USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -0.154 K(o=-0.79,f=-3.5) USER MOD Set 1.2: A 20 SER OG : rot -120:sc= -0.638 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -29:sc= 0.801 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.205) USER MOD Single : A 10 SER OG : rot 173:sc= -0.706 USER MOD Single : A 13 THR OG1 : rot -136:sc= 1.11 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.283 (180deg=-0.604) USER MOD Single : A 19 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.14) USER MOD Single : A 21 MET CE :methyl 158:sc= -0.404 (180deg=-1.32!) USER MOD Single : A 22 DNP NG :NH3+ -166:sc= 0 (180deg=-0.152) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.296 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0385 USER MOD Single : A 34 THR OG1 : rot 150:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.617 14.080 -0.108 1.00 1.00 N ATOM 2 CA ARG A 1 0.772 14.981 0.755 1.00 1.00 C ATOM 3 C ARG A 1 -0.665 14.459 0.814 1.00 1.00 C ATOM 4 O ARG A 1 -1.084 13.993 1.850 1.00 1.00 O ATOM 5 CB ARG A 1 0.665 16.481 0.231 1.00 1.00 C ATOM 6 CG ARG A 1 1.754 17.436 0.834 1.00 1.00 C ATOM 7 CD ARG A 1 1.085 18.832 1.070 1.00 1.00 C ATOM 8 NE ARG A 1 2.068 19.776 1.704 1.00 1.00 N ATOM 9 CZ ARG A 1 2.214 20.975 1.222 1.00 1.00 C ATOM 10 NH1 ARG A 1 3.088 21.151 0.279 1.00 1.00 N ATOM 11 NH2 ARG A 1 1.469 21.917 1.720 1.00 1.00 N ATOM 0 H1 ARG A 1 2.591 14.444 -0.141 1.00 1.00 H new ATOM 0 H2 ARG A 1 1.620 13.120 0.291 1.00 1.00 H new ATOM 0 H3 ARG A 1 1.225 14.054 -1.071 1.00 1.00 H new ATOM 0 HA ARG A 1 1.272 14.978 1.724 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.752 16.485 -0.856 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -0.323 16.872 0.473 1.00 1.00 H new ATOM 0 HG2 ARG A 1 2.139 17.033 1.771 1.00 1.00 H new ATOM 0 HG3 ARG A 1 2.601 17.528 0.154 1.00 1.00 H new ATOM 0 HD2 ARG A 1 0.736 19.241 0.122 1.00 1.00 H new ATOM 0 HD3 ARG A 1 0.210 18.721 1.711 1.00 1.00 H new ATOM 0 HE ARG A 1 2.618 19.477 2.509 1.00 1.00 H new ATOM 0 HH11 ARG A 1 3.636 20.361 -0.062 1.00 1.00 H new ATOM 0 HH12 ARG A 1 3.227 22.079 -0.121 1.00 1.00 H new ATOM 0 HH21 ARG A 1 0.802 21.701 2.461 1.00 1.00 H new ATOM 0 HH22 ARG A 1 1.552 22.872 1.370 1.00 1.00 H new ATOM 27 N SER A 2 -1.380 14.548 -0.281 1.00 1.00 N ATOM 28 CA SER A 2 -2.788 14.049 -0.280 1.00 1.00 C ATOM 29 C SER A 2 -2.713 12.743 -1.043 1.00 1.00 C ATOM 30 O SER A 2 -2.047 12.665 -2.064 1.00 1.00 O ATOM 31 CB SER A 2 -3.727 14.996 -1.036 1.00 1.00 C ATOM 32 OG SER A 2 -3.522 16.257 -0.407 1.00 1.00 O ATOM 0 H SER A 2 -1.054 14.940 -1.165 1.00 1.00 H new ATOM 0 HA SER A 2 -3.174 13.958 0.735 1.00 1.00 H new ATOM 0 HB2 SER A 2 -3.484 15.035 -2.098 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.766 14.675 -0.958 1.00 1.00 H new ATOM 0 HG SER A 2 -4.090 16.932 -0.834 1.00 1.00 H new ATOM 38 N CYS A 3 -3.396 11.771 -0.524 1.00 1.00 N ATOM 39 CA CYS A 3 -3.417 10.443 -1.155 1.00 1.00 C ATOM 40 C CYS A 3 -4.403 9.637 -0.344 1.00 1.00 C ATOM 41 O CYS A 3 -4.603 9.902 0.827 1.00 1.00 O ATOM 42 CB CYS A 3 -2.021 9.868 -1.065 1.00 1.00 C ATOM 43 SG CYS A 3 -1.221 9.908 0.562 1.00 1.00 S ATOM 0 H CYS A 3 -3.950 11.848 0.329 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.708 10.454 -2.205 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -2.059 8.831 -1.399 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.386 10.407 -1.769 1.00 1.00 H new ATOM 48 N ILE A 4 -4.993 8.695 -1.005 1.00 1.00 N ATOM 49 CA ILE A 4 -5.980 7.801 -0.373 1.00 1.00 C ATOM 50 C ILE A 4 -5.655 6.433 -0.970 1.00 1.00 C ATOM 51 O ILE A 4 -5.201 6.367 -2.098 1.00 1.00 O ATOM 52 CB ILE A 4 -7.405 8.332 -0.749 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.594 8.494 -2.293 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.649 9.704 -0.093 1.00 1.00 C ATOM 55 CD1 ILE A 4 -8.061 7.152 -2.911 1.00 1.00 C ATOM 0 H ILE A 4 -4.824 8.503 -1.992 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.952 7.750 0.715 1.00 1.00 H new ATOM 0 HB ILE A 4 -8.117 7.591 -0.386 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.327 9.274 -2.499 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.657 8.809 -2.752 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.642 10.064 -0.361 