USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 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= -0.457 X(o=-1.3,f=-1.3) USER MOD Set 1.2: A 20 SER OG : rot -100:sc= -0.813 USER MOD Single : A 1 ARG N :NH3+ -132:sc= 0.378 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.393 USER MOD Single : A 6 THR OG1 : rot -49:sc= 0.0248 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 150:sc= -1.63! USER MOD Single : A 13 THR OG1 : rot -131:sc= 1.55 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.17) USER MOD Single : A 21 MET CE :methyl -124:sc= -1.65 (180deg=-4.98!) USER MOD Single : A 22 DNP NG :NH3+ -159:sc=-0.00102 (180deg=-0.283) USER MOD Single : A 23 TYR OH : rot 166:sc= 0.494 USER MOD Single : A 26 SER OG : rot 180:sc= -0.481 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 34 THR OG1 : rot 114:sc= -0.629! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.820 16.173 -0.841 1.00 1.00 N ATOM 2 CA ARG A 1 -0.460 16.270 -1.614 1.00 1.00 C ATOM 3 C ARG A 1 -1.369 15.224 -0.947 1.00 1.00 C ATOM 4 O ARG A 1 -0.965 14.687 0.066 1.00 1.00 O ATOM 5 CB ARG A 1 -0.165 15.948 -3.131 1.00 1.00 C ATOM 6 CG ARG A 1 -1.431 16.075 -4.028 1.00 1.00 C ATOM 7 CD ARG A 1 -1.031 16.212 -5.517 1.00 1.00 C ATOM 8 NE ARG A 1 -0.543 17.614 -5.768 1.00 1.00 N ATOM 9 CZ ARG A 1 0.635 17.842 -6.267 1.00 1.00 C ATOM 10 NH1 ARG A 1 0.814 17.600 -7.531 1.00 1.00 N ATOM 11 NH2 ARG A 1 1.564 18.297 -5.482 1.00 1.00 N ATOM 0 H1 ARG A 1 1.137 17.127 -0.573 1.00 1.00 H new ATOM 0 H2 ARG A 1 0.665 15.606 0.017 1.00 1.00 H new ATOM 0 H3 ARG A 1 1.548 15.719 -1.430 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.927 17.255 -1.602 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.606 16.625 -3.499 1.00 1.00 H new ATOM 0 HB3 ARG A 1 0.234 14.937 -3.213 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -2.067 15.200 -3.896 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -2.015 16.943 -3.721 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -0.251 15.492 -5.765 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -1.884 15.990 -6.158 1.00 1.00 H new ATOM 0 HE ARG A 1 -1.150 18.402 -5.542 1.00 1.00 H new ATOM 0 HH11 ARG A 1 0.043 17.243 -8.096 1.00 1.00 H new ATOM 0 HH12 ARG A 1 1.725 17.767 -7.958 1.00 1.00 H new ATOM 0 HH21 ARG A 1 1.361 18.468 -4.497 1.00 1.00 H new ATOM 0 HH22 ARG A 1 2.497 18.484 -5.850 1.00 1.00 H new ATOM 27 N SER A 2 -2.535 14.940 -1.471 1.00 1.00 N ATOM 28 CA SER A 2 -3.386 13.915 -0.787 1.00 1.00 C ATOM 29 C SER A 2 -2.826 12.539 -1.105 1.00 1.00 C ATOM 30 O SER A 2 -2.083 12.339 -2.048 1.00 1.00 O ATOM 31 CB SER A 2 -4.836 14.005 -1.294 1.00 1.00 C ATOM 32 OG SER A 2 -5.489 12.991 -0.539 1.00 1.00 O ATOM 0 H SER A 2 -2.927 15.357 -2.315 1.00 1.00 H new ATOM 0 HA SER A 2 -3.380 14.091 0.289 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.269 14.989 -1.113 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.903 13.820 -2.366 1.00 1.00 H new ATOM 0 HG SER A 2 -6.437 12.960 -0.784 1.00 1.00 H new ATOM 38 N CYS A 3 -3.255 11.654 -0.263 1.00 1.00 N ATOM 39 CA CYS A 3 -2.880 10.231 -0.298 1.00 1.00 C ATOM 40 C CYS A 3 -4.132 9.451 0.059 1.00 1.00 C ATOM 41 O CYS A 3 -4.665 9.693 1.123 1.00 1.00 O ATOM 42 CB CYS A 3 -1.852 9.973 0.739 1.00 1.00 C ATOM 43 SG CYS A 3 -0.091 10.315 0.506 1.00 1.00 S ATOM 0 H CYS A 3 -3.894 11.883 0.498 1.00 1.00 H new ATOM 0 HA CYS A 3 -2.486 9.947 -1.274 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -2.159 10.534 1.622 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.929 8.915 0.990 1.00 1.00 H new ATOM 48 N ILE A 4 -4.574 8.567 -0.783 1.00 1.00 N ATOM 49 CA ILE A 4 -5.792 7.794 -0.443 1.00 1.00 C ATOM 50 C ILE A 4 -5.492 6.368 -0.874 1.00 1.00 C ATOM 51 O ILE A 4 -4.814 6.186 -1.869 1.00 1.00 O ATOM 52 CB ILE A 4 -7.012 8.406 -1.217 1.00 1.00 C ATOM 53 CG1 ILE A 4 -6.865 8.294 -2.771 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.173 9.895 -0.849 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.586 7.025 -3.282 1.00 1.00 C ATOM 0 H ILE A 4 -4.149 8.348 -1.684 1.00 1.00 H new ATOM 0 HA ILE A 4 -6.046 7.822 0.617 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.888 7.830 -0.919 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.286 9.179 -3.249 