USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 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=-0.00134 X(o=-0.47,f=-0.51) USER MOD Set 1.2: A 20 SER OG : rot -170:sc= -0.471 USER MOD Set 2.1: A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -32:sc= 0.761 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0701 (180deg=-0.46) USER MOD Single : A 10 SER OG : rot 180:sc= -0.391 USER MOD Single : A 13 THR OG1 : rot -142:sc= 1.52 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.057) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 21 MET CE :methyl -160:sc= -6.05! (180deg=-7.52!) USER MOD Single : A 22 DNP NG :NH3+ 138:sc= -0.775 (180deg=-1.35) USER MOD Single : A 23 TYR OH : rot 167:sc= 0.753 USER MOD Single : A 26 SER OG : rot 180:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ -111:sc= -0.235 (180deg=-1.47!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.72 USER MOD Single : A 34 THR OG1 : rot 151:sc= 0.92 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.368 17.793 0.521 1.00 1.00 N ATOM 2 CA ARG A 1 0.153 16.413 0.285 1.00 1.00 C ATOM 3 C ARG A 1 -0.981 15.579 0.891 1.00 1.00 C ATOM 4 O ARG A 1 -0.978 15.328 2.078 1.00 1.00 O ATOM 5 CB ARG A 1 1.512 16.214 1.053 1.00 1.00 C ATOM 6 CG ARG A 1 2.136 14.839 0.702 1.00 1.00 C ATOM 7 CD ARG A 1 3.345 14.557 1.621 1.00 1.00 C ATOM 8 NE ARG A 1 3.892 13.217 1.228 1.00 1.00 N ATOM 9 CZ ARG A 1 5.110 13.035 0.823 1.00 1.00 C ATOM 10 NH1 ARG A 1 5.647 13.931 0.054 1.00 1.00 N ATOM 11 NH2 ARG A 1 5.702 11.952 1.224 1.00 1.00 N ATOM 0 H1 ARG A 1 0.312 18.488 0.153 1.00 1.00 H new ATOM 0 H2 ARG A 1 -1.279 17.908 0.033 1.00 1.00 H new ATOM 0 H3 ARG A 1 -0.500 17.944 1.541 1.00 1.00 H new ATOM 0 HA ARG A 1 0.377 16.161 -0.752 1.00 1.00 H new ATOM 0 HB2 ARG A 1 2.206 17.013 0.790 1.00 1.00 H new ATOM 0 HB3 ARG A 1 1.342 16.280 2.128 1.00 1.00 H new ATOM 0 HG2 ARG A 1 1.390 14.052 0.817 1.00 1.00 H new ATOM 0 HG3 ARG A 1 2.452 14.829 -0.341 1.00 1.00 H new ATOM 0 HD2 ARG A 1 4.104 15.331 1.508 1.00 1.00 H new ATOM 0 HD3 ARG A 1 3.042 14.558 2.668 1.00 1.00 H new ATOM 0 HE ARG A 1 3.274 12.407 1.282 1.00 1.00 H new ATOM 0 HH11 ARG A 1 5.112 14.756 -0.219 1.00 1.00 H new ATOM 0 HH12 ARG A 1 6.604 13.811 -0.278 1.00 1.00 H new ATOM 0 HH21 ARG A 1 5.208 11.295 1.828 1.00 1.00 H new ATOM 0 HH22 ARG A 1 6.661 11.758 0.935 1.00 1.00 H new ATOM 27 N SER A 2 -1.915 15.205 0.059 1.00 1.00 N ATOM 28 CA SER A 2 -3.086 14.399 0.516 1.00 1.00 C ATOM 29 C SER A 2 -3.118 13.091 -0.286 1.00 1.00 C ATOM 30 O SER A 2 -3.242 13.132 -1.493 1.00 1.00 O ATOM 31 CB SER A 2 -4.343 15.240 0.261 1.00 1.00 C ATOM 32 OG SER A 2 -3.965 16.567 0.641 1.00 1.00 O ATOM 0 H SER A 2 -1.917 15.428 -0.936 1.00 1.00 H new ATOM 0 HA SER A 2 -3.026 14.148 1.575 1.00 1.00 H new ATOM 0 HB2 SER A 2 -4.645 15.197 -0.786 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.187 14.883 0.851 1.00 1.00 H new ATOM 0 HG SER A 2 -4.722 17.174 0.505 1.00 1.00 H new ATOM 38 N CYS A 3 -3.003 11.985 0.393 1.00 1.00 N ATOM 39 CA CYS A 3 -3.014 10.660 -0.237 1.00 1.00 C ATOM 40 C CYS A 3 -4.049 9.881 0.563 1.00 1.00 C ATOM 41 O CYS A 3 -4.288 10.187 1.718 1.00 1.00 O ATOM 42 CB CYS A 3 -1.612 10.148 -0.090 1.00 1.00 C ATOM 43 SG CYS A 3 -0.886 10.371 1.557 1.00 1.00 S ATOM 0 H CYS A 3 -2.897 11.958 1.407 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.277 10.610 -1.293 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.601 9.086 -0.335 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.979 10.650 -0.821 1.00 1.00 H new ATOM 48 N ILE A 4 -4.613 8.918 -0.094 1.00 1.00 N ATOM 49 CA ILE A 4 -5.647 8.039 0.504 1.00 1.00 C ATOM 50 C ILE A 4 -5.453 6.591 0.040 1.00 1.00 C ATOM 51 O ILE A 4 -5.057 6.351 -1.085 1.00 1.00 O ATOM 52 CB ILE A 4 -7.047 8.581 0.071 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.236 8.534 -1.486 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.218 10.039 0.538 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.932 7.211 -1.890 1.00 1.00 C ATOM 0 H ILE A 4 -4.390 8.694 -1.064 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.567 8.045 1.591 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.796 7.939 0.535 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.833 9.385 -1.815 