USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=13 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+ 141:sc= 0.564 (180deg=-0.57) USER MOD Single : A 1 LYS NZ :NH3+ 161:sc= 0.247 (180deg=-0.0978!) 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 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= 0.086 USER MOD Single : A 18 ASN : amide:sc= 0.814 K(o=0.81,f=-6.6!) USER MOD Single : A 19 ASN : amide:sc= -5.05! C(o=-5.1!,f=-12!) USER MOD Single : A 20 TYR OH : rot 180:sc= -2.97! USER MOD Single : A 23 ASN : amide:sc= -0.0513 K(o=-0.051,f=-1.1!) USER MOD Single : A 24 GLN : amide:sc= -0.443 X(o=-0.44,f=-0.44) 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+ -168:sc= -0.23 (180deg=-0.352) USER MOD Single : A 31 SER OG : rot -69:sc= -0.0371 USER MOD Single : A 34 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.7!) 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 76:sc= 0.0686 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.449 USER MOD Single : A 48 ASN : amide:sc= -3.8! C(o=-3.8!,f=-12!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.138 10.276 4.884 1.00 0.00 N ATOM 2 CA LYS A 1 1.039 9.618 5.653 1.00 0.00 C ATOM 3 C LYS A 1 1.184 8.094 5.580 1.00 0.00 C ATOM 4 O LYS A 1 1.899 7.570 4.751 1.00 0.00 O ATOM 5 CB LYS A 1 -0.258 10.076 4.975 1.00 0.00 C ATOM 6 CG LYS A 1 -0.460 9.319 3.657 1.00 0.00 C ATOM 7 CD LYS A 1 -0.488 10.312 2.493 1.00 0.00 C ATOM 8 CE LYS A 1 -0.603 9.545 1.172 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.302 10.478 0.245 1.00 0.00 N ATOM 0 H1 LYS A 1 1.761 11.104 4.380 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.886 10.581 5.539 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.533 9.602 4.197 1.00 0.00 H new ATOM 0 HA LYS A 1 1.055 9.886 6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.105 9.900 5.638 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.219 11.149 4.785 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.344 8.598 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.392 8.755 3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.330 10.995 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.418 10.919 2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.379 9.270 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.166 8.620 1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.139 10.178 -0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.322 10.467 0.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.933 11.441 0.378 1.00 0.00 H new ATOM 25 N ASP A 2 0.508 7.379 6.437 1.00 0.00 N ATOM 26 CA ASP A 2 0.609 5.890 6.406 1.00 0.00 C ATOM 27 C ASP A 2 -0.648 5.295 5.767 1.00 0.00 C ATOM 28 O ASP A 2 -1.747 5.762 5.992 1.00 0.00 O ATOM 29 CB ASP A 2 0.717 5.463 7.872 1.00 0.00 C ATOM 30 CG ASP A 2 1.682 6.391 8.611 1.00 0.00 C ATOM 31 OD1 ASP A 2 2.748 6.651 8.079 1.00 0.00 O ATOM 32 OD2 ASP A 2 1.337 6.826 9.698 1.00 0.00 O ATOM 0 H ASP A 2 -0.108 7.759 7.156 1.00 0.00 H new ATOM 0 HA ASP A 2 1.462 5.546 5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.265 5.495 8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.068 4.433 7.936 1.00 0.00 H new ATOM 37 N GLY A 3 -0.501 4.271 4.970 1.00 0.00 N ATOM 38 CA GLY A 3 -1.702 3.665 4.327 1.00 0.00 C ATOM 39 C GLY A 3 -1.284 2.551 3.368 1.00 0.00 C ATOM 40 O GLY A 3 -0.150 2.116 3.355 1.00 0.00 O ATOM 0 H GLY A 3 0.390 3.831 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.369 3.266 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.259 4.430 3.786 1.00 0.00 H new ATOM 44 N TYR A 4 -2.203 2.088 2.564 1.00 0.00 N ATOM 45 CA TYR A 4 -1.882 0.999 1.596 1.00 0.00 C ATOM 46 C TYR A 4 -1.767 1.573 0.184 1.00 0.00 C ATOM 47 O TYR A 4 -2.594 2.356 -0.233 1.00 0.00 O ATOM 48 CB TYR A 4 -3.069 0.038 1.672 1.00 0.00 C ATOM 49 CG TYR A 4 -3.211 -0.496 3.077 1.00 0.00 C ATOM 50 CD1 TYR A 4 -3.729 0.321 4.090 1.00 0.00 C ATOM 51 CD2 TYR A 4 -2.831 -1.812 3.365 1.00 0.00 C ATOM 52 CE1 TYR A 4 -3.864 -0.179 5.391 1.00 0.00 C ATOM 53 CE2 TYR A 4 -2.968 -2.312 4.664 1.00 0.00 C ATOM 54 CZ TYR A 4 -3.484 -1.496 5.678 1.00 0.00 C ATOM 55 OH TYR A 4 -3.619 -1.989 6.959 1.00 0.00 O ATOM 0 H TYR A 4 -3.167 2.419 2.536 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.937 0.507 1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.983 0.552 1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.926 -0.786 0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.024 1.336 3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.432 -2.442 2.584 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.261 0.451 6.173 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.676 -3.328 4.885 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.310 -2.919 6.986 1.00 0.00 H new ATOM 65 N PRO A 5 -0.743 1.158 -0.510 1.00 0.00 N ATOM 66 CA PRO A 5 -0.526 1.635 -1.894 1.00 0.00 C ATOM 67 C PRO A 5 -1.509 0.959 -2.852 1.00 0.00 C ATOM 68 O PRO A 5 -1.768 -0.226 -2.761 1.00 0.00 O ATOM 69 CB PRO A 5 0.903 1.212 -2.201 1.00 0.00 C ATOM 70 CG PRO A 5 1.170 0.050 -1.296 1.00 0.00 C ATOM 71 CD PRO A 5 0.294 0.217 -0.078 1.00 0.00 C ATOM 0 HA PRO A 5 -0.681 2.708 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.014 0.930 -3.248 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.604 2.026 -2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.949 -0.890 -1.802 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.222 0.019 -1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.136 -0.734 0.237 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.859 0.607 0.769 1.00 0.00 H new ATOM 