078 1.00 0.00 C ATOM 689 O ALA A 49 2.473 9.479 2.166 1.00 0.00 O ATOM 690 CB ALA A 49 -0.611 8.656 2.504 1.00 0.00 C ATOM 0 H ALA A 49 -0.383 11.010 1.967 1.00 0.00 H new ATOM 0 HA ALA A 49 0.160 9.454 4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.540 7.620 2.836 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.627 9.018 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.363 8.715 1.444 1.00 0.00 H new ATOM 696 N LYS A 50 2.264 8.147 3.900 1.00 0.00 N ATOM 697 CA LYS A 50 3.656 7.640 3.740 1.00 0.00 C ATOM 698 C LYS A 50 3.647 6.342 2.927 1.00 0.00 C ATOM 699 O LYS A 50 3.325 5.284 3.431 1.00 0.00 O ATOM 700 CB LYS A 50 4.150 7.385 5.165 1.00 0.00 C ATOM 701 CG LYS A 50 5.665 7.600 5.237 1.00 0.00 C ATOM 702 CD LYS A 50 6.342 6.938 4.035 1.00 0.00 C ATOM 703 CE LYS A 50 7.850 7.196 4.097 1.00 0.00 C ATOM 704 NZ LYS A 50 8.335 6.412 5.272 1.00 0.00 N ATOM 0 H LYS A 50 1.742 7.743 4.678 1.00 0.00 H new ATOM 0 HA LYS A 50 4.299 8.343 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.645 8.056 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.903 6.368 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.890 8.667 5.250 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.057 7.180 6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.145 5.866 4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.931 7.336 3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.342 6.875 3.179 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.063 8.258 4.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.338 6.171 5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.228 6.980 6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.777 5.539 5.361 1.00 0.00 H new ATOM 718 N VAL A 51 3.989 6.416 1.670 1.00 0.00 N ATOM 719 CA VAL A 51 3.987 5.187 0.828 1.00 0.00 C ATOM 720 C VAL A 51 5.336 5.007 0.129 1.00 0.00 C ATOM 721 O VAL A 51 6.166 5.894 0.115 1.00 0.00 O ATOM 722 CB VAL A 51 2.885 5.423 -0.204 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.523 5.395 0.489 1.00 0.00 C ATOM 724 CG2 VAL A 51 3.091 6.789 -0.863 1.00 0.00 C ATOM 0 H VAL A 51 4.269 7.272 1.191 1.00 0.00 H new ATOM 0 HA VAL A 51 3.818 4.287 1.420 1.00 0.00 H new ATOM 0 HB VAL A 51 2.923 4.641 -0.962 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.737 5.563 -0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.375 4.424 0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.484 6.178 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.306 6.960 -1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.051 7.569 -0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.063 6.812 -1.356 1.00 0.00 H new ATOM 734 N SER A 52 5.553 3.862 -0.457 1.00 0.00 N ATOM 735 CA SER A 52 6.839 3.613 -1.165 1.00 0.00 C ATOM 736 C SER A 52 6.724 4.057 -2.626 1.00 0.00 C ATOM 737 O SER A 52 5.702 3.880 -3.258 1.00 0.00 O ATOM 738 CB SER A 52 7.050 2.102 -1.077 1.00 0.00 C ATOM 739 OG SER A 52 8.223 1.749 -1.798 1.00 0.00 O ATOM 0 H SER A 52 4.892 3.085 -0.476 1.00 0.00 H new ATOM 0 HA SER A 52 7.671 4.165 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.144 1.796 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.186 1.578 -1.486 1.00 0.00 H new ATOM 0 HG SER A 52 8.362 0.781 -1.742 1.00 0.00 H new ATOM 745 N ASP A 53 7.762 4.634 -3.166 1.00 0.00 N ATOM 746 CA ASP A 53 7.705 5.087 -4.586 1.00 0.00 C ATOM 747 C ASP A 53 8.381 4.060 -5.499 1.00 0.00 C ATOM 748 O ASP A 53 8.963 4.401 -6.509 1.00 0.00 O ATOM 749 CB ASP A 53 8.468 6.411 -4.610 1.00 0.00 C ATOM 750 CG ASP A 53 9.890 6.190 -4.091 1.00 0.00 C ATOM 751 OD1 ASP A 53 10.446 5.142 -4.374 1.00 0.00 O ATOM 752 OD2 ASP A 53 10.398 7.073 -3.420 1.00 0.00 O ATOM 0 H ASP A 53 8.645 4.811 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 53 6.681 5.200 -4.942 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.497 6.808 -5.625 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.955 7.150 -3.994 1.00 0.00 H new ATOM 757 N SER A 54 8.309 2.805 -5.151 1.00 0.00 N ATOM 758 CA SER A 54 8.947 1.757 -6.000 1.00 0.00 C ATOM 759 C SER A 54 8.243 0.414 -5.792 1.00 0.00 C ATOM 760 O SER A 54 7.753 0.123 -4.719 1.00 0.00 O ATOM 761 CB SER A 54 10.394 1.679 -5.516 1.00 0.00 C ATOM 762 OG SER A 54 10.479 0.756 -4.439 1.00 0.00 O ATOM 0 H SER A 54 7.836 2.459 -4.316 1.00 0.00 H new ATOM 0 HA SER A 54 8.885 1.992 -7.063 1.00 0.00 H new ATOM 0 HB2 SER A 54 11.046 1.365 -6.331 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.736 2.663 -5.195 1.00 