USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -140:sc= 1.11 (180deg=0.244) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 140:sc= 0.00866! USER MOD Single : A 19 SER OG : rot -98:sc= 0.163 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.547 -0.395 -9.829 1.00 0.00 N ATOM 2 CA CYS A 1 1.697 -0.462 -8.389 1.00 0.00 C ATOM 3 C CYS A 1 2.198 0.876 -7.861 1.00 0.00 C ATOM 4 O CYS A 1 2.446 1.775 -8.662 1.00 0.00 O ATOM 5 CB CYS A 1 2.670 -1.582 -8.033 1.00 0.00 C ATOM 6 SG CYS A 1 3.995 -1.819 -9.242 1.00 0.00 S ATOM 0 H1 CYS A 1 0.681 -0.897 -10.112 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.482 0.600 -10.125 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.370 -0.839 -10.285 1.00 0.00 H new ATOM 0 HA CYS A 1 0.733 -0.675 -7.927 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.114 -1.368 -7.061 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.114 -2.514 -7.932 1.00 0.00 H new ATOM 13 N LYS A 2 2.334 0.982 -6.548 1.00 0.00 N ATOM 14 CA LYS A 2 2.804 2.216 -5.941 1.00 0.00 C ATOM 15 C LYS A 2 3.997 1.911 -5.034 1.00 0.00 C ATOM 16 O LYS A 2 3.938 0.999 -4.211 1.00 0.00 O ATOM 17 CB LYS A 2 1.656 2.934 -5.229 1.00 0.00 C ATOM 18 CG LYS A 2 1.528 4.380 -5.712 1.00 0.00 C ATOM 19 CD LYS A 2 0.356 5.086 -5.028 1.00 0.00 C ATOM 20 CE LYS A 2 0.131 6.477 -5.624 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.300 6.846 -5.551 1.00 0.00 N ATOM 0 H LYS A 2 2.127 0.233 -5.887 1.00 0.00 H new ATOM 0 HA LYS A 2 3.155 2.908 -6.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.722 2.402 -5.411 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.826 2.920 -4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.452 4.919 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.385 4.395 -6.793 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.549 4.488 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.552 5.172 -3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.730 7.211 -5.085 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.464 6.493 -6.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.436 7.793 -5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.864 6.154 -6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.607 6.851 -4.557 1.00 0.00 H new ATOM 35 N GLY A 3 5.052 2.692 -5.214 1.00 0.00 N ATOM 36 CA GLY A 3 6.257 2.517 -4.422 1.00 0.00 C ATOM 37 C GLY A 3 5.930 2.474 -2.928 1.00 0.00 C ATOM 38 O GLY A 3 5.144 3.284 -2.437 1.00 0.00 O ATOM 0 H GLY A 3 5.097 3.448 -5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.758 1.594 -4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.950 3.334 -4.623 1.00 0.00 H new ATOM 42 N LYS A 4 6.549 1.521 -2.246 1.00 0.00 N ATOM 43 CA LYS A 4 6.332 1.362 -0.818 1.00 0.00 C ATOM 44 C LYS A 4 6.260 2.742 -0.161 1.00 0.00 C ATOM 45 O LYS A 4 7.014 3.645 -0.520 1.00 0.00 O ATOM 46 CB LYS A 4 7.399 0.448 -0.214 1.00 0.00 C ATOM 47 CG LYS A 4 7.552 0.701 1.288 1.00 0.00 C ATOM 48 CD LYS A 4 8.799 1.540 1.578 1.00 0.00 C ATOM 49 CE LYS A 4 8.424 2.866 2.240 1.00 0.00 C ATOM 50 NZ LYS A 4 9.640 3.650 2.555 1.00 0.00 N ATOM 0 H LYS A 4 7.200 0.852 -2.656 1.00 0.00 H new ATOM 0 HA LYS A 4 5.378 0.869 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.129 -0.594 -0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.353 0.617 -0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.668 1.214 