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.268 8.613 -1.982 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.197 10.407 0.231 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.137 10.085 1.624 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.441 10.658 0.090 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.061 7.183 -2.972 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.319 6.367 -1.576 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.907 7.151 -1.407 1.00 1.00 H new ATOM 67 N ASP A 5 -5.739 5.681 0.918 1.00 1.00 N ATOM 68 CA ASP A 5 -5.618 4.239 0.611 1.00 1.00 C ATOM 69 C ASP A 5 -6.862 3.881 -0.189 1.00 1.00 C ATOM 70 O ASP A 5 -7.905 4.506 -0.108 1.00 1.00 O ATOM 71 CB ASP A 5 -5.659 3.375 1.866 1.00 1.00 C ATOM 72 CG ASP A 5 -4.674 3.913 2.867 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.520 3.795 2.556 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.056 4.417 3.904 1.00 1.00 O ATOM 0 H ASP A 5 -6.061 5.884 1.864 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.674 4.063 0.096 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.663 3.375 2.290 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.417 2.341 1.619 1.00 1.00 H new ATOM 79 N THR A 6 -6.693 2.852 -0.955 1.00 1.00 N ATOM 80 CA THR A 6 -7.818 2.370 -1.800 1.00 1.00 C ATOM 81 C THR A 6 -7.687 0.859 -1.886 1.00 1.00 C ATOM 82 O THR A 6 -8.105 0.240 -2.848 1.00 1.00 O ATOM 83 CB THR A 6 -7.659 3.119 -3.145 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.644 2.632 -4.037 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.334 2.804 -3.860 1.00 1.00 C ATOM 0 H THR A 6 -5.827 2.320 -1.036 1.00 1.00 H new ATOM 0 HA THR A 6 -8.821 2.568 -1.421 1.00 1.00 H new ATOM 0 HB THR A 6 -7.724 4.182 -2.912 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.827 1.690 -3.839 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.284 3.360 -4.796 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.499 3.092 -3.222 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.279 1.736 -4.070 1.00 1.00 H new ATOM 93 N ILE A 7 -7.110 0.337 -0.847 1.00 1.00 N ATOM 94 CA ILE A 7 -6.878 -1.125 -0.738 1.00 1.00 C ATOM 95 C ILE A 7 -7.466 -1.561 0.615 1.00 1.00 C ATOM 96 O ILE A 7 -7.613 -0.738 1.498 1.00 1.00 O ATOM 97 CB ILE A 7 -5.344 -1.276 -0.855 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.847 -2.736 -0.909 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.658 -0.609 0.334 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.100 -3.337 -2.302 1.00 1.00 C ATOM 0 H ILE A 7 -6.780 0.877 -0.047 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.349 -1.751 -1.496 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.089 -0.801 -1.802 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.782 -2.773 -0.678 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.359 -3.329 -0.151 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.578 -0.722 0.241 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.912 0.451 0.353 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -4.994 -1.079 1.258 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.744 -4.367 -2.324 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.168 -3.318 -2.518 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.567 -2.753 -3.052 1.00 1.00 H new ATOM 112 N PRO A 8 -7.798 -2.815 0.773 1.00 1.00 N ATOM 113 CA PRO A 8 -7.828 -3.505 2.084 1.00 1.00 C ATOM 114 C PRO A 8 -6.436 -3.602 2.696 1.00 1.00 C ATOM 115 O PRO A 8 -5.541 -4.195 2.123 1.00 1.00 O ATOM 116 CB PRO A 8 -8.451 -4.884 1.815 1.00 1.00 C ATOM 117 CG PRO A 8 -7.900 -5.140 0.402 1.00 1.00 C ATOM 118 CD PRO A 8 -8.210 -3.803 -0.265 1.00 1.00 C ATOM 0 HA PRO A 8 -8.417 -2.953 2.817 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.128 -5.637 2.534 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.540 -4.864 1.843 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.833 -5.363 0.407 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.397 -5.975 -0.092 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.651 -3.674 -1.192 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.267 -3.711 -0.515 1.00 1.00 H new ATOM 126 N LYS A 9 -6.294 -3.013 3.857 1.00 1.00 N ATOM 127 CA LYS A 9 -4.992 -3.028 4.600 1.00 