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.578 9.607 0.990 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.899 10.413 -0.444 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.191 7.272 -3.987 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.312 6.383 -2.719 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -9.009 6.855 -2.462 1.00 1.00 H new ATOM 67 N ASP A 5 -5.880 5.396 -0.225 1.00 1.00 N ATOM 68 CA ASP A 5 -5.615 4.025 -0.700 1.00 1.00 C ATOM 69 C ASP A 5 -6.781 3.670 -1.582 1.00 1.00 C ATOM 70 O ASP A 5 -7.817 4.307 -1.585 1.00 1.00 O ATOM 71 CB ASP A 5 -5.583 3.062 0.471 1.00 1.00 C ATOM 72 CG ASP A 5 -4.720 3.659 1.553 1.00 1.00 C ATOM 73 OD1 ASP A 5 -5.161 4.568 2.220 1.00 1.00 O ATOM 74 OD2 ASP A 5 -3.625 3.175 1.672 1.00 1.00 O ATOM 0 H ASP A 5 -6.249 5.448 0.725 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.659 3.965 -1.220 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.592 2.885 0.844 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.185 2.097 0.158 1.00 1.00 H new ATOM 79 N THR A 6 -6.561 2.634 -2.323 1.00 1.00 N ATOM 80 CA THR A 6 -7.623 2.162 -3.247 1.00 1.00 C ATOM 81 C THR A 6 -7.549 0.648 -3.277 1.00 1.00 C ATOM 82 O THR A 6 -7.967 0.019 -4.229 1.00 1.00 O ATOM 83 CB THR A 6 -7.325 2.850 -4.598 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.262 2.364 -5.542 1.00 1.00 O ATOM 85 CG2 THR A 6 -5.949 2.458 -5.175 1.00 1.00 C ATOM 0 H THR A 6 -5.697 2.092 -2.333 1.00 1.00 H new ATOM 0 HA THR A 6 -8.643 2.413 -2.957 1.00 1.00 H new ATOM 0 HB THR A 6 -7.364 3.926 -4.426 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.533 1.455 -5.296 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.793 2.971 -6.124 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.165 2.746 -4.474 1.00 1.00 H new ATOM 0 HG23 THR A 6 -5.915 1.380 -5.335 1.00 1.00 H new ATOM 93 N ILE A 7 -7.012 0.136 -2.207 1.00 1.00 N ATOM 94 CA ILE A 7 -6.849 -1.334 -2.061 1.00 1.00 C ATOM 95 C ILE A 7 -7.336 -1.709 -0.651 1.00 1.00 C ATOM 96 O ILE A 7 -7.316 -0.872 0.229 1.00 1.00 O ATOM 97 CB ILE A 7 -5.343 -1.601 -2.297 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.954 -3.081 -2.215 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.515 -0.861 -1.243 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.349 -3.835 -3.511 1.00 1.00 C ATOM 0 H ILE A 7 -6.674 0.683 -1.415 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.425 -1.937 -2.763 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.141 -1.250 -3.309 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.880 -3.169 -2.052 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.445 -3.542 -1.358 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.455 -1.052 -1.413 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.707 0.210 -1.315 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -4.792 -1.213 -0.249 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -5.061 -4.883 -3.425 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.427 -3.766 -3.658 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.837 -3.387 -4.363 1.00 1.00 H new ATOM 112 N PRO A 8 -7.765 -2.926 -0.443 1.00 1.00 N ATOM 113 CA PRO A 8 -7.805 -3.588 0.885 1.00 1.00 C ATOM 114 C PRO A 8 -6.442 -3.679 1.565 1.00 1.00 C ATOM 115 O PRO A 8 -5.524 -4.254 1.015 1.00 1.00 O ATOM 116 CB PRO A 8 -8.423 -4.979 0.631 1.00 1.00 C ATOM 117 CG PRO A 8 -7.903 -5.229 -0.797 1.00 1.00 C ATOM 118 CD PRO A 8 -8.295 -3.904 -1.435 1.00 1.00 C ATOM 0 HA PRO A 8 -8.398 -3.000 1.585 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.074 -5.729 1.341 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.512 -4.970 0.685 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.828 -5.408 -0.827 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.382 -6.083 -1.275 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.845 -3.774 -2.419 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.374 -3.814 -1.563 1.00 1.00 H new ATOM 126 N LYS A 9 -6.338 -3.117 2.749 1.00 1.00 N ATOM 127 CA LYS A 9 -5.047 -3.156 3.522 1.00 1.00 C ATOM 128 C LYS A 9 -4.627 -4.611 3.597 1.00 1.00 C ATOM 129 O LYS A 9 -3.479 -4.978 3.718 1.00 1.00 O ATOM 130 CB LYS A 9 -5.275 -2.618 4.942 1.00 1.00 C ATOM 131 CG LYS A 9 -3.940 -2.652 5.742 1.00 1.00 C ATOM 132 CD LYS A 9 -3.816 -3.860 6.689 1.00 1.00 C ATOM 133 CE LYS A 9 -2.306 -4.057 7.050 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.624 -2.767 7.427 1.00 1.00 N ATOM 0 H LYS A 9 -7.099 -2.627 3.219 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.284 -2.545 3.040 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.656 -1.598 4.897 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.029 -3.218 5.451 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.106 -2.665 5.040 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.852 -1.735 6.324 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.403 -3.694 7.593 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.211 -4.757 6.212 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.224 -4.762 7.877 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.789 -4.502 6.200 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.719 -2.977 7.894 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.449 -2.204 6.571 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.233 -2.229 8.077 1.00 1.00 H new ATOM 148 N SER A 10 -5.657 -5.384 3.532 1.00 1.00 N ATOM 149 CA SER A 10 -5.625 -6.858 3.572 1.00 1.00 C ATOM 150 C SER A 10 -4.524 -7.343 2.607 1.00 1.00 C ATOM 151 O SER A 10 -3.775 -8.257 2.895 1.00 1.00 O ATOM 152 CB SER A 10 -7.038 -7.363 3.149 1.00 1.00 C ATOM 153 OG SER A 10 -7.930 -6.295 3.500 1.00 1.00 O ATOM 0 H SER A 10 -6.604 -5.015 3.445 1.00 1.00 H new ATOM 0 HA SER A 10 -5.395 -7.246 4.564 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.078 -7.577 2.081 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.301 -8.284 3.669 1.00 1.00 H new ATOM 0 HG SER A 10 -8.827 -6.493 3.160 1.00 1.00 H new ATOM 159 N ARG A 11 -4.443 -6.692 1.470 1.00 1.00 N ATOM 160 CA ARG A 11 -3.417 -7.090 0.484 1.00 1.00 C ATOM 161 C ARG A 11 -2.123 -6.488 0.962 1.00 1.00 C ATOM 162 O ARG A 11 -1.083 -7.091 0.809 1.00 1.00 O ATOM 163 CB ARG A 11 -3.730 -6.522 -0.893 1.00 1.00 C ATOM 164 CG ARG A 11 -3.059 -7.426 -1.948 1.00 1.00 C ATOM 165 CD ARG A 11 -3.821 -8.769 -2.011 1.00 1.00 C ATOM 166 NE ARG A 11 -3.012 -9.710 -2.853 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.490 -10.209 -3.960 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.261 -11.249 -3.880 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.173 -9.638 -5.082 1.00 1.00 N ATOM 0 H ARG A 11 -5.040 -5.913 1.194 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.375 -8.176 0.400 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -4.807 -6.485 -1.053 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.360 -5.500 -0.976 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.070 -6.940 -2.923 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.014 -7.597 -1.689 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.963 -9.176 -1.010 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.813 -8.627 -2.441 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.070 -9.965 -2.555 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.478 -11.654 -2.969 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.650 -11.662 -4.728 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.564 -8.820 -5.084 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.533 -10.008 -5.962 1.00 1.00 H new ATOM 183 N CYS A 12 -2.187 -5.324 1.549 1.00 1.00 N ATOM 184 CA CYS A 12 -0.911 -4.720 2.026 1.00 1.00 C ATOM 185 C CYS A 12 -0.737 -5.117 3.482 1.00 1.00 C ATOM 186 O CYS A 12 -0.560 -4.345 4.407 1.00 1.00 O ATOM 187 CB CYS A 12 -0.952 -3.206 1.879 1.00 1.00 C ATOM 188 SG CYS A 12 0.018 -2.610 0.474 1.00 1.00 S ATOM 0 H CYS A 12 -3.035 -4.781 1.715 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.070 -5.079 1.433 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -1.987 -2.885 1.762 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.577 -2.747 2.794 1.00 1.00 H new ATOM 193 N THR A 13 -0.817 -6.414 3.579 1.00 1.00 N ATOM 194 CA THR A 13 -0.667 -7.100 4.883 1.00 1.00 C ATOM 195 C THR A 13 0.836 -7.014 5.091 1.00 1.00 C ATOM 196 O THR A 13 1.570 -6.732 4.167 1.00 1.00 O ATOM 197 CB THR A 13 -1.186 -8.558 4.756 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.715 -9.224 5.925 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.626 -9.283 3.524 1.00 1.00 C ATOM 0 H THR A 13 -0.984 -7.037 2.789 1.00 1.00 H new ATOM 0 HA THR A 13 -1.226 -6.676 5.717 1.00 1.00 H new ATOM 0 HB THR A 13 -2.271 -8.557 4.651 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.359 -10.103 5.679 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.023 -10.297 3.487 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.918 -8.746 2.622 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.461 -9.321 3.587 1.00 1.00 H new ATOM 207 N ALA A 14 1.284 -7.265 6.276 1.00 1.00 N ATOM 208 CA ALA A 14 2.750 -7.183 6.554 1.00 1.00 C ATOM 209 C ALA A 14 3.531 -7.940 5.496 1.00 1.00 C ATOM 210 O ALA A 14 4.644 -7.607 5.147 1.00 1.00 O ATOM 211 CB ALA A 14 3.023 -7.777 7.942 1.00 1.00 C ATOM 0 H ALA A 14 0.705 -7.525 7.074 1.00 1.00 H new ATOM 0 HA ALA A 14 3.069 -6.141 6.530 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.090 -7.723 8.157 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.472 -7.212 8.694 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.701 -8.818 7.962 1.00 1.00 H new ATOM 217 N PHE A 15 2.856 -8.943 5.023 1.00 1.00 N ATOM 218 CA PHE A 15 3.436 -9.832 3.983 1.00 1.00 C ATOM 219 C PHE A 15 3.731 -9.075 2.679 1.00 1.00 C ATOM 220 O PHE A 15 4.716 -9.354 2.025 1.00 1.00 O ATOM 221 CB PHE A 15 2.446 -10.999 3.660 1.00 1.00 C ATOM 222 CG PHE A 15 1.562 -11.448 4.853 1.00 1.00 C ATOM 223 CD1 PHE A 15 1.892 -11.226 6.182 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.368 -12.090 4.576 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.053 -11.628 7.197 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.472 -12.493 5.591 1.00 1.00 C ATOM 227 CZ PHE A 15 -0.132 -12.263 6.901 1.00 1.00 C ATOM 0 H PHE A 15 1.911 -9.190 5.317 1.00 1.00 H new ATOM 0 HA PHE A 15 4.372 -10.220 4.383 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.797 -10.690 2.840 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.019 -11.856 3.307 1.00 1.00 H new ATOM 0 HD1 PHE A 15 2.821 -10.731 6.424 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.090 -12.278 3.549 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.325 -11.445 8.226 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.401 -12.991 5.355 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.791 -12.579 7.696 1.00 1.00 H new ATOM 237 N GLN A 16 2.879 -8.135 2.336 1.00 1.00 N ATOM 238 CA GLN A 16 3.087 -7.354 1.050 1.00 1.00 C ATOM 239 C GLN A 16 3.376 -5.866 1.224 1.00 1.00 C ATOM 240 O GLN A 16 3.934 -5.227 0.353 1.00 1.00 O ATOM 241 CB GLN A 16 1.827 -7.519 0.149 1.00 1.00 C ATOM 242 CG GLN A 16 1.261 -8.951 0.349 1.00 1.00 C ATOM 243 CD GLN A 16 0.846 -9.623 -0.950 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.275 -9.569 -1.425 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.749 -10.292 -1.581 1.00 1.00 N ATOM 0 H GLN A 16 2.056 -7.870 2.877 1.00 1.00 H new ATOM 0 HA GLN A 16 3.984 -7.775 0.596 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.075 -6.775 0.410 1.00 1.00 H new ATOM 0 HB3 GLN A 16 2.086 -7.357 -0.897 1.00 1.00 H new ATOM 0 HG2 GLN A 16 2.014 -9.565 0.843 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.400 -8.904 1.016 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.695 -10.353 -1.205 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.518 -10.761 -2.457 1.00 1.00 H new ATOM 254 N CYS A 17 2.986 -5.378 2.360 1.00 1.00 N ATOM 255 CA CYS A 17 3.162 -3.928 2.757 1.00 1.00 C ATOM 256 C CYS A 17 4.646 -3.555 2.780 1.00 1.00 C ATOM 257 O CYS A 17 5.047 -2.405 2.862 1.00 1.00 O ATOM 258 CB CYS A 17 2.538 -3.750 4.133 1.00 1.00 C ATOM 259 SG CYS A 17 1.941 -2.128 4.680 1.00 1.00 S ATOM 0 H CYS A 17 2.528 -5.941 3.076 1.00 1.00 H new ATOM 0 HA CYS A 17 2.675 -3.272 2.035 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.695 -4.438 4.194 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.275 -4.083 4.864 1.00 1.00 H new ATOM 264 N LYS A 18 5.438 -4.583 2.735 1.00 1.00 N ATOM 265 CA LYS A 18 6.917 -4.408 2.730 1.00 1.00 C ATOM 266 C LYS A 18 7.482 -5.319 1.607 1.00 1.00 C ATOM 267 O LYS A 18 8.662 -5.607 1.599 1.00 1.00 O ATOM 268 CB LYS A 18 7.459 -4.814 4.131 1.00 1.00 C ATOM 269 CG LYS A 18 8.937 -4.331 4.327 1.00 1.00 C ATOM 270 CD LYS A 18 9.440 -4.691 