USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 361 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 Single : A 1 LYS N :NH3+ 157:sc= 0.912 (180deg=0.331) USER MOD Single : A 1 LYS NZ :NH3+ -105:sc= 0.943 (180deg=-0.514) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.1 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0131 K(o=0.013,f=-3.7!) USER MOD Single : A 19 ASN : amide:sc= -4.74! C(o=-4.7!,f=-23!) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.116 USER MOD Single : A 23 ASN : amide:sc= -1.35! C(o=-1.4!,f=-4.7!) USER MOD Single : A 24 GLN : amide:sc= -0.418 X(o=-0.42,f=-0.61) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= -0.26 (180deg=-1.79!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -4.16 X(o=-4.2,f=-3.9!) 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 150:sc= -0.887 USER MOD Single : A 48 ASN : amide:sc= -0.321 K(o=-0.32,f=-1.3) USER MOD Single : A 50 LYS NZ :NH3+ -158:sc= -0.165 (180deg=-0.492) USER MOD Single : A 52 SER OG : rot 150:sc= -0.0195 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.356 10.745 -4.118 1.00 0.00 N ATOM 2 CA LYS A 1 -2.282 10.010 -4.853 1.00 0.00 C ATOM 3 C LYS A 1 -2.364 8.513 -4.544 1.00 0.00 C ATOM 4 O LYS A 1 -2.845 8.109 -3.505 1.00 0.00 O ATOM 5 CB LYS A 1 -0.962 10.594 -4.338 1.00 0.00 C ATOM 6 CG LYS A 1 -0.663 10.045 -2.940 1.00 0.00 C ATOM 7 CD LYS A 1 0.489 10.833 -2.316 1.00 0.00 C ATOM 8 CE LYS A 1 1.358 9.888 -1.484 1.00 0.00 C ATOM 9 NZ LYS A 1 2.085 10.773 -0.532 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.080 11.742 -4.006 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.245 10.690 -4.655 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.491 10.316 -3.180 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.376 10.120 -5.933 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.151 10.340 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.023 11.682 -4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.550 10.119 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.403 8.988 -3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.088 11.303 -3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.099 11.634 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.749 9.155 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.052 9.332 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.074 10.873 -0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.632 11.709 -0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.057 10.356 0.420 1.00 0.00 H new ATOM 25 N ASP A 2 -1.896 7.689 -5.438 1.00 0.00 N ATOM 26 CA ASP A 2 -1.944 6.219 -5.195 1.00 0.00 C ATOM 27 C ASP A 2 -0.546 5.707 -4.844 1.00 0.00 C ATOM 28 O ASP A 2 0.448 6.230 -5.307 1.00 0.00 O ATOM 29 CB ASP A 2 -2.421 5.607 -6.515 1.00 0.00 C ATOM 30 CG ASP A 2 -3.529 6.474 -7.119 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.176 7.183 -6.366 1.00 0.00 O ATOM 32 OD2 ASP A 2 -3.710 6.413 -8.324 1.00 0.00 O ATOM 0 H ASP A 2 -1.482 7.969 -6.327 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.604 5.957 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.587 5.529 -7.212 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.790 4.596 -6.345 1.00 0.00 H new ATOM 37 N GLY A 3 -0.455 4.692 -4.030 1.00 0.00 N ATOM 38 CA GLY A 3 0.888 4.161 -3.661 1.00 0.00 C ATOM 39 C GLY A 3 0.738 2.983 -2.699 1.00 0.00 C ATOM 40 O GLY A 3 -0.356 2.587 -2.345 1.00 0.00 O ATOM 0 H GLY A 3 -1.247 4.209 -3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.421 3.844 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.484 4.947 -3.197 1.00 0.00 H new ATOM 44 N TYR A 4 1.836 2.427 -2.264 1.00 0.00 N ATOM 45 CA TYR A 4 1.772 1.281 -1.313 1.00 0.00 C ATOM 46 C TYR A 4 2.014 1.790 0.105 1.00 0.00 C ATOM 47 O TYR A 4 2.905 2.582 0.330 1.00 0.00 O ATOM 48 CB TYR A 4 2.903 0.341 -1.731 1.00 0.00 C ATOM 49 CG TYR A 4 2.757 -0.028 -3.187 1.00 0.00 C ATOM 50 CD1 TYR A 4 3.317 0.792 -4.174 1.00 0.00 C ATOM 51 CD2 TYR A 4 2.073 -1.193 -3.551 1.00 0.00 C ATOM 52 CE1 TYR A 4 3.189 0.448 -5.526 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.947 -1.538 -4.902 1.00 0.00 C ATOM 54 CZ TYR A 4 2.506 -0.717 -5.890 1.00 0.00 C ATOM 55 OH TYR A 4 2.383 -1.058 -7.221 1.00 0.00 O ATOM 0 H TYR A 4 2.777 2.718 -2.527 1.00 0.00 H new ATOM 0 HA TYR A 4 0.804 0.780 -1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.867 0.822 -1.564 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.885 -0.559 -1.116 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.848 1.690 -3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.642 -1.826 -2.790 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.618 1.083 -6.287 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.419 -2.437 -5.183 1.00 0.00 H new ATOM 0 HH TYR A 4 1.881 -1.896 -7.299 1.00 0.00 H new ATOM 65 N PRO A 5 1.216 1.320 1.020 1.00 0.00 N ATOM 66 CA PRO A 5 1.359 1.747 2.427 1.00 0.00 C ATOM 67 C PRO A 5 2.592 1.094 3.050 1.00 0.00 C ATOM 68 O PRO A 5 2.852 -0.075 2.854 1.00 0.00 O ATOM 69 CB PRO A 5 0.084 1.246 3.089 1.00 0.00 C ATOM 70 CG PRO A 5 -0.369 0.098 2.241 1.00 0.00 C ATOM 71 CD PRO A 5 0.124 0.359 0.838 1.00 0.00 C ATOM 0 HA PRO A 5 1.491 2.823 2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.271 0.929 4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.673 2.029 3.130 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.031 -0.842 2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.456 0.012 2.258 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.473 -0.557 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.666 0.767 0.207 1.00 0.00 H new ATOM 79 N VAL A 6 3.353 