79 N VAL A 6 -2.054 1.704 -3.771 1.00 0.00 N ATOM 80 CA VAL A 6 -3.020 1.112 -4.742 1.00 0.00 C ATOM 81 C VAL A 6 -2.553 1.359 -6.172 1.00 0.00 C ATOM 82 O VAL A 6 -1.566 2.026 -6.412 1.00 0.00 O ATOM 83 CB VAL A 6 -4.340 1.835 -4.487 1.00 0.00 C ATOM 84 CG1 VAL A 6 -4.739 1.659 -3.025 1.00 0.00 C ATOM 85 CG2 VAL A 6 -4.171 3.323 -4.798 1.00 0.00 C ATOM 0 H VAL A 6 -1.873 2.700 -3.894 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.113 0.033 -4.616 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.117 1.417 -5.127 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.681 2.175 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.857 0.598 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.964 2.079 -2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.112 3.842 -4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.396 3.743 -4.157 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.884 3.446 -5.842 1.00 0.00 H new ATOM 95 N ASP A 7 -3.262 0.824 -7.123 1.00 0.00 N ATOM 96 CA ASP A 7 -2.868 1.022 -8.548 1.00 0.00 C ATOM 97 C ASP A 7 -3.747 2.094 -9.196 1.00 0.00 C ATOM 98 O ASP A 7 -4.511 2.768 -8.535 1.00 0.00 O ATOM 99 CB ASP A 7 -3.094 -0.333 -9.218 1.00 0.00 C ATOM 100 CG ASP A 7 -4.543 -0.773 -9.007 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.368 0.083 -8.734 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.804 -1.959 -9.124 1.00 0.00 O ATOM 0 H ASP A 7 -4.098 0.258 -6.978 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.835 1.356 -8.646 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.876 -0.264 -10.284 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.413 -1.075 -8.800 1.00 0.00 H new ATOM 107 N SER A 8 -3.644 2.256 -10.487 1.00 0.00 N ATOM 108 CA SER A 8 -4.474 3.285 -11.177 1.00 0.00 C ATOM 109 C SER A 8 -5.964 2.979 -10.994 1.00 0.00 C ATOM 110 O SER A 8 -6.814 3.796 -11.291 1.00 0.00 O ATOM 111 CB SER A 8 -4.085 3.184 -12.652 1.00 0.00 C ATOM 112 OG SER A 8 -4.745 2.069 -13.236 1.00 0.00 O ATOM 0 H SER A 8 -3.022 1.721 -11.093 1.00 0.00 H new ATOM 0 HA SER A 8 -4.305 4.285 -10.777 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.360 4.099 -13.176 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.005 3.073 -12.748 1.00 0.00 H new ATOM 0 HG SER A 8 -4.499 2.002 -14.182 1.00 0.00 H new ATOM 118 N LYS A 9 -6.289 1.809 -10.513 1.00 0.00 N ATOM 119 CA LYS A 9 -7.726 1.457 -10.322 1.00 0.00 C ATOM 120 C LYS A 9 -8.146 1.672 -8.865 1.00 0.00 C ATOM 121 O LYS A 9 -9.314 1.826 -8.564 1.00 0.00 O ATOM 122 CB LYS A 9 -7.822 -0.023 -10.693 1.00 0.00 C ATOM 123 CG LYS A 9 -9.285 -0.391 -10.942 1.00 0.00 C ATOM 124 CD LYS A 9 -9.368 -1.428 -12.064 1.00 0.00 C ATOM 125 CE LYS A 9 -8.726 -0.862 -13.332 1.00 0.00 C ATOM 126 NZ LYS A 9 -9.277 -1.688 -14.443 1.00 0.00 N ATOM 0 H LYS A 9 -5.624 1.084 -10.245 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.383 2.078 -10.931 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.228 -0.225 -11.584 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.412 -0.637 -9.891 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.731 -0.790 -10.031 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.854 0.499 -11.212 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.860 -2.345 -11.765 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.409 -1.689 -12.256 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.973 0.192 -13.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.639 -0.932 -13.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.883 -1.360 -15.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.021 -2.685 -14.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.313 -1.596 -14.463 1.00 0.00 H new ATOM 140 N GLY A 10 -7.209 1.678 -7.956 1.00 0.00 N ATOM 141 CA GLY A 10 -7.567 1.879 -6.524 1.00 0.00 C ATOM 142 C GLY A 10 -7.486 0.540 -5.787 1.00 0.00 C ATOM 143 O GLY A 10 -7.781 0.449 -4.612 1.00 0.00 O ATOM 0 H GLY A 10 -6.214 1.553 -8.143 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.890 2.600 -6.066 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.573 2.291 -6.444 1.00 0.00 H new ATOM 147 N CYS A 11 -7.085 -0.498 -6.469 1.00 0.00 N ATOM 148 CA CYS A 11 -6.983 -1.830 -5.810 1.00 0.00 C ATOM 149 C CYS A 11 -5.686 -1.915 -5.002 1.00 0.00 C ATOM 150 O CYS A 11 -4.652 -1.431 -5.420 1.00 0.00 O ATOM 151 CB CYS A 11 -6.954 -2.837 -6.961 1.00 0.00 C ATOM 152 SG CYS A 11 -8.618 -3.026 -7.644 1.00 0.00 S ATOM 0 H CYS A 11 -6.824 -0.481 -7.455 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.807 -2.016 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.268 -2.498 -7.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.584 -3.799 -6.607 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.591 -3.880 -8.623 1.00 0.00 H new ATOM 157 N LYS A 12 -5.731 -2.528 -3.850 1.00 0.00 N ATOM 158 CA LYS A 12 -4.498 -2.648 -3.020 1.00 0.00 C ATOM 159 C LYS A 12 -3.496 -3.576 -3.711 1.00 0.00 C ATOM 160 O LYS A 12 -3.869 -4.540 -4.349 1.00 0.00 O ATOM 161 CB LYS A 12 -4.965 -3.253 -1.695 1.00 0.00 C ATOM 162 CG LYS A 12 -6.000 -2.330 -1.046 1.00 0.00 C ATOM 163 CD LYS A 12 -6.153 -2.692 0.433 1.00 0.00 C ATOM 164 CE LYS A 12 -7.188 -3.812 0.582 1.00 0.00 C ATOM 165 NZ LYS A 12 -7.659 -3.727 1.995 1.00 0.00 N ATOM 0 H LYS A 12 -6.568 -2.951 -3.448 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.001 -1.689 -2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.398 -4.238 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.115 -3.390 -1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.689 -1.290 -1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.959 -2.426 -1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.194 -3.012 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.465 -1.816 1.002 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.014 -3.680 -0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.746 -4.786 0.