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.810 8.257 -3.043 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.022 10.314 -1.390 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.344 9.988 0.223 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.267 10.437 -1.120 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.478 6.956 -4.364 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.145 6.144 -2.816 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.644 7.080 -3.026 1.00 1.00 H new ATOM 67 N ASP A 5 -5.977 5.416 -0.134 1.00 1.00 N ATOM 68 CA ASP A 5 -5.752 4.004 -0.482 1.00 1.00 C ATOM 69 C ASP A 5 -6.923 3.650 -1.395 1.00 1.00 C ATOM 70 O ASP A 5 -7.949 4.306 -1.405 1.00 1.00 O ATOM 71 CB ASP A 5 -5.821 3.128 0.757 1.00 1.00 C ATOM 72 CG ASP A 5 -4.904 3.689 1.819 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.721 3.653 1.587 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.391 4.139 2.832 1.00 1.00 O ATOM 0 H ASP A 5 -6.529 5.567 0.711 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.775 3.851 -0.941 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.844 3.086 1.130 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.529 2.107 0.511 1.00 1.00 H new ATOM 79 N THR A 6 -6.721 2.614 -2.143 1.00 1.00 N ATOM 80 CA THR A 6 -7.783 2.147 -3.081 1.00 1.00 C ATOM 81 C THR A 6 -7.589 0.621 -3.149 1.00 1.00 C ATOM 82 O THR A 6 -7.864 -0.063 -4.117 1.00 1.00 O ATOM 83 CB THR A 6 -7.522 2.941 -4.399 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.615 2.673 -5.257 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.309 2.427 -5.182 1.00 1.00 C ATOM 0 H THR A 6 -5.863 2.062 -2.151 1.00 1.00 H new ATOM 0 HA THR A 6 -8.825 2.322 -2.812 1.00 1.00 H new ATOM 0 HB THR A 6 -7.372 3.985 -4.124 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.773 1.707 -5.293 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.182 3.021 -6.087 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.415 2.511 -4.564 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.466 1.383 -5.452 1.00 1.00 H new ATOM 93 N ILE A 7 -7.101 0.136 -2.044 1.00 1.00 N ATOM 94 CA ILE A 7 -6.821 -1.310 -1.884 1.00 1.00 C ATOM 95 C ILE A 7 -7.512 -1.714 -0.579 1.00 1.00 C ATOM 96 O ILE A 7 -7.813 -0.853 0.225 1.00 1.00 O ATOM 97 CB ILE A 7 -5.286 -1.378 -1.857 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.712 -2.783 -2.038 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.784 -0.833 -0.512 1.00 1.00 C ATOM 100 CD1 ILE A 7 -4.959 -3.285 -3.476 1.00 1.00 C ATOM 0 H ILE A 7 -6.880 0.701 -1.224 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.185 -1.987 -2.657 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.947 -0.782 -2.704 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.643 -2.775 -1.828 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.173 -3.466 -1.324 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.695 -0.878 -0.485 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.108 0.201 -0.395 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.192 -1.435 0.300 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.544 -4.287 -3.588 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.031 -3.312 -3.673 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.477 -2.611 -4.184 1.00 1.00 H new ATOM 112 N PRO A 8 -7.751 -2.981 -0.372 1.00 1.00 N ATOM 113 CA PRO A 8 -7.896 -3.553 0.980 1.00 1.00 C ATOM 114 C PRO A 8 -6.510 -3.759 1.574 1.00 1.00 C ATOM 115 O PRO A 8 -5.660 -4.400 0.989 1.00 1.00 O ATOM 116 CB PRO A 8 -8.733 -4.825 0.740 1.00 1.00 C ATOM 117 CG PRO A 8 -8.037 -5.352 -0.528 1.00 1.00 C ATOM 118 CD PRO A 8 -7.941 -4.068 -1.382 1.00 1.00 C ATOM 0 HA PRO A 8 -8.401 -2.932 1.720 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.676 -5.527 1.572 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.789 -4.607 0.579 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.056 -5.775 -0.312 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.618 -6.131 -1.022 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.106 -4.114 -2.082 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -8.844 -3.912 -1.973 1.00 1.00 H new ATOM 126 N LYS A 9 -6.322 -3.176 2.739 1.00 1.00 N ATOM 127 CA LYS A 9 -5.024 -3.274 3.479 1.00 1.00 C ATOM 128 C LYS A 