1.00 C ATOM 128 C LYS A 9 -4.545 -4.467 4.690 1.00 1.00 C ATOM 129 O LYS A 9 -3.384 -4.803 4.754 1.00 1.00 O ATOM 130 CB LYS A 9 -5.201 -2.466 6.016 1.00 1.00 C ATOM 131 CG LYS A 9 -3.845 -2.398 6.763 1.00 1.00 C ATOM 132 CD LYS A 9 -3.522 -3.638 7.608 1.00 1.00 C ATOM 133 CE LYS A 9 -2.031 -3.516 8.040 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.814 -2.240 8.816 1.00 1.00 N ATOM 0 H LYS A 9 -7.043 -2.510 4.333 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.246 -2.419 4.089 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.645 -1.472 5.960 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.898 -3.096 6.567 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.049 -2.254 6.033 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.845 -1.522 7.411 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.174 -3.691 8.480 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.684 -4.550 7.033 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.751 -4.374 8.652 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.388 -3.528 7.160 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.900 -2.286 9.311 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.814 -1.432 8.162 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.578 -2.122 9.511 1.00 1.00 H new ATOM 148 N SER A 10 -5.546 -5.274 4.701 1.00 1.00 N ATOM 149 CA SER A 10 -5.423 -6.745 4.787 1.00 1.00 C ATOM 150 C SER A 10 -4.338 -7.218 3.803 1.00 1.00 C ATOM 151 O SER A 10 -3.548 -8.107 4.060 1.00 1.00 O ATOM 152 CB SER A 10 -6.799 -7.349 4.427 1.00 1.00 C ATOM 153 OG SER A 10 -7.741 -6.310 4.710 1.00 1.00 O ATOM 0 H SER A 10 -6.513 -4.953 4.650 1.00 1.00 H new ATOM 0 HA SER A 10 -5.134 -7.064 5.788 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.839 -7.644 3.378 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.006 -8.242 5.017 1.00 1.00 H new ATOM 0 HG SER A 10 -8.646 -6.623 4.502 1.00 1.00 H new ATOM 159 N ARG A 11 -4.351 -6.553 2.681 1.00 1.00 N ATOM 160 CA ARG A 11 -3.396 -6.857 1.598 1.00 1.00 C ATOM 161 C ARG A 11 -2.074 -6.221 1.968 1.00 1.00 C ATOM 162 O ARG A 11 -1.047 -6.785 1.670 1.00 1.00 O ATOM 163 CB ARG A 11 -3.973 -6.264 0.328 1.00 1.00 C ATOM 164 CG ARG A 11 -3.484 -6.978 -0.943 1.00 1.00 C ATOM 165 CD ARG A 11 -3.925 -8.461 -0.962 1.00 1.00 C ATOM 166 NE ARG A 11 -3.395 -9.084 -2.227 1.00 1.00 N ATOM 167 CZ ARG A 11 -4.145 -9.776 -3.030 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.856 -9.130 -3.902 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.121 -11.066 -2.903 1.00 1.00 N ATOM 0 H ARG A 11 -5.002 -5.796 2.472 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.234 -7.925 1.450 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.061 -6.315 0.371 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.705 -5.209 0.272 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.877 -6.468 -1.823 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.397 -6.919 -1.000 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.539 -8.985 -0.088 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.012 -8.537 -0.925 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.410 -8.958 -2.461 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.814 -8.112 -3.940 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.457 -9.641 -4.549 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.529 -11.498 -2.193 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.694 -11.649 -3.513 1.00 1.00 H new ATOM 183 N CYS A 12 -2.108 -5.087 2.617 1.00 1.00 N ATOM 184 CA CYS A 12 -0.810 -4.439 2.997 1.00 1.00 C ATOM 185 C CYS A 12 -0.476 -4.815 4.427 1.00 1.00 C ATOM 186 O CYS A 12 -0.105 -4.021 5.270 1.00 1.00 O ATOM 187 CB CYS A 12 -0.909 -2.919 2.885 1.00 1.00 C ATOM 188 SG CYS A 12 0.019 -2.276 1.482 1.00 1.00 S ATOM 0 H CYS A 12 -2.953 -4.589 2.896 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.030 -4.785 2.319 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -1.956 -2.631 2.788 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.537 -2.464 3.803 1.00 1.00 H new ATOM 193 N THR A 13 -0.640 -6.088 4.642 1.00 1.00 N ATOM 194 CA THR A 13 -0.346 -6.628 6.001 1.00 1.00 C ATOM 195 C THR A 13 1.175 -6.608 6.178 1.00 1.00 C ATOM 196 O THR A 13 1.906 -6.388 5.237 