USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 273 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -52:sc= 0.413 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 101:sc= -0.583 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.851 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0343 (180deg=-0.243) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -148:sc= -0.845 (180deg=-2.28!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00718) USER MOD Single : A 35 THR OG1 : rot -46:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.851 -27.143 -0.514 1.00 0.00 N ATOM 2 CA GLY A 1 -15.873 -26.910 0.532 1.00 0.00 C ATOM 3 C GLY A 1 -14.721 -26.042 0.066 1.00 0.00 C ATOM 4 O GLY A 1 -14.405 -25.031 0.692 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.618 -27.741 -0.145 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.243 -26.234 -0.831 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.394 -27.622 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.361 -26.434 1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.485 -27.867 0.882 1.00 0.00 H new ATOM 8 N SER A 2 -14.092 -26.437 -1.036 1.00 0.00 N ATOM 9 CA SER A 2 -12.965 -25.690 -1.583 1.00 0.00 C ATOM 10 C SER A 2 -13.210 -24.187 -1.484 1.00 0.00 C ATOM 11 O SER A 2 -12.404 -23.452 -0.914 1.00 0.00 O ATOM 12 CB SER A 2 -12.724 -26.083 -3.041 1.00 0.00 C ATOM 13 OG SER A 2 -11.444 -25.661 -3.479 1.00 0.00 O ATOM 0 H SER A 2 -14.344 -27.270 -1.568 1.00 0.00 H new ATOM 0 HA SER A 2 -12.080 -25.936 -0.997 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.810 -27.164 -3.148 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.493 -25.638 -3.673 1.00 0.00 H new ATOM 0 HG SER A 2 -11.314 -25.926 -4.414 1.00 0.00 H new ATOM 19 N SER A 3 -14.329 -23.738 -2.043 1.00 0.00 N ATOM 20 CA SER A 3 -14.680 -22.323 -2.022 1.00 0.00 C ATOM 21 C SER A 3 -14.480 -21.734 -0.629 1.00 0.00 C ATOM 22 O SER A 3 -14.852 -22.342 0.374 1.00 0.00 O ATOM 23 CB SER A 3 -16.131 -22.129 -2.466 1.00 0.00 C ATOM 24 OG SER A 3 -17.014 -22.908 -1.677 1.00 0.00 O ATOM 0 H SER A 3 -15.008 -24.334 -2.516 1.00 0.00 H new ATOM 0 HA SER A 3 -14.022 -21.801 -2.716 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.401 -21.076 -2.387 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.234 -22.407 -3.515 1.00 0.00 H new ATOM 0 HG SER A 3 -17.935 -22.765 -1.979 1.00 0.00 H new ATOM 30 N GLY A 4 -13.887 -20.545 -0.575 1.00 0.00 N ATOM 31 CA GLY A 4 -13.646 -19.893 0.699 1.00 0.00 C ATOM 32 C GLY A 4 -12.486 -18.920 0.641 1.00 0.00 C ATOM 33 O GLY A 4 -11.328 -19.328 0.548 1.00 0.00 O ATOM 0 H GLY A 4 -13.569 -20.022 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.546 -19.362 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.445 -20.649 1.458 1.00 0.00 H new ATOM 37 N SER A 5 -12.796 -17.628 0.695 1.00 0.00 N ATOM 38 CA SER A 5 -11.770 -16.593 0.643 1.00 0.00 C ATOM 39 C SER A 5 -10.990 -16.666 -0.666 1.00 0.00 C ATOM 40 O SER A 5 -9.763 -16.573 -0.677 1.00 0.00 O ATOM 41 CB SER A 5 -10.812 -16.734 1.828 1.00 0.00 C ATOM 42 OG SER A 5 -9.918 -15.637 1.895 1.00 0.00 O ATOM 0 H SER A 5 -13.749 -17.273 0.775 1.00 0.00 H new ATOM 0 HA SER A 5 -12.265 -15.623 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.382 -16.799 2.755 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.248 -17.662 1.735 1.00 0.00 H new ATOM 0 HG SER A 5 -9.479 -15.519 1.027 1.00 0.00 H new ATOM 48 N SER A 6 -11.713 -16.833 -1.769 1.00 0.00 N ATOM 49 CA SER A 6 -11.090 -16.923 -3.085 1.00 0.00 C ATOM 50 C SER A 6 -10.938 -15.539 -3.709 1.00 0.00 C ATOM 51 O SER A 6 -11.833 -15.056 -4.402 1.00 0.00 O ATOM 52 CB SER A 6 -11.919 -17.821 -4.004 1.00 0.00 C ATOM 53 OG SER A 6 -11.128 -18.337 -5.061 1.00 0.00 O ATOM 0 H SER A 6 -12.730 -16.909 -1.778 1.00 0.00 H new ATOM 0 HA SER A 6 -10.098 -17.358 -2.962 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.343 -18.643 -3.428 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.755 -17.254 -4.414 1.00 0.00 H new ATOM 0 HG SER A 6 -11.680 -18.909 -5.634 1.00 0.00 H new ATOM 59 N GLY A 7 -9.797 -14.905 -3.457 1.00 0.00 N ATOM 60 CA GLY A 7 -9.547 -13.583 -4.001 1.00 0.00 C ATOM 61 C GLY A 7 -8.088 -13.184 -3.910 1.00 