5.764 1.00 1.00 C ATOM 271 CE LYS A 18 9.443 -3.455 6.697 1.00 1.00 C ATOM 272 NZ LYS A 18 8.152 -2.706 6.561 1.00 1.00 N ATOM 0 H LYS A 18 5.122 -5.552 2.701 1.00 1.00 H new ATOM 0 HA LYS A 18 7.217 -3.378 2.538 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.827 -4.384 4.907 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.409 -5.897 4.244 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.581 -4.797 3.581 1.00 1.00 H new ATOM 0 HG3 LYS A 18 8.998 -3.254 4.172 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.802 -5.466 6.189 1.00 1.00 H new ATOM 0 HD3 LYS A 18 10.447 -5.104 5.704 1.00 1.00 H new ATOM 0 HE2 LYS A 18 9.583 -3.770 7.731 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.279 -2.802 6.447 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 8.067 -2.017 7.335 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 8.135 -2.206 5.649 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 7.357 -3.375 6.604 1.00 1.00 H new ATOM 286 N HIS A 19 6.643 -5.748 0.695 1.00 1.00 N ATOM 287 CA HIS A 19 7.099 -6.632 -0.421 1.00 1.00 C ATOM 288 C HIS A 19 6.390 -6.398 -1.762 1.00 1.00 C ATOM 289 O HIS A 19 7.034 -6.280 -2.785 1.00 1.00 O ATOM 290 CB HIS A 19 6.905 -8.100 -0.019 1.00 1.00 C ATOM 291 CG HIS A 19 7.953 -8.526 0.995 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.187 -8.700 0.640 1.00 1.00 N ATOM 293 CD2 HIS A 19 7.795 -8.784 2.334 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.729 -9.057 1.771 1.00 1.00 C ATOM 295 NE2 HIS A 19 8.956 -9.127 2.825 1.00 1.00 N ATOM 0 H HIS A 19 5.649 -5.519 0.678 1.00 1.00 H new ATOM 0 HA HIS A 19 8.148 -6.382 -0.579 1.00 1.00 H new ATOM 0 HB2 HIS A 19 5.909 -8.238 0.401 1.00 1.00 H new ATOM 0 HB3 HIS A 19 6.969 -8.735 -0.903 1.00 1.00 H new ATOM 0 HD2 HIS A 19 6.870 -8.715 2.887 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.782 -9.288 1.836 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.198 -9.383 3.782 1.00 1.00 H new ATOM 303 N SER A 20 5.085 -6.325 -1.772 1.00 1.00 N ATOM 304 CA SER A 20 4.386 -6.115 -3.075 1.00 1.00 C ATOM 305 C SER A 20 4.106 -4.645 -3.356 1.00 1.00 C ATOM 306 O SER A 20 3.054 -4.108 -3.056 1.00 1.00 O ATOM 307 CB SER A 20 3.061 -6.873 -3.079 1.00 1.00 C ATOM 308 OG SER A 20 3.371 -8.166 -2.567 1.00 1.00 O ATOM 0 H SER A 20 4.482 -6.400 -0.952 1.00 1.00 H new ATOM 0 HA SER A 20 5.050 -6.488 -3.854 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.318 -6.371 -2.459 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.646 -6.936 -4.085 1.00 1.00 H new ATOM 0 HG SER A 20 3.148 -8.845 -3.237 1.00 1.00 H new ATOM 314 N MET A 21 5.074 -4.012 -3.955 1.00 1.00 N ATOM 315 CA MET A 21 4.917 -2.570 -4.290 1.00 1.00 C ATOM 316 C MET A 21 3.704 -2.405 -5.190 1.00 1.00 C ATOM 317 O MET A 21 3.169 -1.325 -5.279 1.00 1.00 O ATOM 318 CB MET A 21 6.183 -2.067 -5.010 1.00 1.00 C ATOM 319 CG MET A 21 7.324 -1.900 -3.987 1.00 1.00 C ATOM 320 SD MET A 21 8.295 -0.383 -4.163 1.00 1.00 S ATOM 321 CE MET A 21 6.934 0.796 -3.949 1.00 1.00 C ATOM 0 H MET A 21 5.965 -4.429 -4.227 1.00 1.00 H new ATOM 0 HA MET A 21 4.777 -1.988 -3.379 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.477 -2.773 -5.787 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.980 -1.116 -5.503 1.00 1.00 H new ATOM 0 HG2 MET A 21 6.899 -1.927 -2.984 1.00 1.00 H new ATOM 0 HG3 MET A 21 7.995 -2.755 -4.071 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.334 1.760 -3.635 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.403 0.914 -4.894 1.00 1.00 H new ATOM 0 HE3 MET A 21 6.246 0.424 -3.190 1.00 1.00 H new HETATM 331 N DNP A 22 3.266 -3.458 -5.829 1.00 1.00 N HETATM 332 CA DNP A 22 2.073 -3.259 -6.703 1.00 1.00 C HETATM 333 CB DNP A 22 1.658 -4.556 -7.363 1.00 1.00 C HETATM 334 NG DNP A 22 2.855 -5.155 -8.043 1.00 1.00 N HETATM 335 C DNP A 22 0.914 -2.751 -5.858 1.00 1.00 C HETATM 336 O DNP A 22 -0.036 -2.289 -6.439 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.552 -5.893 -8.678 1.00 1.00 H new HETATM 0 HG2 DNP A 22 3.344 -4.432 -8.571 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.484 -5.547 -7.342 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.260 -5.247 -6.620 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.864 -4.374 -8.087 1.00 1.00 