1.843 3.795 1.00 0.00 N ATOM 80 CA VAL A 6 4.575 1.269 4.428 1.00 0.00 C ATOM 81 C VAL A 6 4.436 1.263 5.948 1.00 0.00 C ATOM 82 O VAL A 6 3.542 1.869 6.506 1.00 0.00 O ATOM 83 CB VAL A 6 5.713 2.193 4.000 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.952 2.043 2.498 1.00 0.00 C ATOM 85 CG2 VAL A 6 5.334 3.642 4.312 1.00 0.00 C ATOM 0 H VAL A 6 3.183 2.829 3.994 1.00 0.00 H new ATOM 0 HA VAL A 6 4.748 0.237 4.123 1.00 0.00 H new ATOM 0 HB VAL A 6 6.621 1.928 4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.764 2.702 2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.218 1.010 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.044 2.310 1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.145 4.304 4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.427 3.906 3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.160 3.750 5.383 1.00 0.00 H new ATOM 95 N ASP A 7 5.316 0.579 6.621 1.00 0.00 N ATOM 96 CA ASP A 7 5.242 0.527 8.109 1.00 0.00 C ATOM 97 C ASP A 7 6.351 1.388 8.722 1.00 0.00 C ATOM 98 O ASP A 7 7.020 2.135 8.036 1.00 0.00 O ATOM 99 CB ASP A 7 5.445 -0.946 8.460 1.00 0.00 C ATOM 100 CG ASP A 7 6.703 -1.467 7.762 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.544 -0.654 7.417 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.803 -2.670 7.584 1.00 0.00 O ATOM 0 H ASP A 7 6.085 0.053 6.206 1.00 0.00 H new ATOM 0 HA ASP A 7 4.297 0.910 8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.540 -1.064 9.539 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.577 -1.528 8.150 1.00 0.00 H new ATOM 107 N SER A 8 6.550 1.291 10.008 1.00 0.00 N ATOM 108 CA SER A 8 7.616 2.106 10.662 1.00 0.00 C ATOM 109 C SER A 8 8.997 1.658 10.178 1.00 0.00 C ATOM 110 O SER A 8 9.999 2.284 10.458 1.00 0.00 O ATOM 111 CB SER A 8 7.460 1.834 12.158 1.00 0.00 C ATOM 112 OG SER A 8 7.021 0.495 12.346 1.00 0.00 O ATOM 0 H SER A 8 6.022 0.684 10.635 1.00 0.00 H new ATOM 0 HA SER A 8 7.526 3.167 10.428 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.409 1.994 12.670 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.742 2.529 12.593 1.00 0.00 H new ATOM 0 HG SER A 8 6.921 0.315 13.304 1.00 0.00 H new ATOM 118 N LYS A 9 9.056 0.575 9.455 1.00 0.00 N ATOM 119 CA LYS A 9 10.370 0.083 8.954 1.00 0.00 C ATOM 120 C LYS A 9 10.652 0.653 7.560 1.00 0.00 C ATOM 121 O LYS A 9 11.789 0.807 7.161 1.00 0.00 O ATOM 122 CB LYS A 9 10.224 -1.437 8.899 1.00 0.00 C ATOM 123 CG LYS A 9 11.567 -2.067 8.529 1.00 0.00 C ATOM 124 CD LYS A 9 12.631 -1.630 9.538 1.00 0.00 C ATOM 125 CE LYS A 9 13.330 -2.865 10.113 1.00 0.00 C ATOM 126 NZ LYS A 9 14.178 -2.348 11.225 1.00 0.00 N ATOM 0 H LYS A 9 8.251 0.009 9.189 1.00 0.00 H new ATOM 0 HA LYS A 9 11.200 0.389 9.591 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.887 -1.815 9.864 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.467 -1.714 8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.481 -3.154 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.858 -1.764 7.523 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.360 -0.979 9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.171 -1.053 10.340 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.606 -3.595 10.476 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.934 -3.365 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.689 -3.138 11.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.862 -1.661 10.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.575 -1.884 11.934 1.00 0.00 H new ATOM 140 N GLY A 10 9.625 0.972 6.817 1.00 0.00 N ATOM 141 CA GLY A 10 9.842 1.535 5.455 1.00 0.00 C ATOM 142 C GLY A 10 9.535 0.468 4.405 1.00 0.00 C ATOM 143 O GLY A 10 9.993 0.539 3.282 1.00 0.00 O ATOM 0 H GLY A 10 8.649 0.867 7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.202 2.404 5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.872 1.876 5.351 1.00 0.00 H new ATOM 147 N CYS A 11 8.761 -0.519 4.758 1.00 0.00 N ATOM 148 CA CYS A 11 8.424 -1.585 3.775 1.00 0.00 C ATOM 149 C CYS A 11 6.929 -1.547 3.457 1.00 0.00 C ATOM 150 O CYS A 11 6.101 -1.398 4.336 1.00 0.00 O ATOM 151 CB CYS A 11 8.798 -2.898 4.465 1.00 0.00 C ATOM 152 SG CYS A 11 10.537 -2.840 4.965 1.00 0.00 S ATOM 0 H CYS A 11 8.348 -0.634 5.683 1.00 0.00 H new ATOM 0 HA CYS A 11 8.954 -1.462 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.163 -3.058 5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.630 -3.737 3.790 1.00 0.00 H new ATOM 0 HG CYS A 11 10.857 -3.954 5.554 1.00 0.00 H new ATOM 157 N LYS A 12 6.575 -1.673 2.207 1.00 0.00 N ATOM 158 CA LYS A 12 5.133 -1.640 1.836 1.00 0.00 C ATOM 159 C LYS A 12 4.393 -2.810 2.490 1.00 0.00 C ATOM 160 O LYS A 12 4.993 -3.786 2.896 1.00 0.00 O ATOM 161 CB LYS A 12 5.107 -1.777 0.314 1.00 0.00 C ATOM 162 CG LYS A 12 6.043 -0.742 -0.313 1.00 0.00 C ATOM 163 CD LYS A 12 6.875 -1.407 -1.411 1.00 0.00 C ATOM 164 CE LYS A 12 6.686 -0.645 -2.724 1.00 0.00 C ATOM 165 NZ LYS A 12 6.564 -1.700 -3.769 1.00 0.00 N ATOM 0 H LYS A 12 7.222 -1.797 1.428 1.00 0.00 H new ATOM 0 HA LYS A 12 4.644 -0.725 2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.414 -2.782 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.092 -1.635 -0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.464 0.083 -0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.698 -0.319 0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.928 -1.414 -1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.571 -2.446 -1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.795 -0.017 -2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.532 0.012 -2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.432 -1.254 -4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.429 -2.277 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.746 -2.306 -3.556 1.00 0.00 H new ATOM 179 N LEU A 13 3.094 -2.725 2.592 1.00 0.00 N ATOM 180 CA LEU A 13 2.323 -3.838 3.216 1.00 0.00 C ATOM 181 C LEU A 13 1.951 -4.871 2.151 1.00 0.00 C ATOM 182 O LEU A 13 1.607 -4.531 1.037 1.00 0.00 O ATOM 183 CB LEU A 13 1.069 -3.182 3.800 1.00 0.00 C ATOM 184 CG LEU A 13 0.618 -3.956 5.041 1.00 0.00 C ATOM 185 CD1 LEU A 13 1.467 -3.531 6.240 1.00 0.00 C ATOM 186 CD2 LEU A 13 -0.853 -3.648 5.330 1.00 0.00 C ATOM 0 H LEU A 13 2.535 -1.935 2.271 1.00 0.00 H new ATOM 0 HA LEU A 13 2.894 -4.361 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.277 -2.144 4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.272 -3.170 3.056 1.00 0.00 H new ATOM 0 HG LEU A 13 0.739 -5.025 4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.148 -4.081 7.125 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.516 -3.747 6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.343 -2.462 6.413 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.173 -4.200 6.214 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.973 -2.579 5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.462 -3.946 4.476 1.00 0.00 H new ATOM 198 N SER A 14 2.025 -6.132 2.481 1.00 0.00 N ATOM 199 CA SER A 14 1.686 -7.186 1.483 1.00 0.00 C ATOM 200 C SER A 14 0.170 -7.385 1.402 1.00 0.00 C ATOM 201 O SER A 14 -0.540 -7.236 2.377 1.00 0.00 O ATOM 202 CB SER A 14 2.363 -8.452 2.005 1.00 0.00 C ATOM 203 OG SER A 14 3.750 -8.403 1.698 1.00 0.00 O ATOM 0 H SER A 14 2.306 -6.478 3.399 1.00 0.00 H new ATOM 0 HA SER A 14 2.021 -6.923 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.220 -8.537 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.909 -9.334 1.553 1.00 0.00 H new ATOM 0 HG SER A 14 4.188 -9.213 2.033 1.00 0.00 H new ATOM 209 N CYS A 15 -0.331 -7.726 0.245 1.00 0.00 N ATOM 210 CA CYS A 15 -1.799 -7.941 0.101 1.00 0.00 C ATOM 211 C CYS A 15 -2.085 -9.418 -0.178 1.00 0.00 C ATOM 212 O CYS A 15 -1.428 -10.047 -0.984 1.00 0.00 O ATOM 213 CB CYS A 15 -2.216 -7.076 -1.089 1.00 0.00 C ATOM 214 SG CYS A 15 -1.421 -7.694 -2.592 1.00 0.00 S ATOM 0 H CYS A 15 0.213 -7.865 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.348 -7.674 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.300 -7.095 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.932 -6.038 -0.915 1.00 0.00 H new ATOM 219 N VAL A 16 -3.058 -9.977 0.485 1.00 0.00 N ATOM 220 CA VAL A 16 -3.389 -11.413 0.264 1.00 0.00 C ATOM 221 C VAL A 16 -4.739 -11.534 -0.447 1.00 0.00 C ATOM 222 O VAL A 16 -5.036 -12.530 -1.077 1.00 0.00 O ATOM 223 CB VAL A 16 -3.462 -12.017 1.666 1.00 0.00 C ATOM 224 CG1 VAL A 16 -4.651 -11.417 2.419 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.637 -13.534 1.561 1.00 0.00 C ATOM 0 H VAL A 16 -3.641 -9.500 1.173 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.654 -11.921 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.541 -11.795 2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.703 -11.848 3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.526 -10.337 2.495 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.572 -11.638 1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.689 -13.964 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.557 -13.758 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.789 -13.962 1.026 1.00 0.00 H new ATOM 235 N ALA A 17 -5.556 -10.521 -0.352 1.00 0.00 N ATOM 236 CA ALA A 17 -6.887 -10.566 -1.021 1.00 0.00 C ATOM 237 C ALA A 17 -7.353 -9.146 -1.353 1.00 0.00 C ATOM 238 O ALA A 17 -6.820 -8.176 -0.852 1.00 0.00 O ATOM 239 CB ALA A 17 -7.824 -11.214 0.000 1.00 0.00 C ATOM 0 H ALA A 17 -5.359 -9.662 0.161 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.862 -11.122 -1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.828 -11.283 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.463 -12.213 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.850 -10.608 0.906 1.00 0.00 H new ATOM 245 N ASN A 18 -8.343 -9.015 -2.192 1.00 0.00 N ATOM 246 CA ASN A 18 -8.838 -7.654 -2.549 1.00 0.00 C ATOM 247 C ASN A 18 -9.626 -7.062 -1.380 1.00 0.00 C ATOM 248 O ASN A 18 -9.706 -5.860 -1.215 1.00 0.00 O ATOM 249 CB ASN A 18 -9.748 -7.867 -3.760 1.00 0.00 C ATOM 250 CG ASN A 18 -8.893 -8.048 -5.016 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.732 -7.687 -5.032 1.00 0.00 O ATOM 252 ND2 ASN A 18 -9.420 -8.597 -6.077 1.00 0.00 N ATOM 0 H ASN A 18 -8.830 -9.788 -2.645 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.026 -6.961 -2.770 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -10.377 -8.744 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -10.415 -7.014 -3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.858 -8.723 -6.919 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.394 -8.900 -6.064 1.00 0.00 H new ATOM 259 N ASN A 19 -10.207 -7.898 -0.563 1.00 0.00 N ATOM 260 CA ASN A 19 -10.986 -7.384 0.597 1.00 0.00 C ATOM 261 C ASN A 19 -10.035 -6.902 1.697 1.00 0.00 C ATOM 262 O ASN A 19 -10.267 -5.889 2.326 1.00 0.00 O ATOM 263 CB ASN A 19 -11.809 -8.577 1.084 1.00 0.00 C ATOM 264 CG ASN A 19 -10.870 -9.722 1.467 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.780 -9.832 0.942 1.00 0.00 O ATOM 266 ND2 ASN A 19 -11.251 -10.586 2.369 1.00 0.00 N ATOM 0 H ASN A 19 -10.175 -8.914 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.618 -6.538 0.328 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.416 -8.288 1.942 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.496 -8.902 0.303 