0.00 C ATOM 62 O GLY A 7 -7.443 -13.396 -2.882 1.00 0.00 O ATOM 0 H GLY A 7 -9.041 -15.283 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.863 -13.557 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.154 -12.853 -3.466 1.00 0.00 H new ATOM 66 N ILE A 8 -7.565 -12.608 -4.987 1.00 0.00 N ATOM 67 CA ILE A 8 -6.172 -12.180 -5.023 1.00 0.00 C ATOM 68 C ILE A 8 -6.010 -10.783 -4.433 1.00 0.00 C ATOM 69 O ILE A 8 -6.643 -9.829 -4.887 1.00 0.00 O ATOM 70 CB ILE A 8 -5.619 -12.185 -6.461 1.00 0.00 C ATOM 71 CG1 ILE A 8 -5.766 -13.576 -7.082 1.00 0.00 C ATOM 72 CG2 ILE A 8 -4.162 -11.746 -6.469 1.00 0.00 C ATOM 73 CD1 ILE A 8 -4.891 -14.624 -6.430 1.00 0.00 C ATOM 0 H ILE A 8 -8.085 -12.427 -5.846 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.607 -12.893 -4.422 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.194 -11.478 -7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.808 -13.889 -7.011 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.522 -13.519 -8.143 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.785 -11.755 -7.492 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.083 -10.738 -6.062 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.572 -12.431 -5.859 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.047 -15.585 -6.921 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.844 -14.334 -6.524 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.150 -14.709 -5.375 1.00 0.00 H new ATOM 85 N LEU A 9 -5.158 -10.670 -3.421 1.00 0.00 N ATOM 86 CA LEU A 9 -4.910 -9.388 -2.769 1.00 0.00 C ATOM 87 C LEU A 9 -3.834 -8.600 -3.509 1.00 0.00 C ATOM 88 O LEU A 9 -3.010 -9.172 -4.223 1.00 0.00 O ATOM 89 CB LEU A 9 -4.489 -9.606 -1.315 1.00 0.00 C ATOM 90 CG LEU A 9 -5.502 -10.327 -0.424 1.00 0.00 C ATOM 91 CD1 LEU A 9 -4.876 -10.681 0.917 1.00 0.00 C ATOM 92 CD2 LEU A 9 -6.743 -9.470 -0.226 1.00 0.00 C ATOM 0 H LEU A 9 -4.627 -11.450 -3.034 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.835 -8.812 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.559 -10.175 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.271 -8.635 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.799 -11.252 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.611 -11.193 1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.018 -11.334 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.550 -9.770 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.453 -9.999 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.463 -8.528 0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.204 -9.268 -1.193 1.00 0.00 H new ATOM 104 N LEU A 10 -3.847 -7.283 -3.332 1.00 0.00 N ATOM 105 CA LEU A 10 -2.871 -6.415 -3.982 1.00 0.00 C ATOM 106 C LEU A 10 -1.593 -6.319 -3.155 1.00 0.00 C ATOM 107 O LEU A 10 -1.568 -5.681 -2.101 1.00 0.00 O ATOM 108 CB LEU A 10 -3.461 -5.020 -4.193 1.00 0.00 C ATOM 109 CG LEU A 10 -4.646 -4.931 -5.155 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.221 -3.523 -5.166 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.227 -5.349 -6.557 1.00 0.00 C ATOM 0 H LEU A 10 -4.522 -6.793 -2.744 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.624 -6.849 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.775 -4.630 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.671 -4.365 -4.560 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.421 -5.615 -4.810 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.063 -3.479 -5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.559 -3.260 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.453 -2.819 -5.486 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.083 -5.280 -7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.434 -4.691 -6.911 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.864 -6.377 -6.537 1.00 0.00 H new ATOM 123 N LYS A 11 -0.531 -6.954 -3.640 1.00 0.00 N ATOM 124 CA LYS A 11 0.753 -6.938 -2.948 1.00 0.00 C ATOM 125 C LYS A 11 1.532 -5.669 -3.278 1.00 0.00 C ATOM 126 O LYS A 11 1.711 -5.324 -4.446 1.00 0.00 O ATOM 127 CB LYS A 11 1.577 -8.169 -3.331 1.00 0.00 C ATOM 128 CG LYS A 11 1.300 -9.382 -2.459 1.00 0.00 C ATOM 129 CD LYS A 11 2.331 -10.475 -2.681 1.00 0.00 C ATOM 130 CE LYS A 