H new HETATM 0 HA DNP A 22 2.333 -2.537 -7.478 1.00 1.00 H new HETATM 0 H DNP A 22 3.687 -4.383 -5.743 1.00 1.00 H new ATOM 344 N TYR A 23 0.981 -2.861 -4.549 1.00 1.00 N ATOM 345 CA TYR A 23 -0.150 -2.333 -3.721 1.00 1.00 C ATOM 346 C TYR A 23 0.528 -1.178 -2.972 1.00 1.00 C ATOM 347 O TYR A 23 0.180 -0.022 -3.092 1.00 1.00 O ATOM 348 CB TYR A 23 -0.664 -3.428 -2.717 1.00 1.00 C ATOM 349 CG TYR A 23 -0.710 -4.792 -3.413 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.300 -4.953 -4.650 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.152 -5.890 -2.794 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.336 -6.186 -5.255 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.188 -7.120 -3.400 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.780 -7.276 -4.631 1.00 1.00 C ATOM 355 OH TYR A 23 -0.825 -8.507 -5.241 1.00 1.00 O ATOM 0 H TYR A 23 1.751 -3.283 -4.030 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.025 -2.035 -4.298 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.007 -3.475 -1.849 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.656 -3.162 -2.352 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.738 -4.101 -5.148 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.316 -5.781 -1.827 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.802 -6.298 -6.223 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.253 -7.973 -2.906 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.387 -9.172 -4.669 1.00 1.00 H new ATOM 365 N ARG A 24 1.522 -1.570 -2.226 1.00 1.00 N ATOM 366 CA ARG A 24 2.379 -0.678 -1.382 1.00 1.00 C ATOM 367 C ARG A 24 2.922 0.533 -2.162 1.00 1.00 C ATOM 368 O ARG A 24 3.446 1.454 -1.576 1.00 1.00 O ATOM 369 CB ARG A 24 3.506 -1.578 -0.858 1.00 1.00 C ATOM 370 CG ARG A 24 3.795 -1.371 0.604 1.00 1.00 C ATOM 371 CD ARG A 24 4.529 -0.071 0.908 1.00 1.00 C ATOM 372 NE ARG A 24 5.963 -0.213 0.500 1.00 1.00 N ATOM 373 CZ ARG A 24 6.880 0.191 1.323 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.938 -0.415 2.469 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.659 1.163 0.948 1.00 1.00 N ATOM 0 H ARG A 24 1.796 -2.550 -2.163 1.00 1.00 H new ATOM 0 HA ARG A 24 1.804 -0.236 -0.568 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.237 -2.621 -1.025 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.413 -1.387 -1.432 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.855 -1.384 1.156 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.391 -2.208 0.969 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.065 0.757 0.372 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.461 0.160 1.971 1.00 1.00 H new ATOM 0 HE ARG A 24 6.212 -0.617 -0.403 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.282 -1.167 2.682 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.639 -0.140 3.157 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.539 1.586 0.028 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.389 1.502 1.574 1.00 1.00 H new ATOM 389 N LEU A 25 2.817 0.535 -3.461 1.00 1.00 N ATOM 390 CA LEU A 25 3.333 1.698 -4.243 1.00 1.00 C ATOM 391 C LEU A 25 2.391 2.858 -4.032 1.00 1.00 C ATOM 392 O LEU A 25 2.597 3.705 -3.190 1.00 1.00 O ATOM 393 CB LEU A 25 3.386 1.303 -5.736 1.00 1.00 C ATOM 394 CG LEU A 25 3.686 2.492 -6.713 1.00 1.00 C ATOM 395 CD1 LEU A 25 4.973 3.240 -6.314 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.868 1.932 -8.141 1.00 1.00 C ATOM 0 H LEU A 25 2.399 -0.213 -4.015 1.00 1.00 H new ATOM 0 HA LEU A 25 4.334 1.982 -3.919 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.151 0.538 -5.869 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.433 0.853 -6.014 1.00 1.00 H new ATOM 0 HG LEU A 25 2.850 3.190 -6.666 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.150 4.058 -7.013 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.863 3.641 -5.306 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.817 2.551 -6.340 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.077 2.751 -8.829 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.699 1.227 -8.152 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.956 1.422 -8.451 1.00 1.00 H new ATOM 408 N SER A 26 1.364 2.816 -4.826 1.00 1.00 N ATOM 409 CA SER A 26 0.331 3.882 -4.762 1.00 1.00 