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.633 -11.354 2.633 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.166 -10.493 2.810 1.00 0.00 H new ATOM 273 N TYR A 20 -8.965 -7.615 1.935 1.00 0.00 N ATOM 274 CA TYR A 20 -8.011 -7.179 2.995 1.00 0.00 C ATOM 275 C TYR A 20 -7.530 -5.757 2.704 1.00 0.00 C ATOM 276 O TYR A 20 -7.522 -4.904 3.569 1.00 0.00 O ATOM 277 CB TYR A 20 -6.840 -8.162 2.928 1.00 0.00 C ATOM 278 CG TYR A 20 -5.697 -7.652 3.781 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.935 -6.716 4.799 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.396 -8.113 3.549 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.872 -6.245 5.580 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.334 -7.643 4.332 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.572 -6.709 5.347 1.00 0.00 C ATOM 284 OH TYR A 20 -2.525 -6.245 6.116 1.00 0.00 O ATOM 0 H TYR A 20 -8.713 -8.473 1.445 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.471 -7.174 3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.157 -9.145 3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.511 -8.281 1.896 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.938 -6.359 4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.211 -8.832 2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.055 -5.523 6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.331 -8.001 4.153 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.691 -6.669 5.824 1.00 0.00 H new ATOM 294 N CYS A 21 -7.136 -5.493 1.488 1.00 0.00 N ATOM 295 CA CYS A 21 -6.665 -4.124 1.142 1.00 0.00 C ATOM 296 C CYS A 21 -7.832 -3.138 1.232 1.00 0.00 C ATOM 297 O CYS A 21 -7.695 -2.046 1.746 1.00 0.00 O ATOM 298 CB CYS A 21 -6.151 -4.229 -0.294 1.00 0.00 C ATOM 299 SG CYS A 21 -4.421 -4.768 -0.277 1.00 0.00 S ATOM 0 H CYS A 21 -7.120 -6.165 0.721 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.890 -3.765 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.758 -4.937 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.238 -3.265 -0.794 1.00 0.00 H new ATOM 304 N ASP A 22 -8.986 -3.518 0.750 1.00 0.00 N ATOM 305 CA ASP A 22 -10.157 -2.599 0.830 1.00 0.00 C ATOM 306 C ASP A 22 -10.233 -1.997 2.235 1.00 0.00 C ATOM 307 O ASP A 22 -10.391 -0.805 2.405 1.00 0.00 O ATOM 308 CB ASP A 22 -11.380 -3.474 0.552 1.00 0.00 C ATOM 309 CG ASP A 22 -12.636 -2.602 0.534 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.877 -1.926 1.520 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.336 -2.625 -0.466 1.00 0.00 O ATOM 0 H ASP A 22 -9.167 -4.419 0.307 1.00 0.00 H new ATOM 0 HA ASP A 22 -10.091 -1.773 0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.265 -3.985 -0.404 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.470 -4.245 1.317 1.00 0.00 H new ATOM 316 N ASN A 23 -10.106 -2.816 3.245 1.00 0.00 N ATOM 317 CA ASN A 23 -10.155 -2.294 4.639 1.00 0.00 C ATOM 318 C ASN A 23 -8.887 -1.488 4.925 1.00 0.00 C ATOM 319 O ASN A 23 -8.943 -0.360 5.374 1.00 0.00 O ATOM 320 CB ASN A 23 -10.215 -3.536 5.530 1.00 0.00 C ATOM 321 CG ASN A 23 -10.017 -3.126 6.990 1.00 0.00 C ATOM 322 OD1 ASN A 23 -9.814 -1.965 7.285 1.00 0.00 O ATOM 323 ND2 ASN A 23 -10.067 -4.036 7.925 1.00 0.00 N ATOM 0 H ASN A 23 -9.971 -3.824 3.163 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.007 -1.636 4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.175 -4.037 5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.444 -4.247 5.233 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.936 -3.772 8.901 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.237 -5.011 7.679 1.00 0.00 H new ATOM 330 N GLN A 24 -7.743 -2.057 4.656 1.00 0.00 N ATOM 331 CA GLN A 24 -6.468 -1.323 4.898 1.00 0.00 C ATOM 332 C GLN A 24 -6.512 0.028 4.181 1.00 0.00 C ATOM 333 O GLN A 24 -6.334 1.072 4.780 1.00 0.00 O ATOM 334 CB GLN A 24 -5.379 -2.219 4.303 1.00 0.00 C ATOM 335 CG GLN A 24 -4.007 -1.567 4.497 1.00 0.00 C ATOM 336 CD GLN A 24 -3.884 -1.044 5.930 1.00 0.00 C ATOM 337 OE1 GLN A 24 -4.138 0.116 6.188 1.00 0.00 O ATOM 338 NE2 GLN A 24 -3.504 -1.856 6.878 1.00 0.00 N ATOM 0 H GLN A 24 -7.636 -2.999 4.279 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.289 -1.121 5.954 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.398 -3.197 4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.568 -2.381 3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.218 -2.291 4.294 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.879 -0.749 3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.291 -2.830 6.661 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.420 -1.517 7.836 1.00 0.00 H new ATOM 347 N CYS A 25 -6.764 0.019 2.900 1.00 0.00 N ATOM 348 CA CYS A 25 -6.837 1.303 2.150 1.00 0.00 C ATOM 349 C CYS A 25 -7.872 2.213 2.809 1.00 0.00 C ATOM 350 O CYS A 25 -7.599 3.351 3.137 1.00 0.00 O ATOM 351 CB CYS A 25 -7.280 0.914 0.740 1.00 0.00 C ATOM 352 SG CYS A 25 -5.986 -0.074 -0.052 1.00 0.00 S ATOM 0 H CYS A 25 -6.922 -0.820 2.343 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.889 1.841 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.210 0.346 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.480 1.809 0.151 1.00 0.00 H new ATOM 357 N LYS A 26 -9.058 1.710 3.019 1.00 0.00 N ATOM 358 CA LYS A 26 -10.111 2.533 3.673 1.00 0.00 C ATOM 359 C LYS A 26 -9.548 3.166 4.946 1.00 0.00 C ATOM 360 O LYS A 26 -9.839 4.299 5.273 1.00 0.00 O ATOM 361 CB LYS A 26 -11.228 1.547 4.012 1.00 0.00 C ATOM 362 CG LYS A 26 -12.452 2.315 4.513 1.00 0.00 C ATOM 363 CD LYS A 26 -13.655 1.993 3.625 1.00 0.00 C ATOM 364 CE LYS A 26 -14.163 3.278 2.969 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.603 3.021 