11 1.915 -11.777 -2.013 1.00 0.00 C ATOM 131 NZ LYS A 11 1.966 -11.680 -0.528 1.00 0.00 N ATOM 0 H LYS A 11 -0.534 -7.486 -4.510 1.00 0.00 H new ATOM 0 HA LYS A 11 0.560 -6.957 -1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.371 -8.425 -4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.636 -7.921 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.303 -9.086 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.305 -9.769 -2.678 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.464 -10.640 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.295 -10.154 -2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.904 -12.038 -2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.570 -12.582 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.676 -12.587 -0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.936 -11.456 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.322 -10.929 -0.207 1.00 0.00 H new ATOM 145 N CYS A 12 1.995 -4.979 -2.241 1.00 0.00 N ATOM 146 CA CYS A 12 2.757 -3.748 -2.419 1.00 0.00 C ATOM 147 C CYS A 12 3.962 -3.982 -3.326 1.00 0.00 C ATOM 148 O CYS A 12 4.690 -4.965 -3.191 1.00 0.00 O ATOM 149 CB CYS A 12 3.220 -3.209 -1.065 1.00 0.00 C ATOM 150 SG CYS A 12 4.123 -1.630 -1.162 1.00 0.00 S ATOM 0 H CYS A 12 1.856 -5.251 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 12 2.106 -3.012 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.350 -3.079 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.860 -3.952 -0.590 1.00 0.00 H new ATOM 155 N PRO A 13 4.180 -3.056 -4.271 1.00 0.00 N ATOM 156 CA PRO A 13 5.296 -3.137 -5.217 1.00 0.00 C ATOM 157 C PRO A 13 6.645 -2.907 -4.544 1.00 0.00 C ATOM 158 O PRO A 13 7.687 -3.308 -5.063 1.00 0.00 O ATOM 159 CB PRO A 13 4.999 -2.015 -6.215 1.00 0.00 C ATOM 160 CG PRO A 13 4.169 -1.041 -5.453 1.00 0.00 C ATOM 161 CD PRO A 13 3.352 -1.857 -4.489 1.00 0.00 C ATOM 0 HA PRO A 13 5.371 -4.124 -5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.918 -1.554 -6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.466 -2.392 -7.088 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.796 -0.324 -4.923 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.526 -0.469 -6.122 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.172 -1.318 -3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.377 -2.112 -4.904 1.00 0.00 H new ATOM 169 N THR A 14 6.619 -2.260 -3.383 1.00 0.00 N ATOM 170 CA THR A 14 7.839 -1.976 -2.639 1.00 0.00 C ATOM 171 C THR A 14 8.567 -3.262 -2.264 1.00 0.00 C ATOM 172 O THR A 14 8.054 -4.075 -1.495 1.00 0.00 O ATOM 173 CB THR A 14 7.542 -1.176 -1.356 1.00 0.00 C ATOM 174 OG1 THR A 14 6.719 -0.045 -1.664 1.00 0.00 O ATOM 175 CG2 THR A 14 8.832 -0.706 -0.700 1.00 0.00 C ATOM 0 H THR A 14 5.766 -1.923 -2.938 1.00 0.00 H new ATOM 0 HA THR A 14 8.475 -1.379 -3.292 1.00 0.00 H new ATOM 0 HB THR A 14 7.016 -1.830 -0.660 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.789 -0.242 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.597 -0.144 0.204 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.444 -1.570 -0.441 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.381 -0.067 -1.392 1.00 0.00 H new ATOM 183 N ASP A 15 9.763 -3.440 -2.812 1.00 0.00 N ATOM 184 CA ASP A 15 10.563 -4.628 -2.534 1.00 0.00 C ATOM 185 C ASP A 15 10.608 -4.913 -1.036 1.00 0.00 C ATOM 186 O ASP A 15 10.731 -3.998 -0.223 1.00 0.00 O ATOM 187 CB ASP A 15 11.982 -4.452 -3.076 1.00 0.00 C ATOM 188 CG ASP A 15 12.025 -4.430 -4.591 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.010 -4.044 -5.207 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.073 -4.799 -5.161 1.00 0.00 O ATOM 0 H ASP A 15 10.201 -2.777 -3.452 1.00 0.00 H new ATOM 0 HA ASP A 15 10.095 -5.477 -3.033 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.402 -3.523 -2.690 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.611 -5.263 -2.709 1.00 0.00 H new ATOM 195 N GLY A 16 10.508 -6.190 -0.679 1.00 0.00 N ATOM 196 CA GLY A 16 10.538 -6.573 0.721 1.00 0.00 C ATOM 197 C GLY A 16 9.200 -6.377 1.405 1.00 0.00 C ATOM 198 O GLY A 16 8.724 -7.259 2.120 1.00 0.00 O ATOM 0 H GLY A 16 10.407 -6.966 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.834 -7.619 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.297 -5.986 1.239 1.00 0.00 H new ATOM 202 N CYS A 17 8.591 -5.216 1.188 1.00 0.00 N ATOM 203 CA CYS A 17 7.301 -4.904 1.790 1.00 0.00 C ATOM 204 C CYS A 17 6.316 -6.053 1.593 1.00 0.00 C ATOM 205 O CYS A 17 6.028 -6.449 0.463 1.00 0.00 O ATOM 206 CB CYS A 17 6.730 -3.619 1.187 1.00 0.00 C ATOM 207 SG CYS A 17 5.548 -2.752 2.268 1.00 0.00 S ATOM 0 H CYS A 17 8.971 -4.475 0.599 1.00 0.00 H new ATOM 0 HA CYS A 17 7.453 -4.759 2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.553 -2.944 0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.236 -3.860 0.246 1.00 0.00 H new ATOM 212 N ASP A 18 5.805 -6.583 2.698 1.00 0.00 N ATOM 213 CA ASP A 18 4.851 -7.685 2.647 1.00 0.00 C ATOM 214 C ASP A 18 3.445 -7.203 2.987 1.00 0.00 C ATOM 215 O ASP A 18 2.704 -7.876 3.704 1.00 0.00 O ATOM 216 CB ASP A 18 5.271 -8.795 3.612 1.00 0.00 C ATOM 217 CG ASP A 18 5.286 -8.332 5.056 1.00 0.00 C ATOM 218 OD1 ASP A 18 4.475 -7.449 5.404 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.110 -8.852 5.837 1.00 0.00 O ATOM 0 H ASP A 18 6.035 -6.268 3.640 1.00 0.00 H new ATOM 0 HA ASP A 18 4.844 -8.080 1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.588 -9.638 3.511 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.263 -9.154 3.338 1.00 0.00 H new ATOM 224 N TYR A 19 3.084 -6.035 2.468 1.00 0.00 N ATOM 225 CA TYR A 19 1.767 -5.461 2.719 1.00 0.00 C ATOM 226 C TYR A 19 0.810 -5.769 1.571 1.00 0.00 C ATOM 227 O TYR A 19 1.113 -5.503 0.408 1.00 0.00 O ATOM 228 CB TYR A 19 1.876 -3.948 2.915 1.00 0.00 C ATOM 229 CG TYR A 19 0.537 -3.249 2.990 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.111 -2.822 1.838 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.080 -3.017 4.214 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.334 -2.183 1.902 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.303 -2.380 4.287 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.926 -1.964 3.129 1.00 0.00 C ATOM 235 OH TYR A 19 -3.145 -1.329 3.196 1.00 0.00 O ATOM 0 H TYR A 19 3.685 -5.467 1.871 1.00 0.00 H new ATOM 0 HA TYR A 19 1.370 -5.911 3.629 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.433 -3.748 3.831 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.452 -3.524 2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.349 -2.992 0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.405 -3.340 5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.824 -1.857 0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.769 -2.208 5.246 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.424 -1.254 4.133 1.00 0.00 H new ATOM 245 N SER A 20 -0.346 -6.331 1.908 1.00 0.00 N ATOM 246 CA SER A 20 -1.347 -6.679 0.906 1.00 0.00 C ATOM 247 C SER A 20 -2.736 -6.224 1.345 1.00 0.00 C ATOM 248 O SER A 20 -3.022 -6.127 2.539 1.00 0.00 O ATOM 249 CB SER A 20 -1.348 -8.188 0.658 1.00 0.00 C ATOM 250 OG SER A 20 -1.419 -8.906 1.877 1.00 0.00 O ATOM 0 H SER A 20 -0.613 -6.555 2.867 1.00 0.00 H new ATOM 0 HA SER A 20 -1.091 -6.166 -0.021 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.195 -8.455 0.026 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.445 -8.471 0.118 1.00 0.00 H new ATOM 0 HG SER A 20 -1.420 -9.868 1.690 1.00 0.00 H new ATOM 256 N THR A 21 -3.596 -5.945 0.371 1.00 0.00 N ATOM 257 CA THR A 21 -4.954 -5.499 0.654 1.00 0.00 C ATOM 258 C THR A 21 -5.876 -5.753 -0.533 1.00 0.00 C ATOM 259 O THR A 21 -5.490 -5.601 -1.693 1.00 0.00 O ATOM 260 CB THR A 21 -4.991 -4.000 1.007 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.340 -3.588 1.253 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.397 -3.165 -0.117 1.00 0.00 C ATOM 0 H THR A 21 -3.376 -6.020 -0.622 1.00 0.00 H new ATOM 0 HA THR A 21 -5.303 -6.075 1.511 1.00 0.00 H new ATOM 0 HB THR A 21 -4.395 -3.846 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.355 -2.634 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.434 -2.110 0.155 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.361 -3.461 -0.282 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.970 -3.325 -1.031 1.00 0.00 H new ATOM 270 N PRO A 22 -7.124 -6.148 -0.241 1.00 0.00 N ATOM 271 CA PRO A 22 -8.126 -6.430 -1.272 