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.370 -4.465 2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.853 -3.864 2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.082 -2.792 2.164 1.00 0.00 H new ATOM 179 N LEU A 13 -2.227 -3.295 -3.593 1.00 0.00 N ATOM 180 CA LEU A 13 -1.210 -4.165 -4.251 1.00 0.00 C ATOM 181 C LEU A 13 -0.969 -5.422 -3.414 1.00 0.00 C ATOM 182 O LEU A 13 -0.344 -5.378 -2.374 1.00 0.00 O ATOM 183 CB LEU A 13 0.058 -3.315 -4.321 1.00 0.00 C ATOM 184 CG LEU A 13 1.123 -4.056 -5.132 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.743 -4.033 -6.613 1.00 0.00 C ATOM 186 CD2 LEU A 13 2.477 -3.368 -4.942 1.00 0.00 C ATOM 0 H LEU A 13 -1.851 -2.503 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.530 -4.498 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.162 -2.352 -4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.428 -3.110 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 13 1.188 -5.089 -4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.501 -4.561 -7.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.222 -4.521 -6.749 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.678 -3.000 -6.956 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.237 -3.895 -5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.412 -2.335 -5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.748 -3.383 -3.886 1.00 0.00 H new ATOM 198 N SER A 14 -1.460 -6.544 -3.862 1.00 0.00 N ATOM 199 CA SER A 14 -1.259 -7.804 -3.094 1.00 0.00 C ATOM 200 C SER A 14 0.211 -7.948 -2.692 1.00 0.00 C ATOM 201 O SER A 14 1.099 -7.873 -3.518 1.00 0.00 O ATOM 202 CB SER A 14 -1.665 -8.919 -4.056 1.00 0.00 C ATOM 203 OG SER A 14 -2.848 -8.536 -4.744 1.00 0.00 O ATOM 0 H SER A 14 -1.992 -6.643 -4.727 1.00 0.00 H new ATOM 0 HA SER A 14 -1.842 -7.827 -2.174 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.862 -9.111 -4.768 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.833 -9.846 -3.507 1.00 0.00 H new ATOM 0 HG SER A 14 -3.111 -9.248 -5.364 1.00 0.00 H new ATOM 209 N CYS A 15 0.476 -8.153 -1.431 1.00 0.00 N ATOM 210 CA CYS A 15 1.891 -8.302 -0.983 1.00 0.00 C ATOM 211 C CYS A 15 2.164 -9.749 -0.569 1.00 0.00 C ATOM 212 O CYS A 15 1.298 -10.433 -0.062 1.00 0.00 O ATOM 213 CB CYS A 15 2.030 -7.364 0.215 1.00 0.00 C ATOM 214 SG CYS A 15 0.875 -7.868 1.513 1.00 0.00 S ATOM 0 H CYS A 15 -0.224 -8.224 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 15 2.602 -8.059 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.052 -7.389 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.827 -6.337 -0.088 1.00 0.00 H new ATOM 219 N VAL A 16 3.361 -10.222 -0.783 1.00 0.00 N ATOM 220 CA VAL A 16 3.685 -11.628 -0.403 1.00 0.00 C ATOM 221 C VAL A 16 4.971 -11.680 0.431 1.00 0.00 C ATOM 222 O VAL A 16 5.179 -12.593 1.205 1.00 0.00 O ATOM 223 CB VAL A 16 3.876 -12.363 -1.729 1.00 0.00 C ATOM 224 CG1 VAL A 16 5.013 -11.714 -2.519 1.00 0.00 C ATOM 225 CG2 VAL A 16 4.220 -13.827 -1.450 1.00 0.00 C ATOM 0 H VAL A 16 4.128 -9.698 -1.204 1.00 0.00 H new ATOM 0 HA VAL A 16 2.900 -12.077 0.205 1.00 0.00 H new ATOM 0 HB VAL A 16 2.956 -12.307 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.146 -12.241 -3.464 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.769 -10.670 -2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.935 -11.768 -1.940 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.357 -14.355 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.140 -13.880 -0.868 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.409 -14.291 -0.889 1.00 0.00 H new ATOM 235 N ALA A 17 5.835 -10.712 0.281 1.00 0.00 N ATOM 236 CA ALA A 17 7.102 -10.717 1.069 1.00 0.00 C ATOM 237 C ALA A 17 7.303 -9.363 1.756 1.00 0.00 C ATOM 238 O ALA A 17 7.257 -8.325 1.127 1.00 0.00 O ATOM 239 CB ALA A 17 8.205 -10.964 0.040 1.00 0.00 C ATOM 0 H ALA A 17 5.719 -9.920 -0.351 1.00 0.00 H new ATOM 0 HA ALA A 17 7.098 -11.474 1.854 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.173 -10.982 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.034 -11.921 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.196 -10.166 -0.702 1.00 0.00 H new ATOM 245 N ASN A 18 7.528 -9.364 3.043 1.00 0.00 N ATOM 246 CA ASN A 18 7.733 -8.074 3.763 1.00 0.00 C ATOM 247 C ASN A 18 8.901 -7.303 3.142 1.00 0.00 C ATOM 248 O ASN A 18 8.974 -6.093 3.228 1.00 0.00 O ATOM 249 CB ASN A 18 8.057 -8.467 5.205 1.00 0.00 C ATOM 250 CG ASN A 18 6.762 -8.556 6.014 1.00 0.00 C ATOM 251 OD1 ASN A 18 5.826 -7.821 5.768 1.00 0.00 O ATOM 252 ND2 ASN A 18 6.668 -9.431 6.977 1.00 0.00 N ATOM 0 H ASN A 18 7.579 -10.200 3.625 1.00 0.00 H new ATOM 0 HA ASN A 18 6.857 -7.427 3.706 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.576 -9.425 5.224 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.727 -7.732 5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.809 -9.498 7.523 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.453 -10.048 7.184 1.00 0.00 H new ATOM 259 N ASN A 19 9.814 -7.993 2.516 1.00 0.00 N ATOM 260 CA ASN A 19 10.974 -7.295 1.890 1.00 0.00 C ATOM 261 C ASN A 19 10.518 -6.546 0.634 1.00 0.00 C ATOM 262 O ASN A 19 11.064 -5.521 0.277 1.00 0.00 O ATOM 263 CB ASN A 19 11.966 -8.410 1.539 1.00 0.00 C ATOM 264 CG ASN A 