9 -4.566 -4.709 3.517 1.00 1.00 C ATOM 129 O LYS A 9 -3.412 -5.040 3.529 1.00 1.00 O ATOM 130 CB LYS A 9 -5.183 -2.795 4.916 1.00 1.00 C ATOM 131 CG LYS A 9 -6.157 -3.613 5.842 1.00 1.00 C ATOM 132 CD LYS A 9 -5.428 -3.882 7.200 1.00 1.00 C ATOM 133 CE LYS A 9 -4.552 -5.169 7.141 1.00 1.00 C ATOM 134 NZ LYS A 9 -5.430 -6.372 7.298 1.00 1.00 N ATOM 0 H LYS A 9 -7.034 -2.623 3.216 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.296 -2.649 2.961 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -4.198 -2.791 5.382 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.528 -1.761 4.892 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -7.079 -3.057 6.009 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -6.434 -4.554 5.366 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.801 -3.027 7.452 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.166 -3.981 7.996 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -4.017 -5.216 6.192 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -3.800 -5.148 7.930 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -4.849 -7.233 7.259 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -5.921 -6.326 8.214 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -6.131 -6.393 6.530 1.00 1.00 H new ATOM 148 N SER A 10 -5.543 -5.540 3.573 1.00 1.00 N ATOM 149 CA SER A 10 -5.334 -7.021 3.606 1.00 1.00 C ATOM 150 C SER A 10 -4.348 -7.414 2.501 1.00 1.00 C ATOM 151 O SER A 10 -3.531 -8.295 2.676 1.00 1.00 O ATOM 152 CB SER A 10 -6.684 -7.691 3.397 1.00 1.00 C ATOM 153 OG SER A 10 -7.246 -6.876 2.379 1.00 1.00 O ATOM 0 H SER A 10 -6.523 -5.258 3.599 1.00 1.00 H new ATOM 0 HA SER A 10 -4.918 -7.339 4.562 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.583 -8.730 3.083 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.288 -7.690 4.304 1.00 1.00 H new ATOM 0 HG SER A 10 -7.849 -7.414 1.825 1.00 1.00 H new ATOM 159 N ARG A 11 -4.441 -6.734 1.385 1.00 1.00 N ATOM 160 CA ARG A 11 -3.537 -7.037 0.250 1.00 1.00 C ATOM 161 C ARG A 11 -2.186 -6.382 0.529 1.00 1.00 C ATOM 162 O ARG A 11 -1.159 -6.804 0.044 1.00 1.00 O ATOM 163 CB ARG A 11 -4.173 -6.458 -1.011 1.00 1.00 C ATOM 164 CG ARG A 11 -3.617 -7.157 -2.252 1.00 1.00 C ATOM 165 CD ARG A 11 -4.008 -8.653 -2.241 1.00 1.00 C ATOM 166 NE ARG A 11 -3.333 -9.282 -3.425 1.00 1.00 N ATOM 167 CZ ARG A 11 -4.000 -10.011 -4.269 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.572 -9.388 -5.251 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.048 -11.294 -4.069 1.00 1.00 N ATOM 0 H ARG A 11 -5.108 -5.981 1.218 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.387 -8.109 0.121 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.255 -6.580 -0.970 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.975 -5.388 -1.068 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -4.004 -6.679 -3.152 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.532 -7.057 -2.279 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.689 -9.130 -1.314 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.090 -8.771 -2.304 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.334 -9.135 -3.569 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.486 -8.375 -5.332 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.109 -9.911 -5.943 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.570 -11.703 -3.266 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.564 -11.892 -4.715 1.00 1.00 H new ATOM 183 N CYS A 12 -2.261 -5.358 1.325 1.00 1.00 N ATOM 184 CA CYS A 12 -1.107 -4.535 1.772 1.00 1.00 C ATOM 185 C CYS A 12 -0.810 -4.972 3.212 1.00 1.00 C ATOM 186 O CYS A 12 -0.371 -4.199 4.043 1.00 1.00 O ATOM 187 CB CYS A 12 -1.572 -3.131 1.722 1.00 1.00 C ATOM 188 SG CYS A 12 -2.505 -2.692 0.249 1.00 1.00 S ATOM 0 H CYS A 12 -3.148 -5.036 1.712 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.208 -4.645 1.166 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.192 -2.938 2.597 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.705 -2.474 1.794 1.00 1.00 H new ATOM 193 N THR A 13 -1.082 -6.230 3.448 1.00 1.00 N ATOM 194 CA THR A 13 -0.846 -6.793 4.802 1.00 1.00 C ATOM 195 C THR A 13 0.633 -6.626 5.099 1.00 1.00 C ATOM 196 O THR A 13 1.417 -6.350 4.215 1.00 1.00 O ATOM 197 CB THR