C ATOM 410 C SER A 26 -1.041 3.304 -4.558 1.00 1.00 C ATOM 411 O SER A 26 -2.018 3.998 -4.783 1.00 1.00 O ATOM 412 CB SER A 26 0.367 4.720 -6.070 1.00 1.00 C ATOM 413 OG SER A 26 1.354 5.718 -5.834 1.00 1.00 O ATOM 0 H SER A 26 1.194 2.087 -5.519 1.00 1.00 H new ATOM 0 HA SER A 26 0.553 4.523 -3.909 1.00 1.00 H new ATOM 0 HB2 SER A 26 0.627 4.102 -6.929 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.605 5.166 -6.281 1.00 1.00 H new ATOM 0 HG SER A 26 1.436 6.291 -6.625 1.00 1.00 H new ATOM 419 N PHE A 27 -1.099 2.056 -4.152 1.00 1.00 N ATOM 420 CA PHE A 27 -2.473 1.494 -3.934 1.00 1.00 C ATOM 421 C PHE A 27 -2.786 1.587 -2.435 1.00 1.00 C ATOM 422 O PHE A 27 -3.848 2.058 -2.078 1.00 1.00 O ATOM 423 CB PHE A 27 -2.609 0.014 -4.283 1.00 1.00 C ATOM 424 CG PHE A 27 -2.362 -0.400 -5.754 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.441 0.210 -6.587 1.00 1.00 C ATOM 426 CD2 PHE A 27 -3.097 -1.464 -6.257 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.261 -0.237 -7.884 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.918 -1.911 -7.550 1.00 1.00 C ATOM 429 CZ PHE A 27 -2.000 -1.298 -8.365 1.00 1.00 C ATOM 0 H PHE A 27 -0.310 1.435 -3.971 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.139 2.066 -4.580 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -1.915 -0.545 -3.655 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.614 -0.305 -4.008 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -0.858 1.042 -6.222 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.823 -1.952 -5.624 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -0.538 0.247 -8.523 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -3.500 -2.742 -7.920 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.857 -1.644 -9.378 1.00 1.00 H new ATOM 439 N CYS A 28 -1.867 1.158 -1.601 1.00 1.00 N ATOM 440 CA CYS A 28 -2.123 1.219 -0.117 1.00 1.00 C ATOM 441 C CYS A 28 -1.305 2.386 0.453 1.00 1.00 C ATOM 442 O CYS A 28 -0.613 2.333 1.459 1.00 1.00 O ATOM 443 CB CYS A 28 -1.668 -0.074 0.539 1.00 1.00 C ATOM 444 SG CYS A 28 -1.447 -1.572 -0.457 1.00 1.00 S ATOM 0 H CYS A 28 -0.963 0.773 -1.874 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.187 1.358 0.076 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.717 0.130 1.031 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.388 -0.310 1.322 1.00 1.00 H new ATOM 449 N ARG A 29 -1.460 3.425 -0.295 1.00 1.00 N ATOM 450 CA ARG A 29 -0.822 4.731 -0.047 1.00 1.00 C ATOM 451 C ARG A 29 -0.538 5.087 1.404 1.00 1.00 C ATOM 452 O ARG A 29 0.592 5.241 1.829 1.00 1.00 O ATOM 453 CB ARG A 29 -1.755 5.710 -0.690 1.00 1.00 C ATOM 454 CG ARG A 29 -1.456 5.704 -2.201 1.00 1.00 C ATOM 455 CD ARG A 29 -2.554 6.428 -2.953 1.00 1.00 C ATOM 456 NE ARG A 29 -1.966 7.084 -4.163 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.015 8.375 -4.235 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.097 8.879 -4.742 1.00 1.00 N ATOM 459 NH2 ARG A 29 -1.002 9.056 -3.795 1.00 1.00 N ATOM 0 H ARG A 29 -2.047 3.418 -1.129 1.00 1.00 H new ATOM 0 HA ARG A 29 0.186 4.729 -0.461 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.792 5.432 -0.503 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.612 6.707 -0.274 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.496 6.185 -2.391 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.375 4.678 -2.559 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -3.334 5.726 -3.247 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.022 7.174 -2.310 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.540 6.531 -4.907 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.847 8.264 -5.056 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -3.198 9.891 -4.826 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -0.193 8.572 -3.404 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -1.014 10.075 -3.840 1.00 1.00 H new ATOM 473 N LYS A 30 -1.624 5.182 2.116 1.00 1.00 N ATOM 474 CA LYS A 30 -1.516 5.547 3.557 1.00 1.00 C ATOM 475 C LYS A 30 -1.364 4.262 4.329 1.00 1.00 C ATOM 476 O LYS A 30 -0.486 4.121 5.153 1.00 1.00 O ATOM 477 CB LYS A 30 -2.798 6.295 3.977 1.00 1.00 C ATOM 478 CG LYS A 30 -3.316 7.165 2.793 1.00 1.00 C ATOM 479 CD LYS A 30 -4.278 8.220 3.339 1.00 1.00 C