19 11.529 -9.113 0.251 1.00 0.00 C ATOM 265 OD1 ASN A 19 10.402 -9.552 0.136 1.00 0.00 O ATOM 266 ND2 ASN A 19 12.383 -9.241 -0.728 1.00 0.00 N ATOM 0 H ASN A 19 9.808 -9.008 2.411 1.00 0.00 H new ATOM 0 HA ASN A 19 11.424 -6.554 2.550 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.965 -7.993 1.414 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.021 -9.130 2.356 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.104 -9.710 -1.590 1.00 0.00 H new ATOM 0 HD22 ASN A 19 13.329 -8.872 -0.631 1.00 0.00 H new ATOM 273 N TYR A 20 9.517 -7.050 -0.035 1.00 0.00 N ATOM 274 CA TYR A 20 9.021 -6.365 -1.262 1.00 0.00 C ATOM 275 C TYR A 20 8.477 -4.982 -0.902 1.00 0.00 C ATOM 276 O TYR A 20 8.808 -3.993 -1.524 1.00 0.00 O ATOM 277 CB TYR A 20 7.902 -7.261 -1.792 1.00 0.00 C ATOM 278 CG TYR A 20 7.147 -6.532 -2.877 1.00 0.00 C ATOM 279 CD1 TYR A 20 6.095 -5.671 -2.542 1.00 0.00 C ATOM 280 CD2 TYR A 20 7.500 -6.718 -4.218 1.00 0.00 C ATOM 281 CE1 TYR A 20 5.396 -4.995 -3.550 1.00 0.00 C ATOM 282 CE2 TYR A 20 6.801 -6.043 -5.226 1.00 0.00 C ATOM 283 CZ TYR A 20 5.750 -5.182 -4.892 1.00 0.00 C ATOM 284 OH TYR A 20 5.061 -4.517 -5.885 1.00 0.00 O ATOM 0 H TYR A 20 9.022 -7.906 0.215 1.00 0.00 H new ATOM 0 HA TYR A 20 9.807 -6.218 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 20 8.319 -8.189 -2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.225 -7.533 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.823 -5.528 -1.507 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.312 -7.382 -4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.585 -4.330 -3.293 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.073 -6.187 -6.261 1.00 0.00 H new ATOM 0 HH TYR A 20 5.434 -4.757 -6.759 1.00 0.00 H new ATOM 294 N CYS A 21 7.648 -4.906 0.103 1.00 0.00 N ATOM 295 CA CYS A 21 7.089 -3.585 0.507 1.00 0.00 C ATOM 296 C CYS A 21 8.178 -2.743 1.175 1.00 0.00 C ATOM 297 O CYS A 21 8.297 -1.558 0.934 1.00 0.00 O ATOM 298 CB CYS A 21 5.975 -3.911 1.504 1.00 0.00 C ATOM 299 SG CYS A 21 4.549 -4.588 0.617 1.00 0.00 S ATOM 0 H CYS A 21 7.334 -5.700 0.661 1.00 0.00 H new ATOM 0 HA CYS A 21 6.716 -3.014 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.332 -4.629 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.685 -3.012 2.048 1.00 0.00 H new ATOM 304 N ASP A 22 8.977 -3.348 2.011 1.00 0.00 N ATOM 305 CA ASP A 22 10.062 -2.586 2.692 1.00 0.00 C ATOM 306 C ASP A 22 10.852 -1.773 1.665 1.00 0.00 C ATOM 307 O ASP A 22 11.232 -0.645 1.910 1.00 0.00 O ATOM 308 CB ASP A 22 10.951 -3.650 3.337 1.00 0.00 C ATOM 309 CG ASP A 22 11.613 -3.074 4.589 1.00 0.00 C ATOM 310 OD1 ASP A 22 11.014 -2.211 5.210 1.00 0.00 O ATOM 311 OD2 ASP A 22 12.709 -3.505 4.907 1.00 0.00 O ATOM 0 H ASP A 22 8.925 -4.338 2.252 1.00 0.00 H new ATOM 0 HA ASP A 22 9.676 -1.881 3.429 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.357 -4.526 3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.712 -3.980 2.630 1.00 0.00 H new ATOM 316 N ASN A 23 11.097 -2.336 0.514 1.00 0.00 N ATOM 317 CA ASN A 23 11.857 -1.592 -0.529 1.00 0.00 C ATOM 318 C ASN A 23 10.945 -0.559 -1.196 1.00 0.00 C ATOM 319 O ASN A 23 11.237 0.621 -1.209 1.00 0.00 O ATOM 320 CB ASN A 23 12.300 -2.654 -1.537 1.00 0.00 C ATOM 321 CG ASN A 23 13.413 -2.085 -2.419 1.00 0.00 C ATOM 322 OD1 ASN A 23 14.277 -1.376 -1.942 1.00 0.00 O ATOM 323 ND2 ASN A 23 13.429 -2.366 -3.693 1.00 0.00 N ATOM 0 H ASN A 23 10.804 -3.277 0.251 1.00 0.00 H new ATOM 0 HA ASN A 23 12.709 -1.051 -0.117 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.654 -3.542 -1.014 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.455 -2.962 -2.153 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.167 -1.991 -4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.704 -2.961 -4.093 1.00 0.00 H new ATOM 330 N GLN A 24 9.839 -0.989 -1.742 1.00 0.00 N ATOM 331 CA GLN A 24 8.909 -0.024 -2.397 1.00 0.00 C ATOM 332 C GLN A 24 8.581 1.116 -1.431 1.00 0.00 C ATOM 333 O GLN A 24 8.786 2.275 -1.732 1.00 0.00 O ATOM 334 CB GLN A 24 7.653 -0.834 -2.724 1.00 0.00 C ATOM 335 CG GLN A 24 6.734 -0.006 -3.625 1.00 0.00 C ATOM 336 CD GLN A 24 7.533 0.531 -4.814 1.00 0.00 C ATOM 337 OE1 GLN A 24 7.551 1.721 -5.062 1.00 0.00 O ATOM 338 NE2 GLN A 24 8.200 -0.302 -5.566 1.00 0.00 N ATOM 0 H GLN A 24 9.540 -1.964 -1.763 1.00 0.00 H new ATOM 0 HA GLN A 24 9.339 0.426 -3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.926 -1.764 -3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.132 -1.105 -1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.905 -0.619 -3.978 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.302 0.820 -3.061 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.185 -1.301 -5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.736 0.046 -6.361 1.00 0.00 H new ATOM 347 N CYS A 25 8.083 0.796 -0.267 1.00 0.00 N ATOM 348 CA CYS A 25 7.757 1.865 0.719 1.00 0.00 C ATOM 349 C CYS A 25 8.970 2.778 0.904 1.00 0.00 C ATOM 350 O CYS A 25 8.892 3.978 0.729 1.00 0.00 O ATOM 351 CB CYS A 25 7.442 1.125 2.019 1.00 0.00 C ATOM 352 SG CYS A 25 6.037 0.013 1.760 1.00 0.00 S ATOM 0 H CYS A 25 7.889 -0.156 0.043 1.00 0.00 H new ATOM 0 HA CYS A 25 6.924 2.490 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.313 0.557 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.212 1.839 2.809 1.00 0.00 H new ATOM 357 N LYS A 26 10.096 2.215 1.250 1.00 0.00 N ATOM 358 CA LYS A 26 11.319 3.046 1.437 1.00 0.00 C ATOM 359 C LYS A 26 11.494 3.983 0.240 1.00 0.00 C ATOM 360 O LYS A 26 11.824 5.142 0.389 1.00 0.00 O ATOM 361 CB LYS A 26 12.472 2.044 