2.689 1.00 0.00 N ATOM 0 H LYS A 26 -9.342 0.764 2.765 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.467 3.344 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.489 0.960 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.889 0.845 4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.667 2.044 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.253 3.387 4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.373 1.269 2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -14.447 1.537 4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.036 4.136 3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.615 3.497 2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.024 3.858 2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.692 2.203 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.100 2.822 3.581 1.00 0.00 H new ATOM 379 N MET A 27 -8.734 2.439 5.664 1.00 0.00 N ATOM 380 CA MET A 27 -8.142 2.996 6.913 1.00 0.00 C ATOM 381 C MET A 27 -7.319 4.241 6.582 1.00 0.00 C ATOM 382 O MET A 27 -7.352 5.225 7.292 1.00 0.00 O ATOM 383 CB MET A 27 -7.245 1.884 7.460 1.00 0.00 C ATOM 384 CG MET A 27 -8.058 0.597 7.609 1.00 0.00 C ATOM 385 SD MET A 27 -8.052 0.076 9.343 1.00 0.00 S ATOM 386 CE MET A 27 -6.848 -1.264 9.175 1.00 0.00 C ATOM 0 H MET A 27 -8.454 1.484 5.439 1.00 0.00 H new ATOM 0 HA MET A 27 -8.899 3.294 7.638 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.403 1.719 6.788 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.831 2.178 8.424 1.00 0.00 H new ATOM 0 HG2 MET A 27 -9.081 0.760 7.271 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.635 -0.187 6.981 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.690 -1.735 10.145 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.224 -2.005 8.470 1.00 0.00 H new ATOM 0 HE3 MET A 27 -5.904 -0.861 8.809 1.00 0.00 H new ATOM 396 N LYS A 28 -6.585 4.206 5.504 1.00 0.00 N ATOM 397 CA LYS A 28 -5.765 5.392 5.123 1.00 0.00 C ATOM 398 C LYS A 28 -6.594 6.351 4.261 1.00 0.00 C ATOM 399 O LYS A 28 -6.066 7.106 3.469 1.00 0.00 O ATOM 400 CB LYS A 28 -4.593 4.819 4.325 1.00 0.00 C ATOM 401 CG LYS A 28 -3.744 3.928 5.236 1.00 0.00 C ATOM 402 CD LYS A 28 -3.016 4.794 6.265 1.00 0.00 C ATOM 403 CE LYS A 28 -1.660 5.224 5.701 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.360 6.523 6.366 1.00 0.00 N ATOM 0 H LYS A 28 -6.517 3.409 4.871 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.426 5.961 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.963 4.243 3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.985 5.628 3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.377 3.199 5.742 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.023 3.366 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.616 5.671 6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.877 4.237 7.192 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.890 4.483 5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.701 5.335 4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.444 6.882 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.106 7.211 6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.321 6.385 7.396 1.00 0.00 H new ATOM 418 N LYS A 29 -7.892 6.326 4.413 1.00 0.00 N ATOM 419 CA LYS A 29 -8.763 7.232 3.611 1.00 0.00 C ATOM 420 C LYS A 29 -8.493 7.047 2.114 1.00 0.00 C ATOM 421 O LYS A 29 -8.514 7.989 1.347 1.00 0.00 O ATOM 422 CB LYS A 29 -8.385 8.645 4.059 1.00 0.00 C ATOM 423 CG LYS A 29 -9.104 9.670 3.180 1.00 0.00 C ATOM 424 CD LYS A 29 -9.495 10.887 4.020 1.00 0.00 C ATOM 425 CE LYS A 29 -10.162 11.932 3.122 1.00 0.00 C ATOM 426 NZ LYS A 29 -11.162 11.167 2.326 1.00 0.00 N ATOM 0 H LYS A 29 -8.388 5.714 5.061 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.822 7.027 3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.658 8.792 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.306 8.784 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.457 9.976 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.993 9.222 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.176 10.589 4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.612 11.312 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.640 12.713 3.712 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.433 12.422 2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.896 11.815 1.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.689 10.712 1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.600 10.439 2.926 1.00 0.00 H new ATOM 440 N ALA A 30 -8.245 5.838 1.689 1.00 0.00 N ATOM 441 CA ALA A 30 -7.983 5.600 0.240 1.00 0.00 C ATOM 442 C ALA A 30 -9.307 5.438 -0.511 1.00 0.00 C ATOM 443 O ALA A 30 -10.367 5.413 0.082 1.00 0.00 O ATOM 444 CB ALA A 30 -7.170 4.305 0.186 1.00 0.00 C ATOM 0 H ALA A 30 -8.212 5.007 2.280 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.450 6.429 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.938 4.064 -0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.243 4.434 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.749 3.493 0.627 1.00 0.00 H new ATOM 450 N SER A 31 -9.257 5.333 -1.811 1.00 0.00 N ATOM 451 CA SER A 31 -10.517 5.178 -2.595 1.00 0.00 C ATOM 452 C SER A 31 -10.430 3.960 -3.521 1.00 0.00 C ATOM 453 O SER A 31 -11.423 3.499 -4.049 1.00 0.00 O ATOM 454 CB SER A 31 -10.630 6.463 -3.414 1.00 0.00 C ATOM 455 OG SER A 31 -11.906 6.514 -4.036 1.00 0.00 O ATOM 0 H SER A 31 -8.400 5.348 -2.364 1.00 0.00 H new ATOM 0 HA SER A 31 -11.383 5.021 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.492 7.331 -2.770 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.844 6.497 -4.168 