1.00 1.00 O ATOM 197 CB THR A 13 -0.955 -8.058 6.091 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.445 -8.597 7.307 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.517 -8.966 4.941 1.00 1.00 C ATOM 0 H THR A 13 -0.958 -6.769 3.952 1.00 1.00 H new ATOM 0 HA THR A 13 -0.787 -6.037 6.804 1.00 1.00 H new ATOM 0 HB THR A 13 -2.043 -8.002 6.045 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.244 -9.548 7.184 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.974 -9.949 5.059 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.833 -8.530 3.993 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.568 -9.067 4.950 1.00 1.00 H new ATOM 207 N ALA A 14 1.632 -6.842 7.368 1.00 1.00 N ATOM 208 CA ALA A 14 3.105 -6.831 7.634 1.00 1.00 C ATOM 209 C ALA A 14 3.850 -7.715 6.639 1.00 1.00 C ATOM 210 O ALA A 14 5.011 -7.521 6.334 1.00 1.00 O ATOM 211 CB ALA A 14 3.350 -7.334 9.062 1.00 1.00 C ATOM 0 H ALA A 14 1.050 -7.043 8.181 1.00 1.00 H new ATOM 0 HA ALA A 14 3.479 -5.813 7.522 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.420 -7.331 9.270 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.841 -6.680 9.770 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.963 -8.348 9.162 1.00 1.00 H new ATOM 217 N PHE A 15 3.103 -8.654 6.151 1.00 1.00 N ATOM 218 CA PHE A 15 3.646 -9.641 5.171 1.00 1.00 C ATOM 219 C PHE A 15 3.748 -9.103 3.743 1.00 1.00 C ATOM 220 O PHE A 15 4.514 -9.633 2.964 1.00 1.00 O ATOM 221 CB PHE A 15 2.744 -10.917 5.178 1.00 1.00 C ATOM 222 CG PHE A 15 1.980 -11.096 6.514 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.593 -10.883 7.738 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.650 -11.476 6.496 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.890 -11.045 8.913 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.053 -11.639 7.671 1.00 1.00 C ATOM 227 CZ PHE A 15 0.568 -11.423 8.879 1.00 1.00 C ATOM 0 H PHE A 15 2.120 -8.788 6.390 1.00 1.00 H new ATOM 0 HA PHE A 15 4.663 -9.869 5.489 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.028 -10.856 4.359 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.362 -11.796 4.996 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.631 -10.587 7.772 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.157 -11.647 5.551 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.378 -10.875 9.861 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.091 -11.936 7.643 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.018 -11.550 9.800 1.00 1.00 H new ATOM 237 N GLN A 16 2.977 -8.089 3.433 1.00 1.00 N ATOM 238 CA GLN A 16 3.004 -7.489 2.040 1.00 1.00 C ATOM 239 C GLN A 16 3.277 -5.980 2.086 1.00 1.00 C ATOM 240 O GLN A 16 3.467 -5.315 1.090 1.00 1.00 O ATOM 241 CB GLN A 16 1.674 -7.698 1.359 1.00 1.00 C ATOM 242 CG GLN A 16 1.121 -9.044 1.784 1.00 1.00 C ATOM 243 CD GLN A 16 0.422 -9.696 0.615 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.736 -9.492 0.321 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.110 -10.509 -0.106 1.00 1.00 N ATOM 0 H GLN A 16 2.325 -7.643 4.078 1.00 1.00 H new ATOM 0 HA GLN A 16 3.803 -7.987 1.490 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.981 -6.901 1.629 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.793 -7.663 0.276 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.928 -9.684 2.141 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.424 -8.917 2.613 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.086 -10.694 0.125 1.00 1.00 H new ATOM 0 HE22 GLN A 16 0.679 -10.968 -0.908 1.00 1.00 H new ATOM 254 N CYS A 17 3.295 -5.483 3.268 1.00 1.00 N ATOM 255 CA CYS A 17 3.548 -4.023 3.461 1.00 1.00 C ATOM 256 C CYS A 17 5.028 -3.719 3.154 1.00 1.00 C ATOM 257 O CYS A 17 5.380 -2.790 2.456 1.00 1.00 O ATOM 258 CB CYS A 17 3.186 -3.679 4.916 1.00 1.00 C ATOM 259 SG CYS A 17 3.081 -1.947 5.437 1.00 1.00 S ATOM 0 H CYS A 17 3.146 -6.015 4.125 1.00 1.00 H new ATOM 0 HA CYS A 17 2.942 -3.416 2.788 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.222 -4.141 5.128 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.921 -4.167 5.557 1.00 1.00 H new ATOM 264 N LYS A 18 5.894 -4.536 3.671 1.00 1.00 N ATOM 265 CA LYS A 18 7.364 -4.316 3.434 1.00 1.00 C ATOM 266 C LYS A 18 7.847 -5.465 2.524 1.00 