1.507 1.00 0.00 C ATOM 362 CG LYS A 26 13.734 2.752 2.006 1.00 0.00 C ATOM 363 CD LYS A 26 13.532 3.193 3.458 1.00 0.00 C ATOM 364 CE LYS A 26 14.302 2.254 4.389 1.00 0.00 C ATOM 365 NZ LYS A 26 13.252 1.460 5.086 1.00 0.00 N ATOM 0 H LYS A 26 10.222 1.216 1.411 1.00 0.00 H new ATOM 0 HA LYS A 26 11.269 3.668 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.214 1.223 2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 26 12.651 1.610 0.523 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.592 2.083 1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.951 3.617 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.879 4.218 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.471 3.181 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.978 1.609 3.828 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.911 2.813 5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.702 0.791 5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.627 2.100 5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.693 0.933 4.385 1.00 0.00 H new ATOM 379 N MET A 27 11.271 3.487 -0.947 1.00 0.00 N ATOM 380 CA MET A 27 11.418 4.347 -2.154 1.00 0.00 C ATOM 381 C MET A 27 10.341 5.433 -2.157 1.00 0.00 C ATOM 382 O MET A 27 10.514 6.494 -2.724 1.00 0.00 O ATOM 383 CB MET A 27 11.232 3.399 -3.340 1.00 0.00 C ATOM 384 CG MET A 27 12.436 2.460 -3.439 1.00 0.00 C ATOM 385 SD MET A 27 11.877 0.808 -3.926 1.00 0.00 S ATOM 386 CE MET A 27 12.519 0.840 -5.618 1.00 0.00 C ATOM 0 H MET A 27 10.993 2.523 -1.132 1.00 0.00 H new ATOM 0 HA MET A 27 12.382 4.855 -2.189 1.00 0.00 H new ATOM 0 HB2 MET A 27 10.316 2.821 -3.217 1.00 0.00 H new ATOM 0 HB3 MET A 27 11.126 3.970 -4.262 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.150 2.843 -4.168 1.00 0.00 H new ATOM 0 HG3 MET A 27 12.953 2.412 -2.481 1.00 0.00 H new ATOM 0 HE1 MET A 27 12.282 -0.101 -6.115 1.00 0.00 H new ATOM 0 HE2 MET A 27 12.062 1.665 -6.165 1.00 0.00 H new ATOM 0 HE3 MET A 27 13.600 0.976 -5.594 1.00 0.00 H new ATOM 396 N LYS A 28 9.228 5.177 -1.522 1.00 0.00 N ATOM 397 CA LYS A 28 8.140 6.196 -1.483 1.00 0.00 C ATOM 398 C LYS A 28 8.330 7.119 -0.277 1.00 0.00 C ATOM 399 O LYS A 28 7.398 7.732 0.204 1.00 0.00 O ATOM 400 CB LYS A 28 6.847 5.390 -1.350 1.00 0.00 C ATOM 401 CG LYS A 28 6.691 4.473 -2.565 1.00 0.00 C ATOM 402 CD LYS A 28 5.424 4.852 -3.332 1.00 0.00 C ATOM 403 CE LYS A 28 4.509 3.631 -3.444 1.00 0.00 C ATOM 404 NZ LYS A 28 3.229 4.160 -3.993 1.00 0.00 N ATOM 0 H LYS A 28 9.026 4.307 -1.029 1.00 0.00 H new ATOM 0 HA LYS A 28 8.131 6.830 -2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.867 4.799 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.992 6.063 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.562 4.561 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.637 3.433 -2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.905 5.662 -2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.684 5.217 -4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.938 2.875 -4.101 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.358 3.160 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.548 3.381 -4.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.841 4.873 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.403 4.596 -4.921 1.00 0.00 H new ATOM 418 N LYS A 29 9.536 7.222 0.212 1.00 0.00 N ATOM 419 CA LYS A 29 9.796 8.106 1.385 1.00 0.00 C ATOM 420 C LYS A 29 9.089 7.565 2.631 1.00 0.00 C ATOM 421 O LYS A 29 8.871 8.279 3.590 1.00 0.00 O ATOM 422 CB LYS A 29 9.220 9.465 0.992 1.00 0.00 C ATOM 423 CG LYS A 29 9.974 10.571 1.731 1.00 0.00 C ATOM 424 CD LYS A 29 9.002 11.335 2.630 1.00 0.00 C ATOM 425 CE LYS A 29 8.308 12.428 1.815 1.00 0.00 C ATOM 426 NZ LYS A 29 6.881 12.374 2.236 1.00 0.00 N ATOM 0 H LYS A 29 10.354 6.732 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 29 10.857 8.165 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.304 9.610 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.159 9.507 1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.778 10.141 2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.437 11.251 1.016 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.262 10.652 3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.537 11.777 3.470 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.742 13.407 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.411 12.248 0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.305 12.945 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.550 11.388 2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.789 12.751 3.201 1.00 0.00 H new ATOM 440 N ALA A 30 8.729 6.311 2.626 1.00 0.00 N ATOM 441 CA ALA A 30 8.038 5.733 3.814 1.00 0.00 C ATOM 442 C ALA A 30 9.066 5.197 4.814 1.00 0.00 C ATOM 443 O ALA A 30 10.230 5.047 4.501 1.00 0.00 O ATOM 444 CB ALA A 30 7.180 4.594 3.262 1.00 0.00 C ATOM 0 H ALA A 30 8.883 5.663 1.853 1.00 0.00 H new ATOM 0 HA ALA A 30 7.437 6.473 4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.639 4.117 4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.468 4.992 2.539 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.821 3.859 2.774 1.00 0.00 H new ATOM 450 N SER A 31 8.645 4.909 6.014 1.00 0.00 N ATOM 451 CA SER A 31 9.598 4.383 7.033 1.00 0.00 C ATOM 452 C SER A 31 9.187 2.972 7.462 1.00 0.00 C ATOM 453 O SER A 31 10.006 2.178 7.881 1.00 0.00 O ATOM 454 CB SER A 31 9.496 5.352 8.209 1.00 0.00 C ATOM 455 OG SER A 31 8.136 5.462 8.608 1.00 0.00 O ATOM 0 H SER A 31 7.682 5.015 6.334 1.00 0.00 H new ATOM 0 HA SER A 