1.00 0.00 H new ATOM 0 HG SER A 31 -11.981 7.338 -4.561 1.00 0.00 H new ATOM 461 N GLY A 32 -9.253 3.434 -3.724 1.00 0.00 N ATOM 462 CA GLY A 32 -9.111 2.248 -4.616 1.00 0.00 C ATOM 463 C GLY A 32 -8.150 1.244 -3.978 1.00 0.00 C ATOM 464 O GLY A 32 -6.977 1.206 -4.292 1.00 0.00 O ATOM 0 H GLY A 32 -8.384 3.774 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.084 1.784 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.737 2.556 -5.592 1.00 0.00 H new ATOM 468 N GLY A 33 -8.637 0.432 -3.079 1.00 0.00 N ATOM 469 CA GLY A 33 -7.748 -0.566 -2.418 1.00 0.00 C ATOM 470 C GLY A 33 -7.840 -1.909 -3.149 1.00 0.00 C ATOM 471 O GLY A 33 -8.909 -2.459 -3.326 1.00 0.00 O ATOM 0 H GLY A 33 -9.610 0.416 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.718 -0.209 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.037 -0.689 -1.374 1.00 0.00 H new ATOM 475 N HIS A 34 -6.725 -2.441 -3.571 1.00 0.00 N ATOM 476 CA HIS A 34 -6.742 -3.749 -4.286 1.00 0.00 C ATOM 477 C HIS A 34 -5.365 -4.413 -4.195 1.00 0.00 C ATOM 478 O HIS A 34 -4.349 -3.749 -4.132 1.00 0.00 O ATOM 479 CB HIS A 34 -7.087 -3.402 -5.734 1.00 0.00 C ATOM 480 CG HIS A 34 -6.047 -2.471 -6.297 1.00 0.00 C ATOM 481 ND1 HIS A 34 -6.328 -1.146 -6.596 1.00 0.00 N ATOM 482 CD2 HIS A 34 -4.728 -2.658 -6.628 1.00 0.00 C ATOM 483 CE1 HIS A 34 -5.203 -0.593 -7.083 1.00 0.00 C ATOM 484 NE2 HIS A 34 -4.196 -1.470 -7.124 1.00 0.00 N ATOM 0 H HIS A 34 -5.801 -2.025 -3.451 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.458 -4.451 -3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.137 -4.311 -6.333 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.071 -2.934 -5.781 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.185 -3.585 -6.520 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.123 0.436 -7.402 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -3.243 -1.305 -7.449 1.00 0.00 H new ATOM 492 N CYS A 35 -5.321 -5.717 -4.175 1.00 0.00 N ATOM 493 CA CYS A 35 -4.007 -6.416 -4.074 1.00 0.00 C ATOM 494 C CYS A 35 -3.388 -6.614 -5.461 1.00 0.00 C ATOM 495 O CYS A 35 -3.977 -7.219 -6.336 1.00 0.00 O ATOM 496 CB CYS A 35 -4.325 -7.767 -3.435 1.00 0.00 C ATOM 497 SG CYS A 35 -2.849 -8.814 -3.479 1.00 0.00 S ATOM 0 H CYS A 35 -6.136 -6.328 -4.224 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.287 -5.843 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.654 -7.626 -2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.144 -8.250 -3.968 1.00 0.00 H new ATOM 502 N TYR A 36 -2.198 -6.117 -5.660 1.00 0.00 N ATOM 503 CA TYR A 36 -1.525 -6.281 -6.981 1.00 0.00 C ATOM 504 C TYR A 36 -0.014 -6.423 -6.781 1.00 0.00 C ATOM 505 O TYR A 36 0.572 -5.779 -5.933 1.00 0.00 O ATOM 506 CB TYR A 36 -1.845 -5.006 -7.763 1.00 0.00 C ATOM 507 CG TYR A 36 -2.060 -5.355 -9.216 1.00 0.00 C ATOM 508 CD1 TYR A 36 -1.020 -5.928 -9.959 1.00 0.00 C ATOM 509 CD2 TYR A 36 -3.299 -5.110 -9.820 1.00 0.00 C ATOM 510 CE1 TYR A 36 -1.219 -6.256 -11.305 1.00 0.00 C ATOM 511 CE2 TYR A 36 -3.498 -5.439 -11.167 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.457 -6.012 -11.909 1.00 0.00 C ATOM 513 OH TYR A 36 -2.653 -6.338 -13.235 1.00 0.00 O ATOM 0 H TYR A 36 -1.660 -5.602 -4.962 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.867 -7.171 -7.509 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.737 -4.529 -7.355 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.028 -4.291 -7.665 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.064 -6.117 -9.493 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.101 -4.668 -9.248 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.417 -6.698 -11.877 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.454 -5.251 -11.633 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.568 -6.105 -13.497 1.00 0.00 H new ATOM 523 N ALA A 37 0.622 -7.265 -7.548 1.00 0.00 N ATOM 524 CA ALA A 37 2.094 -7.447 -7.393 1.00 0.00 C ATOM 525 C ALA A 37 2.401 -8.054 -6.021 1.00 0.00 C ATOM 526 O ALA A 37 3.495 -7.930 -5.506 1.00 0.00 O ATOM 527 CB ALA A 37 2.686 -6.041 -7.502 1.00 0.00 C ATOM 0 H ALA A 37 0.188 -7.834 -8.274 1.00 0.00 H new ATOM 0 HA ALA A 37 2.510 -8.119 -8.144 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.770 -6.093 -7.397 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.435 -5.615 -8.474 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.275 -5.411 -6.713 1.00 0.00 H new ATOM 533 N MET A 38 1.441 -8.710 -5.429 1.00 0.00 N ATOM 534 CA MET A 38 1.661 -9.332 -4.088 1.00 0.00 C ATOM 535 C MET A 38 1.746 -8.252 -3.003 1.00 0.00 C ATOM 536 O MET A 38 2.026 -8.535 -1.855 1.00 0.00 O ATOM 537 CB MET A 38 2.987 -10.091 -4.202 1.00 0.00 C ATOM 538 CG MET A 38 2.764 -11.560 -3.839 1.00 0.00 C ATOM 539 SD MET A 38 1.541 -12.279 -4.963 1.00 0.00 S ATOM 540 CE MET A 38 2.221 -13.956 -5.001 1.00 0.00 C ATOM 0 H MET A 38 0.507 -8.844 -5.817 1.00 0.00 H new ATOM 0 HA MET A 38 0.842 -9.994 -3.808 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.379 -10.011 -5.216 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.730 -9.649 -3.538 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.703 -12.109 -3.907 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.420 -11.643 -2.808 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.608 -14.582 -5.649 1.00 0.00 H new ATOM 0 HE2 MET A 38 3.241 -13.926 -5.384 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.224 -14.370 -3.993 1.00 0.00 H new ATOM 550 N SER A 39 1.500 -7.017 -3.353 1.00 0.00 N ATOM 551 CA SER A 39 1.562 -5.925 -2.337 1.00 0.00 C ATOM 552 C SER A 39 0.242 -5.151 -2.315 1.00 0.00 C ATOM 553 O SER A 39 -0.477 -5.107 -3.293 1.00 0.00 O ATOM 554 CB SER A 39 