1.00 0.00 C ATOM 272 C PRO A 22 -8.590 -5.167 -1.991 1.00 0.00 C ATOM 273 O PRO A 22 -9.092 -5.229 -3.113 1.00 0.00 O ATOM 274 CB PRO A 22 -9.282 -7.051 -0.483 1.00 0.00 C ATOM 275 CG PRO A 22 -9.130 -6.512 0.897 1.00 0.00 C ATOM 276 CD PRO A 22 -7.652 -6.350 1.118 1.00 0.00 C ATOM 0 HA PRO A 22 -7.732 -7.075 -2.057 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.246 -6.777 -0.911 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.227 -8.140 -0.491 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.647 -5.558 1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.562 -7.192 1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.433 -5.500 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.218 -7.231 1.591 1.00 0.00 H new ATOM 284 N ASP A 23 -8.417 -4.024 -1.338 1.00 0.00 N ATOM 285 CA ASP A 23 -8.816 -2.745 -1.916 1.00 0.00 C ATOM 286 C ASP A 23 -7.680 -2.141 -2.735 1.00 0.00 C ATOM 287 O ASP A 23 -6.505 -2.335 -2.424 1.00 0.00 O ATOM 288 CB ASP A 23 -9.240 -1.773 -0.813 1.00 0.00 C ATOM 289 CG ASP A 23 -10.290 -0.787 -1.284 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.020 -1.110 -2.244 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.383 0.309 -0.692 1.00 0.00 O ATOM 0 H ASP A 23 -8.003 -3.956 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.663 -2.922 -2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.629 -2.337 0.035 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.366 -1.227 -0.458 1.00 0.00 H new ATOM 296 N LYS A 24 -8.039 -1.409 -3.784 1.00 0.00 N ATOM 297 CA LYS A 24 -7.051 -0.775 -4.649 1.00 0.00 C ATOM 298 C LYS A 24 -6.738 0.640 -4.172 1.00 0.00 C ATOM 299 O LYS A 24 -5.700 1.206 -4.515 1.00 0.00 O ATOM 300 CB LYS A 24 -7.556 -0.738 -6.093 1.00 0.00 C ATOM 301 CG LYS A 24 -8.988 -0.250 -6.224 1.00 0.00 C ATOM 302 CD LYS A 24 -9.978 -1.401 -6.163 1.00 0.00 C ATOM 303 CE LYS A 24 -10.269 -1.960 -7.547 1.00 0.00 C ATOM 304 NZ LYS A 24 -11.076 -1.015 -8.368 1.00 0.00 N ATOM 0 H LYS A 24 -9.007 -1.240 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.135 -1.365 -4.606 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.905 -0.090 -6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.481 -1.738 -6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.205 0.461 -5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.107 0.283 -7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.580 -2.191 -5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.906 -1.060 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.330 -2.174 -8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.803 -2.906 -7.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.549 -1.537 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.791 -0.557 -7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.452 -0.291 -8.777 1.00 0.00 H new ATOM 318 N TYR A 25 -7.642 1.205 -3.380 1.00 0.00 N ATOM 319 CA TYR A 25 -7.462 2.555 -2.857 1.00 0.00 C ATOM 320 C TYR A 25 -6.642 2.536 -1.571 1.00 0.00 C ATOM 321 O TYR A 25 -5.813 3.416 -1.336 1.00 0.00 O ATOM 322 CB TYR A 25 -8.821 3.209 -2.599 1.00 0.00 C ATOM 323 CG TYR A 25 -9.676 3.339 -3.839 1.00 0.00 C ATOM 324 CD1 TYR A 25 -10.320 2.233 -4.381 1.00 0.00 C ATOM 325 CD2 TYR A 25 -9.839 4.566 -4.469 1.00 0.00 C ATOM 326 CE1 TYR A 25 -11.102 2.347 -5.514 1.00 0.00 C ATOM 327 CE2 TYR A 25 -10.620 4.689 -5.602 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.249 3.577 -6.121 1.00 0.00 C ATOM 329 OH TYR A 25 -12.027 3.695 -7.250 1.00 0.00 O ATOM 0 H TYR A 25 -8.506 0.750 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.921 3.138 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.361 2.623 -1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.663 4.199 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.207 1.268 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.347 5.439 -4.066 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.596 1.478 -5.922 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.737 5.651 -6.079 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.027 4.627 -7.552 1.00 0.00 H new ATOM 339 N LYS A 26 -6.878 1.526 -0.741 1.00 0.00 N ATOM 340 CA LYS A 26 -6.160 1.389 0.521 1.00 0.00 C ATOM 341 C LYS A 26 -4.662 1.232 0.281 1.00 0.00 C ATOM 342 O LYS A 26 -3.844 1.772 1.027 1.00 0.00 O ATOM 343 CB LYS A 26 -6.691 0.186 1.304 1.00 0.00 C ATOM 344 CG LYS A 26 -8.024 0.443 1.985 1.00 0.00 C ATOM 345 CD LYS A 26 -8.278 -0.550 3.107 1.00 0.00 C ATOM 346 CE LYS A 26 -7.613 -0.110 4.402 1.00 0.00 C ATOM 347 NZ LYS A 26 -6.170 -0.478 4.437 1.00 0.00 N ATOM 0 H LYS A 26 -7.561 0.790 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.323 2.296 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.797 -0.660 0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.957 -0.099 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.040 1.457 2.385 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.827 0.377 1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.351 -0.655 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.901 -1.531 2.818 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.715 0.969 4.514 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.125 -0.569 5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.886 -0.678 5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.013 -1.323 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.602 0.310 4.066 1.00 0.00 H new ATOM 361 N LEU A 27 -4.309 0.492 -0.764 1.00 0.00 N ATOM 362 CA LEU A 27 -2.908 0.266 -1.103 1.00 0.00 C ATOM 363 C LEU A 27 -2.220 1.576 -1.474 1.00 0.00 C ATOM 364 O LEU A 27 -1.141 1.885 -0.970 1.00 0.00 O ATOM 365 CB LEU A 27 -2.798 -0.728 -2.260 1.00 0.00 C ATOM 366 CG LEU A 27 -1.379 -1.101 -2.691 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.681 -1.898 -1.600 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.406 -1.887 -3.994 1.00 0.00 C ATOM 0 H LEU A 27 -4.973 0.038 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.409 -0.149 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.323 -1.641 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.320 -0.312 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.817 -0.182 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.327 -2.154 -1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.628 -1.300 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.241 -2.812 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.387 -2.144 -4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.985 -2.800 -3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.865 -1.281 -4.775 1.00 0.00 H new ATOM 380 N GLN A 28 -2.852 2.341 -2.358 1.00 0.00 N ATOM 381 CA GLN A 28 -2.301 3.618 -2.795 1.00 0.00 C ATOM 382 C GLN A 28 -1.872 4.463 -1.601 1.00 0.00 C ATOM 383 O GLN A 28 -0.784 5.038 -1.593 1.00 0.00 O ATOM 384 CB GLN A 28 -3.328 4.381 -3.633 1.00 0.00 C ATOM 385 CG GLN A 28 -3.646 3.715 -4.961 1.00 0.00 C ATOM 386 CD GLN A 28 -2.634 4.048 -6.039 1.00 0.00 C ATOM 387 OE1 GLN A 28 -2.573 5.179 -6.521 1.00 0.00 O ATOM 388 NE2 GLN A 28 -1.831 3.062 -6.423 1.00 0.00 N ATOM 0 H GLN A 28 -3.746 2.099 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.422 3.415 -3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.248 4.484 -3.058 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.955 5.388 -3.821 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.680 2.634 -4.822 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.637 4.026 -5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.916 2.139 -5.996 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.129 3.227 -7.144 1.00 0.00 H new ATOM 397 N ALA A 29 -2.735 4.535 -0.592 1.00 0.00 N ATOM 398 CA ALA A 29 -2.444 5.309 0.608 1.00 0.00 C ATOM 399 C ALA A 29 -1.263 4.718 1.370 1.00 0.00 C ATOM 400 O ALA A 29 -0.630 5.398 2.178 1.00 0.00 O ATOM 401 CB ALA A 29 -3.673 5.375 1.504 1.00 0.00 C ATOM 0 H ALA A 29 -3.641 4.067 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.176 6.320 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.442 5.956 2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.492 5.850 0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.967 4.366 1.794 1.00 0.00 H new ATOM 407 N HIS A 30 -0.971 3.448 1.107 1.00 0.00 N ATOM 408 CA HIS A 30 0.135 2.765 1.769 1.00 0.00 C ATOM 409 C HIS A 30 1.442 2.990 1.014 1.00 0.00 C ATOM 410 O HIS A 30 2.503 3.142 1.621 1.00 0.00 O ATOM 411 CB HIS A 30 -0.154 1.268 