31 10.616 4.314 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.104 4.998 9.041 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.884 6.330 7.924 1.00 0.00 H new ATOM 0 HG SER A 31 7.627 5.925 7.910 1.00 0.00 H new ATOM 461 N GLY A 32 7.925 2.654 7.363 1.00 0.00 N ATOM 462 CA GLY A 32 7.466 1.293 7.765 1.00 0.00 C ATOM 463 C GLY A 32 6.792 0.606 6.576 1.00 0.00 C ATOM 464 O GLY A 32 5.593 0.685 6.400 1.00 0.00 O ATOM 0 H GLY A 32 7.193 3.276 7.022 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.313 0.699 8.108 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.768 1.365 8.599 1.00 0.00 H new ATOM 468 N GLY A 33 7.554 -0.067 5.757 1.00 0.00 N ATOM 469 CA GLY A 33 6.954 -0.757 4.579 1.00 0.00 C ATOM 470 C GLY A 33 6.911 -2.264 4.835 1.00 0.00 C ATOM 471 O GLY A 33 7.931 -2.913 4.965 1.00 0.00 O ATOM 0 H GLY A 33 8.564 -0.169 5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.948 -0.380 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.540 -0.546 3.684 1.00 0.00 H new ATOM 475 N HIS A 34 5.737 -2.826 4.908 1.00 0.00 N ATOM 476 CA HIS A 34 5.624 -4.293 5.156 1.00 0.00 C ATOM 477 C HIS A 34 4.339 -4.839 4.527 1.00 0.00 C ATOM 478 O HIS A 34 3.525 -4.097 4.014 1.00 0.00 O ATOM 479 CB HIS A 34 5.578 -4.432 6.676 1.00 0.00 C ATOM 480 CG HIS A 34 4.430 -3.624 7.216 1.00 0.00 C ATOM 481 ND1 HIS A 34 4.507 -2.250 7.381 1.00 0.00 N ATOM 482 CD2 HIS A 34 3.171 -3.981 7.632 1.00 0.00 C ATOM 483 CE1 HIS A 34 3.327 -1.834 7.876 1.00 0.00 C ATOM 484 NE2 HIS A 34 2.477 -2.850 8.048 1.00 0.00 N ATOM 0 H HIS A 34 4.849 -2.334 4.807 1.00 0.00 H new ATOM 0 HA HIS A 34 6.452 -4.852 4.719 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.462 -5.480 6.953 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.516 -4.089 7.112 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.779 -4.987 7.636 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.095 -0.805 8.106 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.523 -2.806 8.407 1.00 0.00 H new ATOM 492 N CYS A 35 4.149 -6.130 4.563 1.00 0.00 N ATOM 493 CA CYS A 35 2.916 -6.721 3.966 1.00 0.00 C ATOM 494 C CYS A 35 1.942 -7.143 5.071 1.00 0.00 C ATOM 495 O CYS A 35 2.308 -7.823 6.009 1.00 0.00 O ATOM 496 CB CYS A 35 3.403 -7.940 3.177 1.00 0.00 C ATOM 497 SG CYS A 35 1.995 -8.999 2.756 1.00 0.00 S ATOM 0 H CYS A 35 4.794 -6.801 4.980 1.00 0.00 H new ATOM 0 HA CYS A 35 2.383 -6.013 3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.912 -7.617 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.128 -8.501 3.767 1.00 0.00 H new ATOM 502 N TYR A 36 0.704 -6.745 4.966 1.00 0.00 N ATOM 503 CA TYR A 36 -0.294 -7.122 6.008 1.00 0.00 C ATOM 504 C TYR A 36 -1.665 -7.355 5.363 1.00 0.00 C ATOM 505 O TYR A 36 -2.071 -6.638 4.470 1.00 0.00 O ATOM 506 CB TYR A 36 -0.338 -5.927 6.962 1.00 0.00 C ATOM 507 CG TYR A 36 -0.634 -6.407 8.363 1.00 0.00 C ATOM 508 CD1 TYR A 36 0.184 -7.374 8.959 1.00 0.00 C ATOM 509 CD2 TYR A 36 -1.725 -5.883 9.066 1.00 0.00 C ATOM 510 CE1 TYR A 36 -0.088 -7.817 10.259 1.00 0.00 C ATOM 511 CE2 TYR A 36 -1.998 -6.326 10.367 1.00 0.00 C ATOM 512 CZ TYR A 36 -1.179 -7.294 10.963 1.00 0.00 C ATOM 513 OH TYR A 36 -1.446 -7.731 12.244 1.00 0.00 O ATOM 0 H TYR A 36 0.340 -6.174 4.203 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.029 -8.044 6.526 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.615 -5.398 6.942 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.102 -5.220 6.640 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.025 -7.779 8.416 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.356 -5.137 8.606 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.544 -8.562 10.719 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.839 -5.921 10.910 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.237 -7.267 12.590 1.00 0.00 H new ATOM 523 N ALA A 37 -2.379 -8.356 5.804 1.00 0.00 N ATOM 524 CA ALA A 37 -3.720 -8.636 5.212 1.00 0.00 C ATOM 525 C ALA A 37 -3.592 -8.856 3.701 1.00 0.00 C ATOM 526 O ALA A 37 -4.430 -8.433 2.929 1.00 0.00 O ATOM 527 CB ALA A 37 -4.555 -7.389 5.506 1.00 0.00 C ATOM 0 H ALA A 37 -2.092 -8.992 6.548 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.176 -9.535 5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.558 -7.519 5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.616 -7.238 6.584 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.086 -6.520 5.044 1.00 0.00 H new ATOM 533 N MET A 38 -2.549 -9.518 3.276 1.00 0.00 N ATOM 534 CA MET A 38 -2.361 -9.771 1.817 1.00 0.00 C ATOM 535 C MET A 38 -2.278 -8.447 1.050 1.00 0.00 C ATOM 536 O MET A 38 -2.434 -8.407 -0.154 1.00 0.00 O ATOM 537 CB MET A 38 -3.596 -10.565 1.386 1.00 0.00 C ATOM 538 CG MET A 38 -3.284 -12.063 1.428 1.00 0.00 C ATOM 539 SD MET A 38 -3.117 -12.695 -0.260 1.00 0.00 S ATOM 540 CE MET A 38 -4.714 -13.543 -0.344 1.00 0.00 C ATOM 0 H MET A 38 -1.817 -9.896 3.878 1.00 0.00 H new ATOM 0 HA MET A 38 -1.437 -10.312 1.612 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.434 -10.339 2.045 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.895 -10.274 0.379 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.364 -12.238 1.985 1.00 0.00 H new ATOM 0 HG3 MET A 38 -4.079 -12.596 1.950 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.825 -14.014 -1.321 1.00 0.00 H new ATOM 0 HE2 MET A 38 -4.763 -14.305 0.434 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.517 -12.821 -0.196 1.00 0.00 H new ATOM 550 N SER A 39 -2.029 -7.364 1.735 1.00 0.00 N ATOM 551 CA SER A 39 -1.935 -6.048 1.037 1.00 0.00 C ATOM 552 C SER A 39 -0.671 -5.305 1.476 1.00 0.00 C ATOM 553 O SER A 39 -0.319 -5.294 2.640 1.00 0.00 O ATOM 554 CB SER A 39 -3.185 -5.280 1.465 1.00 0.00 C ATOM 555 OG SER A 39 -4.335 -5.921 0.930 1.00 0.00 O ATOM 0 H SER A 39 -1.887 -7.332 2.745 1.00 0.00 H new ATOM 0 HA SER A 39 -1.877 -6.159 -0.046 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.248 -5.242 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.132 -4.250 1.113 1.00 0.00 H new ATOM 0 HG SER A 39 -4.528 -6.731 1.447 1.00 0.00 H new ATOM 561 N CYS A 40 0.016 -4.683 0.556 1.00 0.00 N ATOM 562 CA CYS A 40 1.256 -3.943 0.929 1.00 0.00 C ATOM 563 C CYS A 40 0.898 -2.704 1.752 1.00 0.00 C ATOM 564 O CYS A 40 -0.209 -2.207 1.694 1.00 0.00 O ATOM 565 CB CYS A 40 1.897 -3.539 -0.400 1.00 0.00 C ATOM 566 SG CYS A 40 3.589 -2.963 -0.101 1.00 0.00 S ATOM 0 H CYS A 40 -0.227 -4.655 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 40 1.931 -4.546 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.905 -4.387 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.311 -2.752 -0.874 1.00 0.00 H new ATOM 571 N TYR A 41 1.825 -2.201 2.521 1.00 0.00 N ATOM 572 CA TYR A 41 1.532 -0.994 3.346 1.00 0.00 C ATOM 573 C TYR A 41 2.832 -0.283 3.726 1.00 0.00 C ATOM 574 O TYR A 41 3.823 -0.908 4.045 1.00 0.00 O ATOM 575 CB TYR A 41 0.833 -1.531 4.596 1.00 0.00 C ATOM 576 CG TYR A 41 0.435 -0.377 5.486 1.00 0.00 C ATOM 577 CD1 TYR A 41 1.377 0.201 6.345 1.00 0.00 C ATOM 578 CD2 TYR A 41 -0.875 0.113 5.453 1.00 0.00 C ATOM 579 CE1 TYR A 41 1.008 1.271 7.170 1.00 0.00 C ATOM 580 CE2 TYR A 41 -1.244 1.183 6.278 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.302 1.761 7.137 1.00 0.00 C ATOM 582 OH TYR A 41 -0.666 2.815 7.951 1.00 0.00 O ATOM 0 H TYR A 41 2.770 -2.572 2.614 1.00 0.00 H new ATOM 0 HA TYR A 41 0.918 -0.269 2.812 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.048 -2.107 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.497 -2.207 5.135 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.388 -0.178 6.372 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.602 -0.334 4.791 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.735 1.718 7.832 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.255 1.562 6.251 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.610 3.032 7.803 1.00 0.00 H new ATOM 592 N CYS A 42 2.833 1.022 3.699 1.00 0.00 N ATOM 593 CA CYS A 42 4.067 1.776 4.064 1.00 0.00 C ATOM 594 C CYS A 42 3.740 2.832 5.124 1.00 0.00 C ATOM 595 O CYS A 42 2.681 3.434 5.112 1.00 0.00 O ATOM 596 CB CYS A 42 4.535 2.444 2.768 1.00 0.00 C ATOM 597 SG CYS A 42 4.478 1.249 1.407 1.00 0.00 S ATOM 0 H CYS A 42 2.033 1.599 3.440 1.00 0.00 H new ATOM 0 HA CYS A 42 4.837 1.127 4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.900 3.300 2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.550 2.823 2.889 1.00 0.00 H new ATOM 602 N GLU A 43 4.639 3.060 6.043 1.00 0.00 N ATOM 603 CA GLU A 43 4.383 4.075 7.105 1.00 0.00 C ATOM 604 C GLU A 43 5.170 5.355 6.815 1.00 0.00 C ATOM 605 O GLU A 43 6.356 5.435 7.069 1.00 0.00 O ATOM 606 CB GLU A 43 4.877 3.427 8.399 1.00 0.00 C ATOM 607 CG GLU A 43 4.125 4.021 9.591 1.00 0.00 C ATOM 608 CD GLU A 43 4.828 5.298 10.056 1.00 0.00 C ATOM 609 OE1 GLU A 43 5.677 5.782 9.326 1.00 0.00 O ATOM 610 OE2 GLU A 43 4.505 5.771 11.134 1.00 0.00 O ATOM 0 H GLU A 43 5.540 2.587 6.104 1.00 0.00 H new ATOM 0 HA GLU A 43 3.331 4.354 7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.722 2.349 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.948 3.591 8.514 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.095 4.242 9.311 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.085 3.298 10.406 1.00 0.00 H new ATOM 617 N GLY A 44 4.521 6.358 6.290 1.00 0.00 N ATOM 618 CA GLY A 44 5.235 7.631 5.990 1.00 0.00 C ATOM 619 C GLY A 44 5.158 7.930 4.491 1.00 0.00 C ATOM 620 O GLY A 44 5.961 8.669 3.956 1.00 0.00 O ATOM 0 H GLY A 44 3.528 6.351 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.791 8.450 6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.277 7.556 6.302 1.00 0.00 H new ATOM 624 N LEU A 45 4.198 7.367 3.808 1.00 0.00 N ATOM 625 CA LEU A 45 4.078 7.629 2.345 1.00 0.00 C ATOM 626 C LEU A 45 4.008 9.134 2.089 1.00 0.00 C ATOM 627 O LEU A 45 3.818 9.913 3.002 1.00 0.00 O ATOM 628 CB LEU A 45 2.774 6.955 1.919 1.00 0.00 C ATOM 629 CG LEU A 45 3.055 5.506 1.517 1.00 0.00 C ATOM 630 CD1 LEU A 45 1.793 4.668 1.720 1.00 0.00 C ATOM 631 CD2 LEU A 45 3.466 5.457 0.043 1.00 0.00 C ATOM 0 H LEU A 45 3.494 6.740 4.198 1.00 0.00 H new ATOM 0 HA LEU A 45 4.932 7.245 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.054 6.983 2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.329 7.495 1.083 1.00 0.00 H new ATOM 0 HG LEU A 45 3.860 5.107 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.992 3.635 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.497 4.703 2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.988 5.067 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.667 4.425 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.660 5.855 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.365 6.056 -0.104 1.00 0.00 H new ATOM 643 N PRO A 46 4.169 9.494 0.847 1.00 0.00 N ATOM 644 CA PRO A 46 4.127 10.923 0.459 1.00 0.00 C ATOM 645 C PRO A 46 2.690 11.450 0.499 1.00 0.00 C ATOM 646 O PRO A 46 1.750 10.744 0.194 1.00 0.00 O ATOM 647 CB PRO A 46 4.666 10.922 -0.966 1.00 0.00 C ATOM 648 CG PRO A 46 4.395 9.545 -1.486 1.00 0.00 C ATOM 649 CD PRO A 46 4.402 8.613 -0.302 1.00 0.00 C ATOM 0 HA PRO A 46 4.702 11.564 