A 13 -1.296 -8.288 4.788 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.841 -8.864 6.012 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.666 -9.066 3.625 1.00 1.00 C ATOM 0 H THR A 13 -1.456 -6.886 2.762 1.00 1.00 H new ATOM 0 HA THR A 13 -1.414 -6.288 5.583 1.00 1.00 H new ATOM 0 HB THR A 13 -2.379 -8.338 4.672 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.381 -9.709 5.825 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.006 -10.101 3.653 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.964 -8.612 2.680 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.420 -9.038 3.715 1.00 1.00 H new ATOM 207 N ALA A 14 1.018 -6.813 6.319 1.00 1.00 N ATOM 208 CA ALA A 14 2.462 -6.655 6.668 1.00 1.00 C ATOM 209 C ALA A 14 3.295 -7.519 5.725 1.00 1.00 C ATOM 210 O ALA A 14 4.455 -7.269 5.470 1.00 1.00 O ATOM 211 CB ALA A 14 2.679 -7.091 8.120 1.00 1.00 C ATOM 0 H ALA A 14 0.406 -7.068 7.094 1.00 1.00 H new ATOM 0 HA ALA A 14 2.766 -5.614 6.563 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.731 -6.978 8.380 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.073 -6.471 8.781 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.387 -8.135 8.234 1.00 1.00 H new ATOM 217 N PHE A 15 2.634 -8.525 5.230 1.00 1.00 N ATOM 218 CA PHE A 15 3.278 -9.490 4.297 1.00 1.00 C ATOM 219 C PHE A 15 3.569 -8.857 2.920 1.00 1.00 C ATOM 220 O PHE A 15 4.543 -9.211 2.286 1.00 1.00 O ATOM 221 CB PHE A 15 2.349 -10.727 4.089 1.00 1.00 C ATOM 222 CG PHE A 15 1.431 -11.063 5.297 1.00 1.00 C ATOM 223 CD1 PHE A 15 1.709 -10.694 6.606 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.263 -11.769 5.057 1.00 1.00 C ATOM 225 CE1 PHE A 15 0.848 -11.018 7.633 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.598 -12.094 6.083 1.00 1.00 C ATOM 227 CZ PHE A 15 -0.306 -11.719 7.373 1.00 1.00 C ATOM 0 H PHE A 15 1.655 -8.724 5.436 1.00 1.00 H new ATOM 0 HA PHE A 15 4.224 -9.790 4.747 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.724 -10.551 3.214 1.00 1.00 H new ATOM 0 HB3 PHE A 15 2.969 -11.596 3.869 1.00 1.00 H new ATOM 0 HD1 PHE A 15 2.613 -10.145 6.823 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.023 -12.070 4.048 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.081 -10.720 8.645 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.503 -12.644 5.873 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.979 -11.974 8.178 1.00 1.00 H new ATOM 237 N GLN A 16 2.734 -7.939 2.496 1.00 1.00 N ATOM 238 CA GLN A 16 2.950 -7.287 1.143 1.00 1.00 C ATOM 239 C GLN A 16 3.435 -5.846 1.298 1.00 1.00 C ATOM 240 O GLN A 16 4.098 -5.290 0.445 1.00 1.00 O ATOM 241 CB GLN A 16 1.596 -7.400 0.391 1.00 1.00 C ATOM 242 CG GLN A 16 1.127 -8.856 0.562 1.00 1.00 C ATOM 243 CD GLN A 16 0.786 -9.524 -0.750 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.321 -9.499 -1.243 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.719 -10.154 -1.379 1.00 1.00 N ATOM 0 H GLN A 16 1.919 -7.609 3.013 1.00 1.00 H new ATOM 0 HA GLN A 16 3.734 -7.783 0.570 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.864 -6.705 0.802 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.715 -7.151 -0.664 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.909 -9.428 1.062 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.252 -8.876 1.212 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.661 -10.192 -0.989 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.515 -10.614 -2.266 1.00 1.00 H new ATOM 254 N CYS A 17 3.077 -5.289 2.410 1.00 1.00 N ATOM 255 CA CYS A 17 3.451 -3.874 2.795 1.00 1.00 C ATOM 256 C CYS A 17 4.978 -3.681 2.699 1.00 1.00 C ATOM 257 O CYS A 17 5.526 -2.601 2.573 1.00 1.00 O ATOM 258 CB CYS A 17 2.992 -3.629 4.220 1.00 1.00 C ATOM 259 SG CYS A 17 3.018 -1.963 4.935 1.00 1.00 S ATOM 0 H CYS A 17 2.513 -5.766 3.113 1.00 1.00 H new ATOM 0 HA CYS A 17 2.971 -3.168 2.117 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.967 -3.992 4.292 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.600 -4.263 4.865 1.00 1.00 H new ATOM 264 N LYS A 18 5.657 -4.777 2.779 1.00 1.00 N ATOM 265 CA LYS A 18 7.147 -4.718 2.696 1.00 1.00 C ATOM 266 C LYS A 18 7.671 -5.585 1.542 1.00 1.00 C ATOM 267 O LYS A 18 8.855 -5.839 1.452 1.00 1.00 O ATOM 268 CB LYS A 18 7.652 -5.160 4.083 1.00 1.00 C ATOM 269 CG LYS A 18 9.196 -5.019 4.215 1.00 1.00 C ATOM 270 CD LYS A 18 9.540 -4.504 5.632 1.00 1.00 C ATOM 271 CE LYS A 18 9.036 -5.476 6.724 1.00 1.00 C ATOM 272 NZ LYS A 18 9.107 -4.808 8.064 1.00 1.00 N ATOM 0 H LYS A 18 5.259 -5.709 2.897 1.00 1.00 H new ATOM 0 HA LYS A 18 7.516 -3.718 2.467 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.166 -4.561 4.853 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.367 -6.197 4.259 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.678 -5.981 4.038 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.576 -4.329 3.462 1.00 1.00 H new ATOM 0 HD2 LYS A 18 10.619 -4.380 5.723 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.092 -3.522 5.782 1.00 1.00 H new ATOM 0 HE2 LYS A 18 8.011 -5.778 6.511 1.00 1.00 H new ATOM 0 HE3 LYS A 18 9.641 -6.382 6.726 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 8.768 -5.463 8.797 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 10.091 -4.541 8.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 8.511 -3.956 8.059 1.00 1.00 H new ATOM 286 N HIS A 19 6.780 -6.010 0.689 1.00 1.00 N ATOM 287 CA HIS A 19 7.178 -6.861 -0.469 1.00 1.00 C ATOM 288 C HIS A 19 6.442 -6.517 -1.767 1.00 1.00 C ATOM 289 O HIS A 19 7.034 -6.383 -2.819 1.00 1.00 O ATOM 290 CB HIS A 19 6.921 -8.331 -0.090 1.00 1.00 C ATOM 291 CG HIS A 19 7.935 -8.770 0.951 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.189 -8.881 0.639 1.00 1.00 N ATOM 293 CD2 HIS A 19 7.736 -9.097 2.266 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.698 -9.270 1.771 1.00 1.00 C ATOM 295 NE2 HIS A 19 8.889 -9.420 2.790 1.00 1.00 N ATOM 0 H HIS A 19 5.783 -5.802 0.745 1.00 1.00 H new ATOM 0 HA HIS A 19 8.233 -6.677 -0.671 1.00 1.00 H new ATOM 0 HB2 HIS A 19 5.910 -8.446 0.301 1.00 1.00 H new ATOM 0 HB3 HIS A 19 6.995 -8.964 -0.974 1.00 1.00 H new ATOM 0 HD2 HIS A 19 6.787 -9.089 2.782 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.756 -9.464 1.868 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.103 -9.712 3.743 1.00 1.00 H new ATOM 303 N SER A 20 5.157 -6.368 -1.674 1.00 1.00 N ATOM 304 CA SER A 20 4.344 -6.048 -2.882 1.00 1.00 C ATOM 305 C SER A 20 4.224 -4.559 -3.221 1.00 1.00 C ATOM 306 O SER A 20 3.213 -3.936 -2.942 1.00 1.00 O ATOM 307 CB SER A 20 2.964 -6.605 -2.667 1.00 1.00 C ATOM 308 OG SER A 20 3.182 -7.927 -2.187 1.00 1.00 O ATOM 0 H SER A 20 4.626 -6.454 -0.808 1.00 1.00 H new ATOM 0 HA SER A 20 4.865 -6.495 -3.728 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.404 -6.009 -1.947 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.389 -6.609 -3.593 1.00 1.00 H new ATOM 0 HG SER A 20 3.065 -8.565 -2.921 1.00 1.00 H new ATOM 314 N MET A 21 5.231 -4.010 -3.844 1.00 1.00 N ATOM 315 CA MET A 21 5.146 -2.553 -4.192 1.00 1.00 C ATOM 316 C MET A 21 3.941 -2.272 -5.039 1.00 1.00 C ATOM 317 O MET A 21 3.554 -1.136 -5.104 1.00 1.00 O ATOM 318 CB MET A 21 6.414 -2.109 -4.955 1.00 1.00 C ATOM 319 CG MET A 21 7.509 -1.685 -3.951 1.00 1.00 C ATOM 320 SD MET A 21 8.214 -0.039 -4.226 1.00 1.00 S ATOM 321 CE MET A 21 6.691 0.943 -4.130 1.00 1.00 C ATOM 0 H MET A 21 6.089 -4.487 -4.123 1.00 1.00 H new ATOM 0 HA MET A 21 5.063 -1.994 -3.260 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.777 -2.925 -5.580 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.177 -1.279 -5.620 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.090 -1.720 -2.945 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.315 -2.418 -3.986 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.576 1.527 -5.043 1.00 1.00 H new ATOM 0 HE2 MET A 21 5.836 0.277 -4.015 1.00 1.00 H new ATOM 0 HE3 MET A 21 6.745 1.615 -3.274 1.00 1.00 H new HETATM 331 N DNP A 22 3.337 -3.245 -5.657 1.00 1.00 N HETATM 332 CA DNP A 22 2.144 -2.857 -6.472 1.00 1.00 C HETATM 333 CB DNP A 22 1.493 -4.073 -7.072 1.00 1.00 C HETATM 334 NG DNP A 22 2.552 -4.863 -7.766 1.00 1.00 N HETATM 335 C DNP A 22 1.141 -2.191 -5.531 1.00 1.00 C HETATM 336 O DNP A 22 0.615 -1.149 -5.862 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.121 -5.477 -8.457 1.00 1.00 H new HETATM 0 HG2 DNP A 22 3.199 -4.228 -8.233 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.061 -5.424 -7.083 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.016 -4.672 -6.297 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.712 -3.781 -7.775 1.00 1.00 H new HETATM 0 HA DNP A 22 2.452 -2.189 -7.277 1.00 1.00 H new HETATM 0 H DNP A 22 3.601 -4.227 -5.574 1.00 1.00 H new ATOM 344 N TYR A 23 0.919 -2.786 -4.381 1.00 1.00 N ATOM 345 CA TYR A 23 -0.061 -2.148 -3.461 1.00 1.00 C ATOM 346 C TYR A 23 0.722 -1.047 -2.713 1.00 1.00 C ATOM 347 O TYR A 23 0.290 0.082 -2.555 1.00 1.00 O ATOM 348 CB TYR A 23 -0.637 -3.253 -2.462 1.00 1.00 C ATOM 349 CG TYR A 23 -0.806 -4.636 -3.138 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.554 -4.801 -4.288 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.210 -5.753 -2.585 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.704 -6.046 -4.871 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.359 -6.992 -3.168 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.106 -7.154 -4.311 1.00 1.00 C ATOM 355 OH TYR A 23 -1.256 -8.410 -4.866 1.00 1.00 O ATOM 0 H TYR A 23 1.355 -3.648 -4.054 1.00 1.00 H new ATOM 0 HA TYR A 23 -0.915 -1.716 -3.982 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.033 -3.350 -1.608 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.601 -2.921 -2.076 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.030 -3.943 -4.739 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.379 -5.654 -1.685 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.293 -6.150 -5.770 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.119 -7.851 -2.720 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.591 -9.019 -4.481 1.00 1.00 H new ATOM 365 N ARG A 24 1.898 -1.433 -2.308 1.00 1.00 N ATOM 366 CA ARG A 24 2.863 -0.583 -1.553 1.00 1.00 C ATOM 367 C ARG A 24 3.543 0.507 -2.395 1.00 1.00 C ATOM 368 O ARG A 24 4.633 0.962 -2.114 1.00 1.00 O ATOM 369 CB ARG A 24 3.871 -1.567 -0.974 1.00 1.00 C ATOM 370 CG ARG A 24 3.876 -1.544 0.497 1.00 1.00 C ATOM 371 CD ARG A 24 4.510 -0.268 1.072 1.00 1.00 C ATOM 372 NE ARG A 24 5.647 0.176 0.221 1.00 1.00 N ATOM 373 CZ ARG A 24 6.844 0.114 0.700 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.157 -0.996 1.288 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.630 1.139 0.567 1.00 1.00 N ATOM 0 H ARG A 24 2.253 -2.373 -2.484 1.00 1.00 H new ATOM 0 HA ARG A 24 2.343 -0.008 -0.787 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.636 -2.573 -1.321 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.867 -1.326 -1.344 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.852 -1.631 0.860 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.420 -2.413 0.867 1.00 1.00 H new ATOM 0 HD2 ARG A 24 3.762 0.522 1.131 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.859 -0.454 2.088 1.00 1.00 H new ATOM 0 HE ARG A 24 5.483 0.523 -0.724 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.474 -1.751 1.349 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.087 -1.116 1.690 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.299 1.977 0.090 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.579 1.106 0.940 1.00 1.00 H new ATOM 389 N LEU A 25 2.854 0.890 -3.416 1.00 1.00 N ATOM 390 CA LEU A 25 3.325 1.952 -4.363 1.00 1.00 C ATOM 391 C LEU A 25 2.429 3.143 -4.195 1.00 1.00 C ATOM 392 O LEU A 25 2.805 4.155 -3.645 1.00 1.00 O ATOM 393 CB LEU A 25 3.228 1.401 -5.774 1.00 1.00 C ATOM 394 CG LEU A 25 3.322 2.448 -6.926 1.00 1.00 C ATOM 395 CD1 LEU A 25 4.617 3.280 -6.820 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.354 1.683 -8.264 1.00 1.00 C ATOM 0 H LEU A 25 1.942 0.501 -3.654 1.00 1.00 H new ATOM 0 HA LEU A 25 4.356 2.245 -4.167 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.022 0.667 -5.911 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.282 0.869 -5.870 1.00 1.00 H new ATOM 0 HG LEU A 25 2.466 3.120 -6.861 1.00 1.00 H new ATOM 0 HD11 LEU A 25 4.654 4.001 -7.637 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.632 3.809 -5.867 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.481 2.618 -6.881 1.00 1.00 H new ATOM 0 HD21 LEU A 25 3.420 2.394 -9.088 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.221 1.022 -8.285 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.444 1.091 -8.367 1.00 1.00 H new ATOM 408 N SER A 26 1.247 2.989 -4.700 1.00 1.00 N ATOM 409 CA SER