2.706 -5.020 -2.792 1.00 0.00 C ATOM 555 OG SER A 39 3.856 -5.813 -3.055 1.00 0.00 O ATOM 0 H SER A 39 1.259 -6.717 -4.298 1.00 0.00 H new ATOM 0 HA SER A 39 1.724 -6.308 -1.330 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.416 -4.471 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.928 -4.281 -2.023 1.00 0.00 H new ATOM 0 HG SER A 39 4.591 -5.236 -3.349 1.00 0.00 H new ATOM 561 N CYS A 40 -0.087 -4.540 -1.207 1.00 0.00 N ATOM 562 CA CYS A 40 -1.365 -3.775 -1.134 1.00 0.00 C ATOM 563 C CYS A 40 -1.196 -2.389 -1.762 1.00 0.00 C ATOM 564 O CYS A 40 -0.269 -1.666 -1.455 1.00 0.00 O ATOM 565 CB CYS A 40 -1.674 -3.651 0.358 1.00 0.00 C ATOM 566 SG CYS A 40 -3.423 -3.232 0.578 1.00 0.00 S ATOM 0 H CYS A 40 0.472 -4.538 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.169 -4.272 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.446 -4.588 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.045 -2.883 0.808 1.00 0.00 H new ATOM 571 N TYR A 41 -2.086 -2.017 -2.639 1.00 0.00 N ATOM 572 CA TYR A 41 -1.983 -0.682 -3.291 1.00 0.00 C ATOM 573 C TYR A 41 -3.306 0.075 -3.145 1.00 0.00 C ATOM 574 O TYR A 41 -4.342 -0.379 -3.590 1.00 0.00 O ATOM 575 CB TYR A 41 -1.695 -0.993 -4.760 1.00 0.00 C ATOM 576 CG TYR A 41 -1.306 0.273 -5.486 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.044 0.841 -5.275 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.204 0.873 -6.375 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.319 2.010 -5.954 1.00 0.00 C ATOM 580 CE2 TYR A 41 -1.841 2.042 -7.055 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.579 2.610 -6.845 1.00 0.00 C ATOM 582 OH TYR A 41 -0.221 3.761 -7.516 1.00 0.00 O ATOM 0 H TYR A 41 -2.883 -2.582 -2.933 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.210 -0.054 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.893 -1.727 -4.835 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.575 -1.435 -5.227 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.649 0.377 -4.589 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.178 0.434 -6.537 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.292 2.449 -5.791 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.534 2.505 -7.741 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.676 3.789 -8.383 1.00 0.00 H new ATOM 592 N CYS A 42 -3.282 1.224 -2.527 1.00 0.00 N ATOM 593 CA CYS A 42 -4.543 2.002 -2.360 1.00 0.00 C ATOM 594 C CYS A 42 -4.540 3.212 -3.296 1.00 0.00 C ATOM 595 O CYS A 42 -3.549 3.902 -3.434 1.00 0.00 O ATOM 596 CB CYS A 42 -4.557 2.453 -0.898 1.00 0.00 C ATOM 597 SG CYS A 42 -4.305 1.022 0.180 1.00 0.00 S ATOM 0 H CYS A 42 -2.447 1.657 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.425 1.409 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.774 3.192 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.507 2.934 -0.664 1.00 0.00 H new ATOM 602 N GLU A 43 -5.643 3.468 -3.943 1.00 0.00 N ATOM 603 CA GLU A 43 -5.711 4.627 -4.876 1.00 0.00 C ATOM 604 C GLU A 43 -6.625 5.714 -4.303 1.00 0.00 C ATOM 605 O GLU A 43 -7.815 5.520 -4.153 1.00 0.00 O ATOM 606 CB GLU A 43 -6.302 4.052 -6.163 1.00 0.00 C ATOM 607 CG GLU A 43 -5.791 4.847 -7.364 1.00 0.00 C ATOM 608 CD GLU A 43 -6.677 4.567 -8.578 1.00 0.00 C ATOM 609 OE1 GLU A 43 -7.128 3.441 -8.712 1.00 0.00 O ATOM 610 OE2 GLU A 43 -6.890 5.483 -9.355 1.00 0.00 O ATOM 0 H GLU A 43 -6.502 2.923 -3.866 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.737 5.089 -5.041 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.025 3.003 -6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.391 4.092 -6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.795 5.913 -7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.759 4.572 -7.583 1.00 0.00 H new ATOM 617 N GLY A 44 -6.080 6.857 -3.981 1.00 0.00 N ATOM 618 CA GLY A 44 -6.923 7.952 -3.419 1.00 0.00 C ATOM 619 C GLY A 44 -6.338 8.424 -2.084 1.00 0.00 C ATOM 620 O GLY A 44 -6.957 9.177 -1.358 1.00 0.00 O ATOM 0 H GLY A 44 -5.090 7.079 -4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.969 8.785 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.944 7.600 -3.275 1.00 0.00 H new ATOM 624 N LEU A 45 -5.152 7.989 -1.755 1.00 0.00 N ATOM 625 CA LEU A 45 -4.529 8.414 -0.469 1.00 0.00 C ATOM 626 C LEU A 45 -4.261 9.923 -0.487 1.00 0.00 C ATOM 627 O LEU A 45 -4.321 10.551 -1.525 1.00 0.00 O ATOM 628 CB LEU A 45 -3.216 7.630 -0.396 1.00 0.00 C ATOM 629 CG LEU A 45 -3.516 6.143 -0.202 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.250 5.329 -0.479 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.973 5.895 1.238 1.00 0.00 C ATOM 0 H LEU A 45 -4.587 7.357 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.169 8.219 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.641 7.779 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.606 7.999 0.429 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.305 5.840 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.462 4.269 -0.341 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.922 5.503 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.463 5.634 0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.186 4.835 1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.185 6.198 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.874 6.475 1.439 1.00 0.00 H new ATOM 643 N PRO A 46 -3.978 10.455 0.670 1.00 0.00 N ATOM 644 CA PRO A 46 -3.703 11.908 0.795 1.00 0.00 C ATOM 645 C PRO A 46 -2.353 12.258 0.163 1.00 0.00 C ATOM 646 O PRO A 46 -1.443 11.454 0.126 1.00 0.00 O ATOM 647 CB PRO A 46 -3.687 12.142 2.302 1.00 0.00 C ATOM 648 CG PRO A 46 -3.344 10.814 2.895 1.00 0.00 C ATOM 649 CD PRO A 46 -3.885 