0.00 H new ATOM 0 HG SER A 54 11.134 0.060 -4.656 1.00 0.00 H new ATOM 768 N ALA A 55 8.189 -0.406 -6.804 1.00 0.00 N ATOM 769 CA ALA A 55 7.517 -1.728 -6.653 1.00 0.00 C ATOM 770 C ALA A 55 8.398 -2.672 -5.831 1.00 0.00 C ATOM 771 O ALA A 55 7.939 -3.663 -5.299 1.00 0.00 O ATOM 772 CB ALA A 55 7.346 -2.252 -8.078 1.00 0.00 C ATOM 0 H ALA A 55 8.580 -0.219 -7.727 1.00 0.00 H new ATOM 0 HA ALA A 55 6.562 -1.652 -6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.857 -3.226 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.735 -1.554 -8.651 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.324 -2.350 -8.549 1.00 0.00 H new ATOM 778 N THR A 56 9.663 -2.366 -5.720 1.00 0.00 N ATOM 779 CA THR A 56 10.578 -3.238 -4.929 1.00 0.00 C ATOM 780 C THR A 56 11.270 -2.414 -3.838 1.00 0.00 C ATOM 781 O THR A 56 12.021 -1.502 -4.121 1.00 0.00 O ATOM 782 CB THR A 56 11.602 -3.760 -5.938 1.00 0.00 C ATOM 783 OG1 THR A 56 10.921 -4.318 -7.052 1.00 0.00 O ATOM 784 CG2 THR A 56 12.472 -4.831 -5.278 1.00 0.00 C ATOM 0 H THR A 56 10.102 -1.549 -6.144 1.00 0.00 H new ATOM 0 HA THR A 56 10.050 -4.051 -4.431 1.00 0.00 H new ATOM 0 HB THR A 56 12.236 -2.939 -6.273 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.575 -4.652 -7.701 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.201 -5.202 -5.998 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.993 -4.400 -4.423 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.842 -5.655 -4.942 1.00 0.00 H new ATOM 792 N ASN A 57 11.022 -2.725 -2.594 1.00 0.00 N ATOM 793 CA ASN A 57 11.664 -1.954 -1.489 1.00 0.00 C ATOM 794 C ASN A 57 12.836 -2.743 -0.900 1.00 0.00 C ATOM 795 O ASN A 57 13.039 -3.900 -1.212 1.00 0.00 O ATOM 796 CB ASN A 57 10.560 -1.763 -0.444 1.00 0.00 C ATOM 797 CG ASN A 57 10.354 -3.061 0.342 1.00 0.00 C ATOM 798 OD1 ASN A 57 11.058 -3.327 1.295 1.00 0.00 O ATOM 799 ND2 ASN A 57 9.410 -3.886 -0.021 1.00 0.00 N ATOM 0 H ASN A 57 10.403 -3.479 -2.295 1.00 0.00 H new ATOM 0 HA ASN A 57 12.068 -1.002 -1.832 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.828 -0.955 0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.630 -1.473 -0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.264 -4.753 0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.818 -3.663 -0.821 1.00 0.00 H new ATOM 806 N ILE A 58 13.610 -2.125 -0.050 1.00 0.00 N ATOM 807 CA ILE A 58 14.767 -2.838 0.559 1.00 0.00 C ATOM 808 C ILE A 58 14.506 -3.101 2.044 1.00 0.00 C ATOM 809 O ILE A 58 15.314 -2.781 2.893 1.00 0.00 O ATOM 810 CB ILE A 58 15.949 -1.889 0.379 1.00 0.00 C ATOM 811 CG1 ILE A 58 16.108 -1.549 -1.104 1.00 0.00 C ATOM 812 CG2 ILE A 58 17.224 -2.561 0.886 1.00 0.00 C ATOM 813 CD1 ILE A 58 15.632 -0.117 -1.354 1.00 0.00 C ATOM 0 H ILE A 58 13.491 -1.157 0.249 1.00 0.00 H new ATOM 0 HA ILE A 58 14.948 -3.808 0.096 1.00 0.00 H new ATOM 0 HB ILE A 58 15.770 -0.975 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 58 17.151 -1.654 -1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 58 15.531 -2.246 -1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 58 18.068 -1.884 0.758 1.00 0.00 H new ATOM 0 HG22 ILE A 58 17.112 -2.804 1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 58 17.403 -3.475 0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 58 15.745 0.125 -2.411 1.00 0.00 H new ATOM 0 HD12 ILE A 58 14.583 -0.028 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 58 16.228 0.574 -0.758 1.00 0.00 H new ATOM 825 N CYS A 59 13.382 -3.681 2.361 1.00 0.00 N ATOM 826 CA CYS A 59 13.065 -3.967 3.790 1.00 0.00 C ATOM 827 C CYS A 59 13.702 -5.293 4.217 1.00 0.00 C ATOM 828 O CYS A 59 13.523 -6.312 3.579 1.00 0.00 O ATOM 829 CB CYS A 59 11.539 -4.059 3.846 1.00 0.00 C ATOM 830 SG CYS A 59 11.004 -4.227 5.567 1.00 0.00 S ATOM 0 H CYS A 59 12.668 -3.970 1.692 1.00 0.00 H new ATOM 0 HA CYS A 59 13.451 -3.200 4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 59 11.094 -3.169 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 59 11.194 -4.913 3.262 1.00 0.00 H new ATOM 835 N GLY A 60 14.444 -5.288 5.290 1.00 0.00 N ATOM 836 CA GLY A 60 15.093 -6.546 5.755 1.00 0.00 C ATOM 837 C GLY A 60 15.312 -6.477 7.267 1.00 0.00 C ATOM 838 O GLY A 60 16.285 -5.866 7.677 1.00 0.00 O ATOM 839 OXT GLY A 60 14.503 -7.036 7.989 1.00 0.00 O ATOM 0 H GLY A 60 14.629 -4.466 5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 60 14.468 -7.404 5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.046 -6.687 5.245 1.00 0.00 H new TER 843 GLY A 60