1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.618 -0.250 1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.474 0.983 2.228 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.337 1.732 0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.776 3.440 1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.859 2.677 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.368 4.548 3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.244 3.107 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.163 3.847 1.678 1.00 0.00 H new ATOM 64 N GLY A 5 5.347 2.862 0.791 1.00 0.00 N ATOM 65 CA GLY A 5 5.166 4.116 1.502 1.00 0.00 C ATOM 66 C GLY A 5 4.298 5.083 0.695 1.00 0.00 C ATOM 67 O GLY A 5 4.213 6.267 1.020 1.00 0.00 O ATOM 0 H GLY A 5 4.724 2.111 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.702 3.926 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.137 4.570 1.698 1.00 0.00 H new ATOM 71 N ALA A 6 3.673 4.544 -0.342 1.00 0.00 N ATOM 72 CA ALA A 6 2.814 5.345 -1.197 1.00 0.00 C ATOM 73 C ALA A 6 1.352 5.106 -0.811 1.00 0.00 C ATOM 74 O ALA A 6 0.924 3.962 -0.667 1.00 0.00 O ATOM 75 CB ALA A 6 3.093 5.005 -2.663 1.00 0.00 C ATOM 0 H ALA A 6 3.745 3.562 -0.609 1.00 0.00 H new ATOM 0 HA ALA A 6 3.021 6.407 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.449 5.606 -3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.137 5.219 -2.894 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.893 3.948 -2.836 1.00 0.00 H new ATOM 81 N LYS A 7 0.627 6.204 -0.656 1.00 0.00 N ATOM 82 CA LYS A 7 -0.777 6.129 -0.290 1.00 0.00 C ATOM 83 C LYS A 7 -1.455 5.031 -1.112 1.00 0.00 C ATOM 84 O LYS A 7 -1.382 5.035 -2.341 1.00 0.00 O ATOM 85 CB LYS A 7 -1.441 7.500 -0.428 1.00 0.00 C ATOM 86 CG LYS A 7 -2.560 7.673 0.601 1.00 0.00 C ATOM 87 CD LYS A 7 -2.504 9.060 1.244 1.00 0.00 C ATOM 88 CE LYS A 7 -3.198 10.101 0.365 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.244 10.814 1.131 1.00 0.00 N ATOM 0 H LYS A 7 0.986 7.151 -0.777 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.883 5.854 0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.696 8.284 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.846 7.612 -1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.527 7.530 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.472 6.907 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.981 9.030 2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.465 9.349 1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.465 10.815 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.643 9.614 -0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.705 11.517 0.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.953 10.132 1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.811 11.295 1.945 1.00 0.00 H new ATOM 103 N CYS A 8 -2.101 4.117 -0.402 1.00 0.00 N ATOM 104 CA CYS A 8 -2.791 3.016 -1.052 1.00 0.00 C ATOM 105 C CYS A 8 -4.129 2.802 -0.340 1.00 0.00 C ATOM 106 O CYS A 8 -4.388 3.409 0.698 1.00 0.00 O ATOM 107 CB CYS A 8 -1.941 1.744 -1.064 1.00 0.00 C ATOM 108 SG CYS A 8 -1.080 1.381 0.510 1.00 0.00 S ATOM 0 H CYS A 8 -2.161 4.117 0.616 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.972 3.263 -2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.581 0.898 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.198 1.828 -1.857 1.00 0.00 H new ATOM 113 N SER A 9 -4.943 1.938 -0.927 1.00 0.00 N