1.00 C ATOM 267 O LYS A 18 8.999 -5.842 2.495 1.00 1.00 O ATOM 268 CB LYS A 18 8.036 -4.321 4.843 1.00 1.00 C ATOM 269 CG LYS A 18 9.597 -4.239 4.815 1.00 1.00 C ATOM 270 CD LYS A 18 10.112 -4.279 6.283 1.00 1.00 C ATOM 271 CE LYS A 18 11.553 -4.837 6.341 1.00 1.00 C ATOM 272 NZ LYS A 18 12.485 -4.029 5.493 1.00 1.00 N ATOM 0 H LYS A 18 5.662 -5.346 4.246 1.00 1.00 H new ATOM 0 HA LYS A 18 7.609 -3.376 2.939 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.651 -3.480 5.419 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.741 -5.229 5.369 1.00 1.00 H new ATOM 0 HG2 LYS A 18 10.011 -5.070 4.244 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.921 -3.322 4.323 1.00 1.00 H new ATOM 0 HD2 LYS A 18 10.087 -3.276 6.710 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.452 -4.900 6.889 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.904 -4.836 7.373 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.558 -5.873 6.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 13.465 -4.330 5.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 12.254 -4.173 4.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 12.385 -3.021 5.730 1.00 1.00 H new ATOM 286 N HIS A 19 6.902 -5.978 1.793 1.00 1.00 N ATOM 287 CA HIS A 19 7.163 -7.103 0.849 1.00 1.00 C ATOM 288 C HIS A 19 6.447 -6.848 -0.459 1.00 1.00 C ATOM 289 O HIS A 19 6.977 -7.026 -1.531 1.00 1.00 O ATOM 290 CB HIS A 19 6.670 -8.395 1.496 1.00 1.00 C ATOM 291 CG HIS A 19 7.837 -9.136 2.105 1.00 1.00 C ATOM 292 ND1 HIS A 19 8.615 -9.856 1.363 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.235 -9.170 3.414 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.459 -10.304 2.249 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.292 -9.934 3.496 1.00 1.00 N ATOM 0 H HIS A 19 5.934 -5.658 1.809 1.00 1.00 H new ATOM 0 HA HIS A 19 8.229 -7.187 0.638 1.00 1.00 H new ATOM 0 HB2 HIS A 19 5.929 -8.169 2.263 1.00 1.00 H new ATOM 0 HB3 HIS A 19 6.177 -9.021 0.752 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.759 -8.655 4.235 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.270 -10.959 1.966 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.844 -10.179 4.318 1.00 1.00 H new ATOM 303 N SER A 20 5.224 -6.436 -0.349 1.00 1.00 N ATOM 304 CA SER A 20 4.420 -6.158 -1.573 1.00 1.00 C ATOM 305 C SER A 20 4.114 -4.669 -1.699 1.00 1.00 C ATOM 306 O SER A 20 3.005 -4.211 -1.483 1.00 1.00 O ATOM 307 CB SER A 20 3.089 -6.897 -1.533 1.00 1.00 C ATOM 308 OG SER A 20 3.386 -8.252 -1.225 1.00 1.00 O ATOM 0 H SER A 20 4.740 -6.278 0.535 1.00 1.00 H new ATOM 0 HA SER A 20 5.014 -6.496 -2.422 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.428 -6.465 -0.782 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.575 -6.821 -2.491 1.00 1.00 H new ATOM 0 HG SER A 20 2.581 -8.798 -1.343 1.00 1.00 H new ATOM 314 N MET A 21 5.117 -3.933 -2.085 1.00 1.00 N ATOM 315 CA MET A 21 4.966 -2.452 -2.264 1.00 1.00 C ATOM 316 C MET A 21 3.860 -2.264 -3.287 1.00 1.00 C ATOM 317 O MET A 21 3.307 -1.199 -3.426 1.00 1.00 O ATOM 318 CB MET A 21 6.331 -1.899 -2.734 1.00 1.00 C ATOM 319 CG MET A 21 6.848 -2.677 -3.976 1.00 1.00 C ATOM 320 SD MET A 21 7.342 -1.674 -5.396 1.00 1.00 S ATOM 321 CE MET A 21 5.796 -0.738 -5.486 1.00 1.00 C ATOM 0 H MET A 21 6.049 -4.294 -2.288 1.00 1.00 H new ATOM 0 HA MET A 21 4.696 -1.916 -1.354 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.235 -0.841 -2.977 1.00 1.00 H new ATOM 0 HB3 MET A 21 7.057 -1.975 -1.924 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.701 -3.282 -3.670 1.00 1.00 H new ATOM 0 HG3 MET A 21 6.067 -3.366 -4.298 1.00 1.00 H new ATOM 0 HE1 MET A 21 5.693 -0.300 -6.479 1.00 1.00 H new ATOM 0 HE2 MET A 21 4.955 -1.405 -5.295 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.807 0.055 -4.739 1.00 1.00 H new HETATM 331 N DNP A 22 3.529 -3.318 -3.985 1.00 1.00 N HETATM 332 CA DNP A 22 2.438 -3.192 -4.996 1.00 1.00 C HETATM 333 CB DNP A 22 2.136 -4.527 -5.619 1.00 1.00 C HETATM 334 NG DNP A 22 2.033 -5.559 -4.528 1.00 1.00 N HETATM 335 C DNP A 22 1.189 -2.710 -4.272 1.00 1.00 C HETATM 336 O DNP A 22 0.251 -2.328 -4.924 1.00 1.00 O HETATM 0 HG3 DNP A 22 1.244 -6.178 -4.718 1.00 1.00 H new HETATM 0 HG2 DNP A 22 2.893 -6.106 -4.494 1.00 1.00 H new HETATM 0 HG1 