1.877 1.00 0.00 C ATOM 412 CG HIS A 30 1.060 0.444 2.180 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.403 0.051 3.457 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.012 -0.063 1.363 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.515 -0.660 3.412 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.905 -0.745 2.153 1.00 0.00 N ATOM 0 H HIS A 30 -1.485 2.871 0.441 1.00 0.00 H new ATOM 0 HA HIS A 30 0.239 3.180 2.771 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.898 1.105 2.657 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.593 0.923 0.941 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.880 0.275 4.304 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.061 0.048 0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.020 -1.098 4.261 1.00 0.00 H new ATOM 424 N LEU A 31 1.357 3.010 -0.311 1.00 0.00 N ATOM 425 CA LEU A 31 2.533 3.215 -1.150 1.00 0.00 C ATOM 426 C LEU A 31 3.246 4.512 -0.779 1.00 0.00 C ATOM 427 O LEU A 31 4.422 4.699 -1.093 1.00 0.00 O ATOM 428 CB LEU A 31 2.133 3.244 -2.626 1.00 0.00 C ATOM 429 CG LEU A 31 1.324 2.046 -3.125 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.861 2.274 -4.556 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.146 0.769 -3.026 1.00 0.00 C ATOM 0 H LEU A 31 0.486 2.887 -0.828 1.00 0.00 H new ATOM 0 HA LEU A 31 3.218 2.384 -0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.554 4.149 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.040 3.320 -3.226 1.00 0.00 H new ATOM 0 HG LEU A 31 0.443 1.938 -2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.287 1.411 -4.894 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.235 3.166 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.729 2.409 -5.202 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.555 -0.073 -3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.045 0.867 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.428 0.597 -1.987 1.00 0.00 H new ATOM 443 N LYS A 32 2.528 5.405 -0.107 1.00 0.00 N ATOM 444 CA LYS A 32 3.091 6.683 0.311 1.00 0.00 C ATOM 445 C LYS A 32 3.976 6.512 1.541 1.00 0.00 C ATOM 446 O LYS A 32 4.864 7.325 1.797 1.00 0.00 O ATOM 447 CB LYS A 32 1.972 7.684 0.610 1.00 0.00 C ATOM 448 CG LYS A 32 1.441 7.596 2.030 1.00 0.00 C ATOM 449 CD LYS A 32 0.162 8.397 2.198 1.00 0.00 C ATOM 450 CE LYS A 32 -0.364 8.316 3.623 1.00 0.00 C ATOM 451 NZ LYS A 32 0.464 9.118 4.566 1.00 0.00 N ATOM 0 H LYS A 32 1.553 5.267 0.160 1.00 0.00 H new ATOM 0 HA LYS A 32 3.704 7.065 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.342 8.694 0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.151 7.517 -0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.254 6.553 2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.196 7.964 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.347 9.439 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.595 8.024 1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.394 8.672 3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.378 7.275 3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.044 9.078 5.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.429 8.730 4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.498 10.106 4.244 1.00 0.00 H new ATOM 465 N VAL A 33 3.730 5.447 2.298 1.00 0.00 N ATOM 466 CA VAL A 33 4.506 5.168 3.500 1.00 0.00 C ATOM 467 C VAL A 33 5.989 5.027 3.176 1.00 0.00 C ATOM 468 O VAL A 33 6.842 5.143 4.056 1.00 0.00 O ATOM 469 CB VAL A 33 4.020 3.883 4.197 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.503 3.876 4.304 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.516 2.653 3.452 1.00 0.00 C ATOM 0 H VAL A 33 2.999 4.764 2.100 1.00 0.00 H new ATOM 0 HA VAL A 33 4.362 6.014 4.173 1.00 0.00 H new ATOM 0 HB VAL A 33 4.432 3.859 5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.177 2.961 4.799 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.175 4.739 4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.068 3.923 3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.163 1.754 3.958 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.135 2.668 2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.606 2.654 3.432 1.00 0.00 H new ATOM 