1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 46 4.170 11.678 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.732 11.147 -0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.433 9.509 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 46 5.154 9.251 -2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.624 7.854 -0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.352 8.086 -0.215 1.00 0.00 H new ATOM 657 N GLU A 47 2.515 12.689 0.871 1.00 0.00 N ATOM 658 CA GLU A 47 1.143 13.266 0.932 1.00 0.00 C ATOM 659 C GLU A 47 0.471 13.188 -0.443 1.00 0.00 C ATOM 660 O GLU A 47 -0.732 13.305 -0.565 1.00 0.00 O ATOM 661 CB GLU A 47 1.355 14.724 1.345 1.00 0.00 C ATOM 662 CG GLU A 47 0.010 15.451 1.372 1.00 0.00 C ATOM 663 CD GLU A 47 -0.503 15.522 2.811 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.620 14.478 3.430 1.00 0.00 O ATOM 665 OE2 GLU A 47 -0.772 16.621 3.270 1.00 0.00 O ATOM 0 H GLU A 47 3.265 13.327 1.136 1.00 0.00 H new ATOM 0 HA GLU A 47 0.497 12.730 1.627 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.824 14.769 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.032 15.216 0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.119 16.456 0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.711 14.928 0.743 1.00 0.00 H new ATOM 672 N ASN A 48 1.239 12.994 -1.481 1.00 0.00 N ATOM 673 CA ASN A 48 0.641 12.916 -2.845 1.00 0.00 C ATOM 674 C ASN A 48 0.553 11.461 -3.316 1.00 0.00 C ATOM 675 O ASN A 48 0.416 11.190 -4.493 1.00 0.00 O ATOM 676 CB ASN A 48 1.598 13.706 -3.739 1.00 0.00 C ATOM 677 CG ASN A 48 2.918 12.943 -3.874 1.00 0.00 C ATOM 678 OD1 ASN A 48 3.074 11.873 -3.322 1.00 0.00 O ATOM 679 ND2 ASN A 48 3.882 13.449 -4.592 1.00 0.00 N ATOM 0 H ASN A 48 2.253 12.886 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 48 -0.373 13.315 -2.869 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.152 13.859 -4.722 1.00 0.00 H new ATOM 0 HB3 ASN A 48 1.778 14.693 -3.314 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.764 12.946 -4.689 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.754 14.348 -5.057 1.00 0.00 H new ATOM 686 N ALA A 49 0.632 10.521 -2.413 1.00 0.00 N ATOM 687 CA ALA A 49 0.553 9.091 -2.826 1.00 0.00 C ATOM 688 C ALA A 49 -0.906 8.642 -2.897 1.00 0.00 C ATOM 689 O ALA A 49 -1.776 9.220 -2.277 1.00 0.00 O ATOM 690 CB ALA A 49 1.296 8.317 -1.737 1.00 0.00 C ATOM 0 H ALA A 49 0.747 10.680 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 49 0.988 8.925 -3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.280 7.253 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.329 8.662 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.809 8.483 -0.776 1.00 0.00 H new ATOM 696 N LYS A 50 -1.180 7.610 -3.645 1.00 0.00 N ATOM 697 CA LYS A 50 -2.583 7.119 -3.752 1.00 0.00 C ATOM 698 C LYS A 50 -2.755 5.854 -2.911 1.00 0.00 C ATOM 699 O LYS A 50 -2.293 4.789 -3.272 1.00 0.00 O ATOM 700 CB LYS A 50 -2.785 6.811 -5.235 1.00 0.00 C ATOM 701 CG LYS A 50 -4.281 6.802 -5.554 1.00 0.00 C ATOM 702 CD LYS A 50 -4.728 8.213 -5.940 1.00 0.00 C ATOM 703 CE LYS A 50 -5.650 8.141 -7.159 1.00 0.00 C ATOM 704 NZ LYS A 50 -4.991 8.995 -8.185 1.00 0.00 N ATOM 0 H LYS A 50 -0.494 7.085 -4.187 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.308 7.847 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.277 7.558 -5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -2.344 5.845 -5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.486 6.108 -6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.846 6.454 -4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.248 8.682 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.860 8.833 -6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.762 7.115 -7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.649 8.507 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.563 8.998 -9.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.904 9.967 -7.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.045 8.618 -8.395 1.00 0.00 H new ATOM 718 N VAL A 51 -3.409 5.962 -1.787 1.00 0.00 N ATOM 719 CA VAL A 51 -3.600 4.763 -0.924 1.00 0.00 C ATOM 720 C VAL A 51 -5.049 4.670 -0.444 1.00 0.00 C ATOM 721 O VAL A 51 -5.822 5.598 -0.579 1.00 0.00 O ATOM 722 CB VAL A 51 -2.664 4.978 0.263 1.00 0.00 C ATOM 723 CG1 VAL A 51 -1.212 4.944 -0.213 1.00 0.00 C ATOM 724 CG2 VAL A 51 -2.957 6.338 0.900 1.00 0.00 C ATOM 0 H VAL A 51 -3.818 6.826 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.384 3.838 -1.459 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.823 4.187 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.547 5.098 0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.001 3.976 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.051 5.733 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.290 6.494 1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.799 7.126 0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.991 6.364 1.243 1.00 0.00 H new ATOM 734 N SER A 52 -5.418 3.555 0.123 1.00 0.00 N ATOM 735 CA SER A 52 -6.812 3.396 0.622 1.00 0.00 C ATOM 736 C SER A 52 -6.912 3.911 2.060 1.00 0.00 C ATOM 737 O SER A 52 -6.153 3.519 2.924 1.00 0.00 O ATOM 738 CB SER A 52 -7.083 1.893 0.567 1.00 0.00 C ATOM 739 OG SER A 52 -8.288 1.605 1.265 1.00 0.00 O ATOM 0 H SER A 52 -4.813 2.746 0.262 1.00 0.00 H new ATOM 0 HA SER A 52 -7.534 3.959 0.030 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.162 1.564 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.252 1.346 1.012 1.00 0.00 H new ATOM 0 HG SER A 52 -8.464 0.642 1.230 1.00 0.00 H new