ATOM 114 CA SER A 9 -6.248 1.636 -0.362 1.00 0.00 C ATOM 115 C SER A 9 -6.101 0.639 0.789 1.00 0.00 C ATOM 116 O SER A 9 -5.002 0.165 1.068 1.00 0.00 O ATOM 117 CB SER A 9 -7.195 1.081 -1.429 1.00 0.00 C ATOM 118 OG SER A 9 -7.933 2.113 -2.076 1.00 0.00 O ATOM 0 H SER A 9 -4.725 1.437 -1.788 1.00 0.00 H new ATOM 0 HA SER A 9 -6.678 2.561 0.020 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.620 0.527 -2.171 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.886 0.375 -0.969 1.00 0.00 H new ATOM 0 HG SER A 9 -8.524 1.719 -2.751 1.00 0.00 H new ATOM 124 N ARG A 10 -7.227 0.351 1.427 1.00 0.00 N ATOM 125 CA ARG A 10 -7.238 -0.581 2.541 1.00 0.00 C ATOM 126 C ARG A 10 -6.292 -1.750 2.264 1.00 0.00 C ATOM 127 O ARG A 10 -5.416 -2.049 3.075 1.00 0.00 O ATOM 128 CB ARG A 10 -8.647 -1.123 2.792 1.00 0.00 C ATOM 129 CG ARG A 10 -9.014 -1.029 4.274 1.00 0.00 C ATOM 130 CD ARG A 10 -8.493 -2.243 5.046 1.00 0.00 C ATOM 131 NE ARG A 10 -9.560 -3.261 5.170 1.00 0.00 N ATOM 132 CZ ARG A 10 -9.529 -4.281 6.038 1.00 0.00 C ATOM 133 NH1 ARG A 10 -8.483 -4.424 6.865 1.00 0.00 N ATOM 134 NH2 ARG A 10 -10.541 -5.156 6.080 1.00 0.00 N ATOM 0 H ARG A 10 -8.137 0.747 1.193 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.905 -0.042 3.428 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.368 -0.561 2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.705 -2.161 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.596 -0.117 4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.097 -0.963 4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.631 -2.669 4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.155 -1.937 6.036 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.370 -3.181 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.712 -3.757 6.833 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.458 -5.200 7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.336 -5.046 5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.517 -5.932 6.741 1.00 0.00 H new ATOM 148 N LEU A 11 -6.499 -2.380 1.118 1.00 0.00 N ATOM 149 CA LEU A 11 -5.675 -3.510 0.724 1.00 0.00 C ATOM 150 C LEU A 11 -6.158 -4.042 -0.626 1.00 0.00 C ATOM 151 O LEU A 11 -6.905 -5.018 -0.682 1.00 0.00 O ATOM 152 CB LEU A 11 -5.652 -4.567 1.830 1.00 0.00 C ATOM 153 CG LEU A 11 -4.273 -4.936 2.377 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.374 -5.459 3.812 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.564 -5.929 1.454 1.00 0.00 C ATOM 0 H LEU A 11 -7.226 -2.129 0.448 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.639 -3.198 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.266 -4.211 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.124 -5.473 1.449 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.664 -4.032 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.379 -5.714 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.808 -4.689 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.007 -6.346 3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.585 -6.174 1.867 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.161 -6.837 1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.440 -5.484 0.467 1.00 0.00 H new ATOM 167 N MET A 12 -5.712 -3.378 -1.682 1.00 0.00 N ATOM 168 CA MET A 12 -6.089 -3.772 -3.029 1.00 0.00 C ATOM 169 C MET A 12 -4.860 -4.165 -3.850 1.00 0.00 C ATOM 170 O MET A 12 -4.867 -4.058 -5.076 1.00 0.00 O ATOM 171 CB MET A 12 -6.813 -2.612 -3.717 1.00 0.00 C ATOM 172 CG MET A 12 -8.209 -2.409 -3.124 1.00 0.00 C ATOM 173 SD MET A 12 -9.350 -1.916 -4.406 1.00 0.00 S ATOM 174 CE MET A 12 -10.867 -1.863 -3.468 1.00 0.00 C ATOM 0 H MET A 12 -5.093 -2.569 -1.632 1.00 0.00 H new ATOM 0 HA MET A 12 -6.750 -4.636 -2.963 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.230 -1.698 -3.606 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.893 -2.811 -4.786 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.552 -3.331 -2.655 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.175 -1.649 -2.344 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.689 -1.570 -4.121 1.00 0.00 H new ATOM 0 HE2 MET A 12 -11.071 -2.849 -3.049 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.770 -1.138 -2.660 1.00 0.00 H new ATOM 184 N TYR A 13 -3.833 -4.613 -3.142 1.00 0.00 N ATOM 185 CA TYR A 13 -2.598 -5.023 -3.790 1.00 0.00 C ATOM 186 C TYR A 13 -2.249 -4.083 -4.946 1.00 0.00 C ATOM 187 O TYR A 13 -2.482 -4.411 -6.109 1.00 0.00 O ATOM 188 CB TYR A 13 -2.860 -6.424 -4.347 1.00 0.00 C ATOM 189 CG TYR A 13 -3.327 -7.433 -3.296 1.00 0.00 C ATOM 190 CD1 TYR A 13 -2.419 -7.978 -2.412 1.00 0.00 C ATOM 191 CD2 TYR A 13 -4.656 -7.800 -3.235 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.859 -8.928 -1.424 1.00 0.00 C ATOM 193 CE2 TYR A 13 -5.096 -8.750 -2.247 1.00 0.00 C ATOM 194 CZ TYR A 13 -4.175 -9.268 -1.390 1.00 0.00 C ATOM 195 OH TYR A 13 -4.591 -10.165 -0.456 1.00 0.00 O ATOM 0 H TYR A 13 -3.831 -4.701 -2.126 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.768 -5.003 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.613 -6.357 -5.132 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.947 -6.796 -4.812 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.379 -7.692 -2.461 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.366 -7.374 -3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.159 -9.361 -0.725 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.133 -9.045 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.555 -10.311 -0.550 1.00 0.00 H new ATOM 205 N ASP A 14 -1.694 -2.935 -4.588 1.00 0.00 N ATOM 206 CA ASP A 14 -1.310 -1.947 -5.580 1.00 0.00 C ATOM 207 C ASP A 14 0.092 -1.424 -5.257 1.00 0.00 C ATOM 208 O ASP A 14 0.454 -0.320 -5.661 1.00 0.00 O ATOM 209 CB ASP A 14 -2.271 -0.757 -5.574 1.00 0.00 C ATOM 210 CG ASP A 14 -1.894 0.374 -4.614 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.312 0.050 -3.557 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.197 1.536 -4.960 1.00 0.00 O ATOM 0 H ASP A 14 -1.501 -2.667 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.335 -2.426 -6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.330 -0.352 -6.584 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.268 -1.115 -5.316 1.00 0.00 H new ATOM 217 N CYS A 15 0.841 -2.242 -4.534 1.00 0.00 N ATOM 218 CA CYS A 15 2.195 -1.876 -4.152 1.00 0.00 C ATOM 219 C CYS A 15 3.169 -2.615 -5.072 1.00 0.00 C ATOM 220 O CYS A 15 2.870 -3.708 -5.550 1.00 0.00 O ATOM 221 CB CYS A 15 2.466 -2.174 -2.676 1.00 0.00 C ATOM 222 SG CYS A 15 1.157 -1.615 -1.527 1.00 0.00 S ATOM 0 H CYS A 15 0.537 -3.157 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 15 2.331 -0.801 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.601 -3.249 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.406 -1.701 -2.391 1.00 0.00 H new ATOM 227 N CYS A 16 4.314 -1.987 -5.293 1.00 0.00 N ATOM 228 CA CYS A 16 5.335 -2.571 -6.147 1.00 0.00 C ATOM 229 C CYS A 16 6.202 -3.499 -5.295 1.00 0.00 C ATOM 230 O CYS A 16 6.886 -4.374 -5.822 1.00 0.00 O ATOM 231 CB CYS A 16 6.168 -1.496 -6.849 1.00 0.00 C ATOM 232 SG CYS A 16 5.533 -0.981 -8.486 1.00 0.00 S ATOM 0 H CYS A 16 4.558 -1.080 -4.896 1.00 0.00 H new ATOM 0 HA CYS A 16 4.861 -3.147 -6.942 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.222 -0.619 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.186 -1.866 -6.970 1.00 0.00 H new ATOM 237 N THR A 17 6.145 -3.277 -3.989 1.00 0.00 N ATOM 238 CA THR A 17 6.917 -4.081 -3.059 1.00 0.00 C ATOM 239 C THR A 17 6.067 -5.232 -2.517 1.00 0.00 C ATOM 240 O THR A 17 6.319 -6.396 -2.828 1.00 0.00 O ATOM 241 CB THR A 17 7.455 -3.156 -1.965 1.00 0.00 C ATOM 242 OG1 THR A 17 6.287 -2.722 -1.273 1.00 0.00 O ATOM 243 CG2 THR A 17 8.054 -1.868 -2.532 1.00 0.00 C ATOM 0 H THR A 17 5.575 -2.551 -3.554 1.00 0.00 H new ATOM 0 HA THR A 17 7.767 -4.550 -3.554 1.00 0.00 H new ATOM 0 HB THR A 17 8.211 -3.682 -1.383 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.467 -2.700 -0.310 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.421 -1.247 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.879 -2.114 -3.200 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.289 -1.324 -3.086 1.00 0.00 H new ATOM 251 N GLY A 18 5.077 -4.868 -1.715 1.00 0.00 N ATOM 252 CA GLY A 18 4.187 -5.855 -1.127 1.00 0.00 C ATOM 253 C GLY A 18 2.731 -5.391 -1.197 1.00 0.00 C ATOM 254 O GLY A 18 2.137 -5.357 -2.273 1.00 0.00 O ATOM 0 H GLY A 18 4.871 -3.902 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.295 -6.805 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.467 -6.030 -0.088 1.00 0.00 H new ATOM 258 N SER A 19 2.197 -5.047 -0.034 1.00 0.00 N ATOM 259 CA SER A 19 0.822 -4.586 0.051 1.00 0.00 C ATOM 260 C SER A 19 0.749 -3.304 0.883 1.00 0.00 C ATOM 261 O SER A 19 1.775 -2.791 1.330 1.00 0.00 O ATOM 262 CB SER A 19 -0.083 -5.662 0.655 1.00 0.00 C ATOM 263 OG SER A 19 -0.382 -6.694 -0.281 1.00 0.00 O ATOM 0 H SER A 19 2.692 -5.078 0.857 1.00 0.00 H new ATOM 0 HA SER A 19 0.469 -4.376 -0.959 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.402 -6.095 1.530 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.011 -5.205 0.999 1.00 0.00 H new ATOM 0 HG SER A 19 -1.259 -6.525 -0.685 1.00 0.00 H new ATOM 269 N CYS A 20 -0.472 -2.823 1.065 1.00 0.00 N ATOM 270 CA CYS A 20 -0.691 -1.611 1.836 1.00 0.00 C ATOM 271 C CYS A 20 -0.282 -1.881 3.285 1.00 0.00 C ATOM 272 O CYS A 20 -0.411 -3.004 3.771 1.00 0.00 O ATOM 273 CB CYS A 20 -2.139 -1.130 1.732 1.00 0.00 C ATOM 274 SG CYS A 20 -2.357 0.683 1.864 1.00 0.00 S ATOM 0 H CYS A 20 -1.320 -3.250 0.692 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.079 -0.805 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.550 -1.463 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.724 -1.610 2.516 1.00 0.00 H new ATOM 279 N ARG A 21 0.203 -0.833 3.935 1.00 0.00 N ATOM 280 CA ARG A 21 0.632 -0.944 5.319 1.00 0.00 C ATOM 281 C ARG A 21 0.461 0.396 6.036 1.00 0.00 C ATOM 282 O ARG A 21 1.342 1.252 5.980 1.00 0.00 O ATOM 283 CB ARG A 21 2.096 -1.379 5.409 1.00 0.00 C ATOM 284 CG ARG A 21 2.321 -2.703 4.674 1.00 0.00 C ATOM 285 CD ARG A 21 3.707 -3.272 4.982 1.00 0.00 C ATOM 286 NE