9.763 1.959 1.00 0.00 C ATOM 0 HA PRO A 46 -4.439 12.529 0.284 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.952 12.899 2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.655 12.495 2.657 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.265 10.710 3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.782 10.710 3.888 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.223 8.899 1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.858 9.398 2.288 1.00 0.00 H new ATOM 657 N GLU A 47 -2.224 13.455 -0.340 1.00 0.00 N ATOM 658 CA GLU A 47 -0.946 13.871 -0.979 1.00 0.00 C ATOM 659 C GLU A 47 0.242 13.609 -0.048 1.00 0.00 C ATOM 660 O GLU A 47 1.371 13.512 -0.486 1.00 0.00 O ATOM 661 CB GLU A 47 -1.115 15.371 -1.225 1.00 0.00 C ATOM 662 CG GLU A 47 0.240 15.991 -1.557 1.00 0.00 C ATOM 663 CD GLU A 47 0.663 16.930 -0.426 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.125 17.790 -0.070 1.00 0.00 O ATOM 665 OE2 GLU A 47 1.770 16.773 0.064 1.00 0.00 O ATOM 0 H GLU A 47 -2.955 14.167 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.743 13.317 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.814 15.539 -2.045 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.539 15.849 -0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.986 15.208 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.180 16.540 -2.497 1.00 0.00 H new ATOM 672 N ASN A 48 0.005 13.498 1.230 1.00 0.00 N ATOM 673 CA ASN A 48 1.137 13.250 2.170 1.00 0.00 C ATOM 674 C ASN A 48 1.020 11.865 2.813 1.00 0.00 C ATOM 675 O ASN A 48 1.518 11.636 3.897 1.00 0.00 O ATOM 676 CB ASN A 48 1.021 14.341 3.237 1.00 0.00 C ATOM 677 CG ASN A 48 -0.441 14.495 3.663 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.014 13.595 4.243 1.00 0.00 O ATOM 679 ND2 ASN A 48 -1.072 15.607 3.399 1.00 0.00 N ATOM 0 H ASN A 48 -0.916 13.567 1.663 1.00 0.00 H new ATOM 0 HA ASN A 48 2.098 13.277 1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.636 14.086 4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 48 1.397 15.286 2.846 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -2.046 15.720 3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.591 16.363 2.912 1.00 0.00 H new ATOM 686 N ALA A 49 0.377 10.936 2.159 1.00 0.00 N ATOM 687 CA ALA A 49 0.251 9.575 2.751 1.00 0.00 C ATOM 688 C ALA A 49 1.633 8.936 2.886 1.00 0.00 C ATOM 689 O ALA A 49 2.568 9.304 2.203 1.00 0.00 O ATOM 690 CB ALA A 49 -0.610 8.786 1.766 1.00 0.00 C ATOM 0 H ALA A 49 -0.063 11.059 1.247 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.193 9.597 3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.747 7.770 2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.582 9.269 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.116 8.755 0.795 1.00 0.00 H new ATOM 696 N LYS A 50 1.771 7.980 3.760 1.00 0.00 N ATOM 697 CA LYS A 50 3.094 7.317 3.934 1.00 0.00 C ATOM 698 C LYS A 50 3.168 6.069 3.052 1.00 0.00 C ATOM 699 O LYS A 50 2.735 5.000 3.435 1.00 0.00 O ATOM 700 CB LYS A 50 3.158 6.936 5.414 1.00 0.00 C ATOM 701 CG LYS A 50 4.583 6.505 5.769 1.00 0.00 C ATOM 702 CD LYS A 50 5.299 7.645 6.499 1.00 0.00 C ATOM 703 CE LYS A 50 4.876 7.657 7.970 1.00 0.00 C ATOM 704 NZ LYS A 50 4.110 8.924 8.144 1.00 0.00 N ATOM 0 H LYS A 50 1.026 7.628 4.362 1.00 0.00 H new ATOM 0 HA LYS A 50 3.925 7.962 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.858 7.783 6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.459 6.126 5.623 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.558 5.616 6.399 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.129 6.240 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.379 7.519 6.421 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.055 8.599 6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.262 6.789 8.211 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.743 7.627 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.108 9.193 9.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.556 9.679 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.131 8.785 7.821 1.00 0.00 H new ATOM 718 N VAL A 51 3.707 6.195 1.869 1.00 0.00 N ATOM 719 CA VAL A 51 3.798 5.012 0.966 1.00 0.00 C ATOM 720 C VAL A 51 5.153 4.981 0.255 1.00 0.00 C ATOM 721 O VAL A 51 5.942 5.899 0.357 1.00 0.00 O ATOM 722 CB VAL A 51 2.670 5.197 -0.048 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.319 5.109 0.663 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.804 6.568 -0.714 1.00 0.00 C ATOM 0 H VAL A 51 4.087 7.063 1.490 1.00 0.00 H new ATOM 0 HA VAL A 51 3.708 4.074 1.514 1.00 0.00 H new ATOM 0 HB VAL A 51 2.733 4.414 -0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.517 5.241 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.221 4.133 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.255 5.890 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.000 6.701 -1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.743 7.348 0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.765 6.632 -1.224 1.00 0.00 H new ATOM 734 N SER A 52 5.422 3.930 -0.469 1.00 0.00 N ATOM 735 CA SER A 52 6.721 3.830 -1.195 1.00 0.00 C ATOM 736 C SER A 52 6.589 4.425 -2.600 1.00 0.00 C ATOM 737 O SER A 52 5.506 4.526 -3.143 1.00 0.00 O ATOM 738 CB SER A 52 7.012 2.332 -1.277 1.00 0.00 C ATOM 739 OG SER A 52 8.319 2.135 -1.799 1.00 0.00 O ATOM 0 H SER A 52 4.797 3.133 -0.590 1.00 0.00 H new ATOM 0 HA SER A 52 7.519 4.376 -0.691 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.931 1.880 -0.289 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.276 1.841 -1.914 1.00 0.00 H new ATOM 0 HG SER A 52 8.697 1.309 -1.432 1.00 0.00 H new