ATOM 480 CE LYS A 30 -3.423 9.393 3.860 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.828 9.719 5.259 1.00 1.00 N ATOM 0 H LYS A 30 -2.571 5.025 1.770 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.663 6.198 3.751 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.564 5.581 4.277 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.594 6.926 4.842 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.480 7.644 2.283 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.821 6.539 2.057 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.960 8.558 2.559 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.890 7.805 4.140 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.366 9.129 3.828 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.553 10.265 3.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.252 10.510 5.612 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.833 9.988 5.276 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.682 8.887 5.866 1.00 1.00 H new ATOM 495 N THR A 31 -2.258 3.375 4.014 1.00 1.00 N ATOM 496 CA THR A 31 -2.338 2.015 4.615 1.00 1.00 C ATOM 497 C THR A 31 -0.964 1.449 4.935 1.00 1.00 C ATOM 498 O THR A 31 -0.817 0.721 5.903 1.00 1.00 O ATOM 499 CB THR A 31 -3.081 1.149 3.633 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.425 1.582 3.778 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.168 -0.267 4.058 1.00 1.00 C ATOM 0 H THR A 31 -2.984 3.549 3.319 1.00 1.00 H new ATOM 0 HA THR A 31 -2.862 2.054 5.570 1.00 1.00 H new ATOM 0 HB THR A 31 -2.601 1.220 2.657 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.000 1.072 3.170 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.715 -0.839 3.308 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.164 -0.677 4.166 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.690 -0.329 5.013 1.00 1.00 H new ATOM 509 N CYS A 32 -0.001 1.769 4.110 1.00 1.00 N ATOM 510 CA CYS A 32 1.369 1.256 4.381 1.00 1.00 C ATOM 511 C CYS A 32 2.147 2.514 4.699 1.00 1.00 C ATOM 512 O CYS A 32 2.873 2.556 5.673 1.00 1.00 O ATOM 513 CB CYS A 32 1.895 0.516 3.146 1.00 1.00 C ATOM 514 SG CYS A 32 1.209 -1.161 3.058 1.00 1.00 S ATOM 0 H CYS A 32 -0.102 2.351 3.278 1.00 1.00 H new ATOM 0 HA CYS A 32 1.435 0.532 5.193 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.631 1.070 2.245 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.983 0.467 3.182 1.00 1.00 H new ATOM 519 N GLY A 33 1.988 3.504 3.867 1.00 1.00 N ATOM 520 CA GLY A 33 2.709 4.790 4.126 1.00 1.00 C ATOM 521 C GLY A 33 3.741 5.098 3.079 1.00 1.00 C ATOM 522 O GLY A 33 4.872 5.417 3.392 1.00 1.00 O ATOM 0 H GLY A 33 1.402 3.485 3.032 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.986 5.605 4.168 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.191 4.741 5.102 1.00 1.00 H new ATOM 526 N THR A 34 3.306 4.993 1.864 1.00 1.00 N ATOM 527 CA THR A 34 4.210 5.269 0.720 1.00 1.00 C ATOM 528 C THR A 34 3.812 6.517 -0.077 1.00 1.00 C ATOM 529 O THR A 34 4.469 6.809 -1.058 1.00 1.00 O ATOM 530 CB THR A 34 4.222 3.992 -0.178 1.00 1.00 C ATOM 531 OG1 THR A 34 3.181 3.134 0.280 1.00 1.00 O ATOM 532 CG2 THR A 34 5.475 3.142 0.081 1.00 1.00 C ATOM 0 H THR A 34 2.355 4.726 1.609 1.00 1.00 H new ATOM 0 HA THR A 34 5.209 5.490 1.096 1.00 1.00 H new ATOM 0 HB THR A 34 4.147 4.321 -1.215 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.836 2.608 -0.472 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.455 2.260 -0.559 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.366 3.730 -0.140 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.495 2.832 1.126 1.00 1.00 H new ATOM 540 N CYS A 35 2.776 7.227 0.314 1.00 1.00 N ATOM 541 CA CYS A 35 2.363 8.450 -0.426 1.00 1.00 C ATOM 542 C CYS A 35 2.594 9.766 0.375 1.00 1.00 C ATOM 543 O CYS A 35 3.143 9.636 1.456 1.00 1.00 O ATOM 544 CB CYS A 35 0.938 8.217 -0.720 1.00 1.00 C ATOM 545 SG CYS A 35 -0.224 8.148 0.670 1.00 1.00 S ATOM 546 OXT CYS A 35 2.221 10.830 -0.120 1.00 1.00 O ATOM 0 H CYS A 35 2.198 7.002 1.124 1.00 1.00 H new ATOM 0 HA CYS A 35 2.962 8.600 -1.324 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.604 9.006 -1.394 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.860 7.277 -1.266 1.00 1.00 H new TER 551 CYS A 35