DNP A 22 1.891 -5.094 -3.631 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.204 -4.479 -6.182 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.921 -4.801 -6.324 1.00 1.00 H new HETATM 0 HA DNP A 22 2.746 -2.498 -5.778 1.00 1.00 H new HETATM 0 H DNP A 22 3.955 -4.227 -3.805 1.00 1.00 H new ATOM 344 N TYR A 23 1.182 -2.770 -2.967 1.00 1.00 N ATOM 345 CA TYR A 23 -0.003 -2.287 -2.231 1.00 1.00 C ATOM 346 C TYR A 23 0.597 -1.090 -1.471 1.00 1.00 C ATOM 347 O TYR A 23 0.178 0.040 -1.630 1.00 1.00 O ATOM 348 CB TYR A 23 -0.498 -3.418 -1.278 1.00 1.00 C ATOM 349 CG TYR A 23 -0.665 -4.774 -1.988 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.288 -4.899 -3.217 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.194 -5.913 -1.364 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.443 -6.140 -3.805 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.346 -7.150 -1.951 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.973 -7.275 -3.171 1.00 1.00 C ATOM 355 OH TYR A 23 -1.142 -8.533 -3.709 1.00 1.00 O ATOM 0 H TYR A 23 1.942 -3.131 -2.390 1.00 1.00 H new ATOM 0 HA TYR A 23 -0.871 -2.014 -2.832 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.210 -3.529 -0.457 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.452 -3.124 -0.839 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.657 -4.018 -3.722 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.298 -5.833 -0.406 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.933 -6.223 -4.764 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.030 -8.030 -1.450 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.566 -9.171 -3.237 1.00 1.00 H new ATOM 365 N ARG A 24 1.601 -1.391 -0.694 1.00 1.00 N ATOM 366 CA ARG A 24 2.323 -0.390 0.142 1.00 1.00 C ATOM 367 C ARG A 24 2.924 0.783 -0.640 1.00 1.00 C ATOM 368 O ARG A 24 3.535 1.662 -0.069 1.00 1.00 O ATOM 369 CB ARG A 24 3.397 -1.194 0.914 1.00 1.00 C ATOM 370 CG ARG A 24 3.542 -0.608 2.305 1.00 1.00 C ATOM 371 CD ARG A 24 4.771 0.275 2.424 1.00 1.00 C ATOM 372 NE ARG A 24 5.707 -0.400 3.349 1.00 1.00 N ATOM 373 CZ ARG A 24 5.997 0.136 4.488 1.00 1.00 C ATOM 374 NH1 ARG A 24 5.089 0.097 5.408 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.166 0.667 4.620 1.00 1.00 N ATOM 0 H ARG A 24 1.967 -2.339 -0.602 1.00 1.00 H new ATOM 0 HA ARG A 24 1.620 0.107 0.811 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.111 -2.244 0.975 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.350 -1.154 0.386 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.653 -0.026 2.548 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.604 -1.416 3.034 1.00 1.00 H new ATOM 0 HD2 ARG A 24 5.234 0.423 1.448 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.501 1.261 2.802 1.00 1.00 H new ATOM 0 HE ARG A 24 6.125 -1.292 3.086 1.00 1.00 H new ATOM 0 HH11 ARG A 24 4.189 -0.344 5.218 1.00 1.00 H new ATOM 0 HH12 ARG A 24 5.273 0.507 6.324 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.823 0.653 3.840 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.432 1.100 5.504 1.00 1.00 H new ATOM 389 N LEU A 25 2.761 0.785 -1.928 1.00 1.00 N ATOM 390 CA LEU A 25 3.300 1.900 -2.750 1.00 1.00 C ATOM 391 C LEU A 25 2.326 3.056 -2.553 1.00 1.00 C ATOM 392 O LEU A 25 2.495 3.908 -1.704 1.00 1.00 O ATOM 393 CB LEU A 25 3.322 1.398 -4.180 1.00 1.00 C ATOM 394 CG LEU A 25 3.477 2.530 -5.259 1.00 1.00 C ATOM 395 CD1 LEU A 25 4.919 2.590 -5.793 1.00 1.00 C ATOM 396 CD2 LEU A 25 2.506 2.251 -6.425 1.00 1.00 C ATOM 0 H LEU A 25 2.274 0.058 -2.452 1.00 1.00 H new ATOM 0 HA LEU A 25 4.305 2.229 -2.484 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.143 0.690 -4.292 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.400 0.850 -4.375 1.00 1.00 H new ATOM 0 HG LEU A 25 3.244 3.489 -4.796 1.00 1.00 H new ATOM 0 HD11 LEU A 25 4.998 3.382 -6.538 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.603 2.796 -4.970 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.178 1.635 -6.250 1.00 1.00 H new ATOM 0 HD21 LEU A 25 2.608 3.032 -7.178 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.741 1.285 -6.871 1.00 1.00 H new ATOM 0 HD23 LEU A 25 1.482 2.239 -6.051 1.00 1.00 H new ATOM 408 N SER A 26 1.319 3.016 -3.373 1.00 1.00 N ATOM 409 CA SER A 26 0.276 