481 N HIS A 34 6.290 4.775 1.906 1.00 0.00 N ATOM 482 CA HIS A 34 7.671 4.619 1.464 1.00 0.00 C ATOM 483 C HIS A 34 8.234 5.945 0.959 1.00 0.00 C ATOM 484 O HIS A 34 9.199 5.972 0.194 1.00 0.00 O ATOM 485 CB HIS A 34 7.760 3.562 0.363 1.00 0.00 C ATOM 486 CG HIS A 34 7.052 2.286 0.699 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.490 1.417 1.676 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.929 1.734 0.183 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.668 0.385 1.745 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.712 0.554 0.850 1.00 0.00 N ATOM 0 H HIS A 34 5.596 4.675 1.165 1.00 0.00 H new ATOM 0 HA HIS A 34 8.265 4.294 2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.339 3.970 -0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.809 3.344 0.164 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.319 1.550 2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.318 2.145 -0.606 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.762 -0.454 2.419 1.00 0.00 H new ATOM 498 N THR A 35 7.623 7.044 1.391 1.00 0.00 N ATOM 499 CA THR A 35 8.061 8.372 0.982 1.00 0.00 C ATOM 500 C THR A 35 8.713 9.118 2.141 1.00 0.00 C ATOM 501 O THR A 35 9.686 9.847 1.953 1.00 0.00 O ATOM 502 CB THR A 35 6.886 9.210 0.443 1.00 0.00 C ATOM 503 OG1 THR A 35 5.963 9.495 1.500 1.00 0.00 O ATOM 504 CG2 THR A 35 6.168 8.477 -0.680 1.00 0.00 C ATOM 0 H THR A 35 6.823 7.040 2.024 1.00 0.00 H new ATOM 0 HA THR A 35 8.793 8.232 0.187 1.00 0.00 H new ATOM 0 HB THR A 35 7.286 10.144 0.048 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.787 8.677 2.010 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.342 9.089 -1.044 1.00 0.00 H new ATOM 0 HG22 THR A 35 6.866 8.287 -1.495 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.780 7.529 -0.306 1.00 0.00 H new ATOM 512 N ALA A 36 8.170 8.929 3.339 1.00 0.00 N ATOM 513 CA ALA A 36 8.701 9.582 4.530 1.00 0.00 C ATOM 514 C ALA A 36 10.060 9.004 4.912 1.00 0.00 C ATOM 515 O ALA A 36 10.181 8.279 5.901 1.00 0.00 O ATOM 516 CB ALA A 36 7.723 9.446 5.687 1.00 0.00 C ATOM 0 H ALA A 36 7.363 8.329 3.511 1.00 0.00 H new ATOM 0 HA ALA A 36 8.835 10.640 4.305 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.132 9.938 6.569 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.775 9.912 5.419 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.560 8.390 5.903 1.00 0.00 H new ATOM 522 N LEU A 37 11.079 9.329 4.124 1.00 0.00 N ATOM 523 CA LEU A 37 12.430 8.842 4.381 1.00 0.00 C ATOM 524 C LEU A 37 13.471 9.799 3.810 1.00 0.00 C ATOM 525 O LEU A 37 13.375 10.221 2.657 1.00 0.00 O ATOM 526 CB LEU A 37 12.614 7.449 3.776 1.00 0.00 C ATOM 527 CG LEU A 37 12.260 6.271 4.684 1.00 0.00 C ATOM 528 CD1 LEU A 37 11.773 5.089 3.860 1.00 0.00 C ATOM 529 CD2 LEU A 37 13.459 5.873 5.533 1.00 0.00 C ATOM 0 H LEU A 37 10.996 9.927 3.302 1.00 0.00 H new ATOM 0 HA LEU A 37 12.570 8.784 5.460 1.00 0.00 H new ATOM 0 HB2 LEU A 37 12.005 7.383 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.654 7.344 3.466 1.00 0.00 H new ATOM 0 HG LEU A 37 11.454 6.580 5.350 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.526 4.260 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.887 5.379 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.557 4.779 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 37 13.189 5.033 6.173 1.00 0.00 H new ATOM 0 HD22 LEU A 37 14.285 5.583 4.883 1.00 0.00 H new ATOM 0 HD23 LEU A 37 13.763 6.717 6.152 1.00 0.00 H new ATOM 541 N ASP A 38 14.466 10.135 4.622 1.00 0.00 N ATOM 542 CA ASP A 38 15.528 11.040 4.197 1.00 0.00 C ATOM 543 C ASP A 38 16.844 10.288 4.021 1.00 0.00 C ATOM 544 O ASP A 38 17.271 10.080 2.887 1.00 0.00 O ATOM 545 CB ASP A 38 15.703 12.169 5.214 1.00 0.00 C ATOM 546 CG ASP A 38 16.689 11.814 6.309 1.00 0.00 C ATOM 547 OD1 ASP A 38 17.884 11.626 5.995 1.00 0.00 O ATOM 548 OD2 ASP A 38 16.267 11.724 7.481 1.00 0.00 O ATOM 0 H ASP A 38 14.560 9.795 5.579 1.00 0.00 H new ATOM 0 HA ASP A 38 15.244 11.469 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 38 16.044 13.068 4.700 1.00 0.00 H new ATOM 0 HB3 ASP A 38 14.737 12.404 5.661 1.00 0.00 H new TER 553 ASP A 38 HETATM 554 ZN ZN A 181 4.635 -1.118 1.037 1.00 0.00 ZN