A 26 0.276 4.095 -4.585 1.00 1.00 C ATOM 410 C SER A 26 -1.091 3.481 -4.357 1.00 1.00 C ATOM 411 O SER A 26 -2.092 4.148 -4.552 1.00 1.00 O ATOM 412 CB SER A 26 0.318 4.919 -5.881 1.00 1.00 C ATOM 413 OG SER A 26 -0.479 6.052 -5.564 1.00 1.00 O ATOM 0 H SER A 26 0.914 2.154 -5.182 1.00 1.00 H new ATOM 0 HA SER A 26 0.510 4.761 -3.754 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.336 5.203 -6.146 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.088 4.363 -6.726 1.00 1.00 H new ATOM 0 HG SER A 26 -0.516 6.652 -6.338 1.00 1.00 H new ATOM 419 N PHE A 27 -1.122 2.227 -3.957 1.00 1.00 N ATOM 420 CA PHE A 27 -2.505 1.665 -3.742 1.00 1.00 C ATOM 421 C PHE A 27 -2.863 1.740 -2.264 1.00 1.00 C ATOM 422 O PHE A 27 -3.993 2.047 -1.944 1.00 1.00 O ATOM 423 CB PHE A 27 -2.615 0.198 -4.146 1.00 1.00 C ATOM 424 CG PHE A 27 -2.205 -0.132 -5.598 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.588 0.763 -6.463 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.467 -1.409 -6.057 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.248 0.376 -7.740 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.128 -1.793 -7.330 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.518 -0.902 -8.171 1.00 1.00 C ATOM 0 H PHE A 27 -0.328 1.611 -3.782 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.176 2.259 -4.362 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -1.996 -0.393 -3.471 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.646 -0.124 -3.997 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.374 1.768 -6.132 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -2.948 -2.119 -5.401 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -0.768 1.078 -8.405 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.342 -2.796 -7.668 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.249 -1.202 -9.173 1.00 1.00 H new ATOM 439 N CYS A 28 -1.902 1.462 -1.422 1.00 1.00 N ATOM 440 CA CYS A 28 -2.157 1.509 0.051 1.00 1.00 C ATOM 441 C CYS A 28 -1.355 2.748 0.533 1.00 1.00 C ATOM 442 O CYS A 28 -0.572 2.686 1.468 1.00 1.00 O ATOM 443 CB CYS A 28 -1.603 0.208 0.690 1.00 1.00 C ATOM 444 SG CYS A 28 -1.314 -1.204 -0.412 1.00 1.00 S ATOM 0 H CYS A 28 -0.952 1.204 -1.689 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.212 1.582 0.316 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.661 0.449 1.183 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.298 -0.108 1.468 1.00 1.00 H new ATOM 449 N ARG A 29 -1.610 3.835 -0.155 1.00 1.00 N ATOM 450 CA ARG A 29 -0.977 5.168 0.105 1.00 1.00 C ATOM 451 C ARG A 29 -0.609 5.357 1.571 1.00 1.00 C ATOM 452 O ARG A 29 0.538 5.475 1.959 1.00 1.00 O ATOM 453 CB ARG A 29 -1.944 6.298 -0.245 1.00 1.00 C ATOM 454 CG ARG A 29 -1.578 7.186 -1.449 1.00 1.00 C ATOM 455 CD ARG A 29 -1.789 6.524 -2.778 1.00 1.00 C ATOM 456 NE ARG A 29 -1.941 7.612 -3.809 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.964 7.532 -4.603 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.015 6.480 -5.358 1.00 1.00 N ATOM 459 NH2 ARG A 29 -3.850 8.480 -4.592 1.00 1.00 N ATOM 0 H ARG A 29 -2.271 3.850 -0.932 1.00 1.00 H new ATOM 0 HA ARG A 29 -0.079 5.197 -0.513 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.924 5.859 -0.434 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -2.046 6.940 0.630 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -2.174 8.098 -1.410 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.533 7.484 -1.364 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -0.945 5.879 -3.023 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.677 5.892 -2.754 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.270 8.377 -3.880 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -2.277 5.778 -5.304 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -3.793 6.354 -6.006 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -3.738 9.276 -3.964 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -4.659 8.429 -5.211 1.00 1.00 H new ATOM 473 N LYS A 30 -1.687 5.348 2.304 1.00 1.00 N ATOM 474 CA LYS A 30 -1.642 5.533 3.779 1.00 1.00 C ATOM 475 C LYS A 30 -1.566 4.192 4.443 1.00 1.00 C ATOM 476 O LYS A 30 -0.696 3.947 5.253 1.00 1.00 O ATOM 477 CB LYS A 30 -2.922 6.280 4.202 1.00 1.00 C ATOM 478 CG LYS A 30 -2.901 