4.065 -3.318 1.00 1.00 C ATOM 410 C SER A 26 -1.103 3.419 -3.221 1.00 1.00 C ATOM 411 O SER A 26 -2.104 4.069 -3.482 1.00 1.00 O ATOM 412 CB SER A 26 0.387 4.968 -4.583 1.00 1.00 C ATOM 413 OG SER A 26 0.623 6.270 -4.043 1.00 1.00 O ATOM 0 H SER A 26 1.174 2.297 -4.082 1.00 1.00 H new ATOM 0 HA SER A 26 0.420 4.687 -2.434 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.202 4.649 -5.233 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.526 4.940 -5.178 1.00 1.00 H new ATOM 0 HG SER A 26 0.710 6.917 -4.774 1.00 1.00 H new ATOM 419 N PHE A 27 -1.149 2.155 -2.861 1.00 1.00 N ATOM 420 CA PHE A 27 -2.502 1.532 -2.751 1.00 1.00 C ATOM 421 C PHE A 27 -2.858 1.697 -1.263 1.00 1.00 C ATOM 422 O PHE A 27 -3.952 2.118 -0.944 1.00 1.00 O ATOM 423 CB PHE A 27 -2.485 0.040 -3.068 1.00 1.00 C ATOM 424 CG PHE A 27 -2.037 -0.341 -4.501 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.024 0.305 -5.196 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.675 -1.406 -5.117 1.00 1.00 C ATOM 427 CE1 PHE A 27 -0.666 -0.112 -6.465 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.322 -1.822 -6.380 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.314 -1.176 -7.054 1.00 1.00 C ATOM 0 H PHE A 27 -0.351 1.557 -2.649 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.200 1.994 -3.449 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -1.823 -0.455 -2.357 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.486 -0.358 -2.903 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -0.511 1.140 -4.742 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.467 -1.921 -4.594 1.00 1.00 H new ATOM 0 HE1 PHE A 27 0.124 0.398 -6.996 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.835 -2.653 -6.840 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.030 -1.502 -8.044 1.00 1.00 H new ATOM 439 N CYS A 28 -1.916 1.373 -0.405 1.00 1.00 N ATOM 440 CA CYS A 28 -2.146 1.487 1.073 1.00 1.00 C ATOM 441 C CYS A 28 -1.302 2.646 1.636 1.00 1.00 C ATOM 442 O CYS A 28 -0.661 2.582 2.674 1.00 1.00 O ATOM 443 CB CYS A 28 -1.713 0.212 1.724 1.00 1.00 C ATOM 444 SG CYS A 28 -1.540 -1.267 0.688 1.00 1.00 S ATOM 0 H CYS A 28 -0.991 1.032 -0.668 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.202 1.675 1.270 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.753 0.394 2.206 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.428 -0.017 2.514 1.00 1.00 H new ATOM 449 N ARG A 29 -1.371 3.687 0.873 1.00 1.00 N ATOM 450 CA ARG A 29 -0.677 4.965 1.145 1.00 1.00 C ATOM 451 C ARG A 29 -0.426 5.331 2.603 1.00 1.00 C ATOM 452 O ARG A 29 0.696 5.485 3.051 1.00 1.00 O ATOM 453 CB ARG A 29 -1.529 5.979 0.489 1.00 1.00 C ATOM 454 CG ARG A 29 -1.206 5.942 -1.010 1.00 1.00 C ATOM 455 CD ARG A 29 -2.276 6.664 -1.765 1.00 1.00 C ATOM 456 NE ARG A 29 -1.809 6.961 -3.158 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.708 7.202 -4.056 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.468 6.209 -4.389 1.00 1.00 N ATOM 459 NH2 ARG A 29 -2.792 8.400 -4.552 1.00 1.00 N ATOM 0 H ARG A 29 -1.919 3.703 0.013 1.00 1.00 H new ATOM 0 HA ARG A 29 0.342 4.893 0.764 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.584 5.764 0.661 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.334 6.969 0.900 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.237 6.406 -1.196 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.136 4.910 -1.353 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -3.182 6.058 -1.798 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.531 7.592 -1.253 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.816 6.973 -3.390 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.339 5.298 -3.948 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -4.196 6.337 -5.092 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -2.156 9.130 -4.232 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -3.494 8.610 -5.261 1.00 1.00 H new ATOM 473 N LYS A 30 -1.524 5.452 3.286 1.00 1.00 N ATOM 474 CA LYS A 30 -1.473 5.819 4.729 1.00 1.00 C ATOM 475 C LYS A 30 -1.459 4.501 5.460 1.00 1.00 C ATOM 476 O LYS A 30 -0.622 4.272 6.307 1.00 1.00 O ATOM 477 CB LYS A 30 -2.733 6.664 5.119 1.00 1.00 C ATOM 478 CG LYS A 30 -3.374 7.307 3.847 1.00 1.00 C ATOM 479 CD LYS A 30 -4.302 8.493 4.194 1.00 1.00 C ATOM 480 CE LYS A 30 -3.428 9.702 4.589 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.341 9.836 6.084 1.00 1.00 N ATOM 0 H LYS A 30 -2.461 5.312 2.908 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.603 6.429 4.975 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.463 6.029 5.620 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.451 7.444 5.826 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.584 7.650 3.179 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.942 6.550 3.307 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.931 8.744 3.340 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.969 8.225 5.013 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.428 9.585 4.172 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.847 10.613 4.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.857 10.687 6.387 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.762 8.998 6.533 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.344 9.916 6.368 1.00 1.00 H new ATOM 495 N THR A 31 -2.410 3.684 5.090 1.00 1.00 N ATOM 496 CA THR A 31 -2.601 2.317 5.661 1.00 1.00 C ATOM 497 C THR A 31 -1.286 1.679 6.106 1.00 1.00 C ATOM 498 O THR A 31 -1.250 0.999 7.116 1.00 1.00 O ATOM 499 CB THR A 31 -3.292 1.440 4.594 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.678 1.732 4.692 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.291 -0.010 4.934 1.00 1.00 C ATOM 0 H THR A 31 -3.098 3.924 4.376 1.00 1.00 H new ATOM 0 HA THR A 31 -3.220 2.397 6.555 1.00 1.00 H new ATOM 0 HB THR A 31 -2.786 1.632 3.648 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.172 1.202 4.032 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.791 -0.569 4.144 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.263 -0.360 5.032 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.817 -0.163 5.876 1.00 1.00 H new ATOM 509 N CYS A 32 -0.251 1.903 5.337 1.00 1.00 N ATOM 510 CA CYS A 32 1.074 1.318 5.702 1.00 1.00 C ATOM 511 C CYS A 32 1.978 2.445 6.142 1.00 1.00 C ATOM 512 O CYS A 32 2.723 2.301 7.094 1.00 1.00 O ATOM 513 CB CYS A 32 1.653 0.604 4.504 1.00 1.00 C ATOM 514 SG CYS A 32 1.423 -1.190 4.551 1.00 1.00 S ATOM 0 H CYS A 32 -0.265 2.459 4.482 1.00 1.00 H new ATOM 0 HA CYS A 32 0.971 0.596 6.512 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.191 0.998 3.598 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.719 0.824 4.440 1.00 1.00 H new ATOM 519 N GLY A 33 1.901 3.523 5.424 1.00 1.00 N ATOM 520 CA GLY A 33 2.751 4.688 5.805 1.00 1.00 C ATOM 521 C GLY A 33 3.817 4.940 4.785 1.00 1.00 C ATOM 522 O GLY A 33 4.988 5.049 5.103 1.00 1.00 O ATOM 0 H GLY A 33 1.303 3.653 4.608 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.128 5.576 5.910 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.210 4.504 6.776 1.00 1.00 H new ATOM 526 N THR A 34 3.358 5.012 3.571 1.00 1.00 N ATOM 527 CA THR A 34 4.277 5.264 2.436 1.00 1.00 C ATOM 528 C THR A 34 3.940 6.472 1.589 1.00 1.00 C ATOM 529 O THR A 34 4.653 6.718 0.636 1.00 1.00 O ATOM 530 CB THR A 34 4.327 4.006 1.544 1.00 1.00 C ATOM 531 OG1 THR A 34 3.280 3.145 1.989 1.00 1.00 O ATOM 532 CG2 THR A 34 5.599 3.197 1.819 1.00 1.00 C ATOM 0 H THR A 34 2.376 4.906 3.316 1.00 1.00 H new ATOM 0 HA THR A 34 5.247 5.488 2.881 1.00 1.00 H new ATOM 0 HB THR A 34 4.265 4.314 0.500 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.963 2.600 1.239 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.614 2.314 1.180 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.474 3.812 1.609 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.615 2.888 2.864 1.00 1.00 H new ATOM 540 N CYS A 35 2.907 7.202 1.907 1.00 1.00 N ATOM 541 CA CYS A 35 2.564 8.382 1.107 1.00 1.00 C ATOM 542 C CYS A 35 2.887 9.629 1.950 1.00 1.00 C ATOM 543 O CYS A 35 3.465 10.535 1.374 1.00 1.00 O ATOM 544 CB CYS A 35 1.111 8.243 0.792 1.00 1.00 C ATOM 545 SG CYS A 35 -0.162 8.546 2.050 1.00 1.00 S ATOM 546 OXT CYS A 35 2.549 9.621 3.120 1.00 1.00 O ATOM 0 H CYS A 35 2.288 7.019 2.697 1.00 1.00 H new ATOM 0 HA CYS A 35 3.123 8.475 0.176 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.901 8.915 -0.040 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.961 7.227 0.427 1.00 1.00 H new TER 551 CYS A 35