7.698 3.604 1.00 1.00 C ATOM 479 CD LYS A 30 -2.064 8.585 4.549 1.00 1.00 C ATOM 480 CE LYS A 30 -1.854 9.990 3.972 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.213 10.815 5.029 1.00 1.00 N ATOM 0 H LYS A 30 -2.626 5.216 1.928 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.767 6.111 4.075 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.804 5.740 3.857 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.985 6.332 5.289 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.467 7.686 2.604 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.914 8.089 3.508 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.563 8.659 5.515 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.096 8.116 4.726 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.225 9.949 3.083 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.806 10.426 3.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.056 11.778 4.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.833 10.854 5.863 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.301 10.391 5.295 1.00 1.00 H new ATOM 495 N THR A 31 -2.510 3.381 4.056 1.00 1.00 N ATOM 496 CA THR A 31 -2.620 2.001 4.584 1.00 1.00 C ATOM 497 C THR A 31 -1.245 1.403 4.847 1.00 1.00 C ATOM 498 O THR A 31 -1.104 0.708 5.830 1.00 1.00 O ATOM 499 CB THR A 31 -3.430 1.181 3.564 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.777 1.527 3.861 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.444 -0.293 3.866 1.00 1.00 C ATOM 0 H THR A 31 -3.228 3.629 3.376 1.00 1.00 H new ATOM 0 HA THR A 31 -3.133 1.994 5.546 1.00 1.00 H new ATOM 0 HB THR A 31 -3.030 1.370 2.568 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.379 1.049 3.253 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.032 -0.814 3.110 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.423 -0.675 3.859 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.887 -0.459 4.848 1.00 1.00 H new ATOM 509 N CYS A 32 -0.273 1.653 4.009 1.00 1.00 N ATOM 510 CA CYS A 32 1.064 1.054 4.308 1.00 1.00 C ATOM 511 C CYS A 32 2.062 2.192 4.463 1.00 1.00 C ATOM 512 O CYS A 32 2.961 2.129 5.274 1.00 1.00 O ATOM 513 CB CYS A 32 1.489 0.124 3.177 1.00 1.00 C ATOM 514 SG CYS A 32 3.113 -0.634 3.420 1.00 1.00 S ATOM 0 H CYS A 32 -0.338 2.221 3.164 1.00 1.00 H new ATOM 0 HA CYS A 32 1.020 0.466 5.225 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.744 -0.664 3.069 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.497 0.685 2.243 1.00 1.00 H new ATOM 519 N GLY A 33 1.881 3.206 3.662 1.00 1.00 N ATOM 520 CA GLY A 33 2.807 4.374 3.737 1.00 1.00 C ATOM 521 C GLY A 33 3.670 4.323 2.502 1.00 1.00 C ATOM 522 O GLY A 33 4.875 4.178 2.579 1.00 1.00 O ATOM 0 H GLY A 33 1.140 3.278 2.965 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.248 5.309 3.780 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.418 4.326 4.638 1.00 1.00 H new ATOM 526 N THR A 34 3.027 4.437 1.382 1.00 1.00 N ATOM 527 CA THR A 34 3.760 4.403 0.111 1.00 1.00 C ATOM 528 C THR A 34 4.064 5.832 -0.378 1.00 1.00 C ATOM 529 O THR A 34 5.106 6.062 -0.964 1.00 1.00 O ATOM 530 CB THR A 34 2.878 3.630 -0.849 1.00 1.00 C ATOM 531 OG1 THR A 34 1.819 4.493 -1.217 1.00 1.00 O ATOM 532 CG2 THR A 34 2.080 2.498 -0.204 1.00 1.00 C ATOM 0 H THR A 34 2.017 4.553 1.299 1.00 1.00 H new ATOM 0 HA THR A 34 4.732 3.919 0.204 1.00 1.00 H new ATOM 0 HB THR A 34 3.549 3.261 -1.624 1.00 1.00 H new ATOM 0 HG1 THR A 34 1.887 4.706 -2.171 1.00 1.00 H new ATOM 0 HG21 THR A 34 1.477 1.999 -0.963 1.00 1.00 H new ATOM 0 HG22 THR A 34 2.766 1.779 0.245 1.00 1.00 H new ATOM 0 HG23 THR A 34 1.427 2.907 0.567 1.00 1.00 H new ATOM 540 N CYS A 35 3.140 6.726 -0.128 1.00 1.00 N ATOM 541 CA CYS A 35 3.271 8.148 -0.526 1.00 1.00 C ATOM 542 C CYS A 35 3.674 8.982 0.708 1.00 1.00 C ATOM 543 O CYS A 35 4.132 10.088 0.470 1.00 1.00 O ATOM 544 CB CYS A 35 1.937 8.566 -1.020 1.00 1.00 C ATOM 545 SG CYS A 35 0.702 8.464 0.295 1.00 1.00 S ATOM 546 OXT CYS A 35 3.493 8.477 1.809 1.00 1.00 O ATOM 0 H CYS A 35 2.268 6.511 0.356 1.00 1.00 H new ATOM 0 HA CYS A 35 4.031 8.291 -1.294 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.988 9.587 -1.398 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.639 7.932 -1.855 1.00 1.00 H new TER 551 CYS A 35