ARG A 21 3.715 -3.886 6.328 1.00 0.00 N ATOM 287 CZ ARG A 21 4.047 -3.233 7.450 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.401 -1.942 7.393 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.025 -3.870 8.629 1.00 0.00 N ATOM 0 H ARG A 21 0.308 0.097 3.529 1.00 0.00 H new ATOM 0 HA ARG A 21 0.010 -1.700 5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.735 -0.608 4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.384 -1.486 6.455 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.556 -3.421 4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.218 -2.549 3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.979 -4.016 4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.454 -2.480 4.930 1.00 0.00 H new ATOM 0 HE ARG A 21 3.451 -4.868 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.418 -1.457 6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.654 -1.444 8.247 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.755 -4.853 8.673 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.278 -3.372 9.483 1.00 0.00 H new ATOM 303 N SER A 22 -0.681 0.536 6.695 1.00 0.00 N ATOM 304 CA SER A 22 -0.980 1.758 7.423 1.00 0.00 C ATOM 305 C SER A 22 -1.343 2.875 6.443 1.00 0.00 C ATOM 306 O SER A 22 -1.110 4.050 6.721 1.00 0.00 O ATOM 307 CB SER A 22 0.204 2.183 8.295 1.00 0.00 C ATOM 308 OG SER A 22 -0.155 2.278 9.671 1.00 0.00 O ATOM 0 H SER A 22 -1.410 -0.176 6.740 1.00 0.00 H new ATOM 0 HA SER A 22 -1.830 1.567 8.078 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.015 1.464 8.181 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.581 3.146 7.951 1.00 0.00 H new ATOM 0 HG SER A 22 0.627 2.550 10.195 1.00 0.00 H new ATOM 314 N GLY A 23 -1.910 2.469 5.316 1.00 0.00 N ATOM 315 CA GLY A 23 -2.309 3.422 4.293 1.00 0.00 C ATOM 316 C GLY A 23 -1.152 3.714 3.335 1.00 0.00 C ATOM 317 O GLY A 23 -1.321 4.438 2.356 1.00 0.00 O ATOM 0 H GLY A 23 -2.103 1.493 5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.158 3.027 3.734 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.640 4.348 4.763 1.00 0.00 H new ATOM 321 N LYS A 24 -0.004 3.133 3.651 1.00 0.00 N ATOM 322 CA LYS A 24 1.180 3.321 2.829 1.00 0.00 C ATOM 323 C LYS A 24 1.691 1.959 2.358 1.00 0.00 C ATOM 324 O LYS A 24 1.889 1.053 3.166 1.00 0.00 O ATOM 325 CB LYS A 24 2.228 4.145 3.581 1.00 0.00 C ATOM 326 CG LYS A 24 1.568 5.060 4.614 1.00 0.00 C ATOM 327 CD LYS A 24 2.447 6.276 4.910 1.00 0.00 C ATOM 328 CE LYS A 24 2.356 6.674 6.385 1.00 0.00 C ATOM 329 NZ LYS A 24 3.490 6.105 7.146 1.00 0.00 N ATOM 0 H LYS A 24 0.132 2.532 4.464 1.00 0.00 H new ATOM 0 HA LYS A 24 0.936 3.896 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.932 3.478 4.078 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.801 4.744 2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.597 5.390 4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.387 4.505 5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.482 6.052 4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.138 7.113 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.358 7.760 6.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.414 6.321 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.413 6.385 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.470 5.068 7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.385 6.462 6.755 1.00 0.00 H new ATOM 343 N CYS A 25 1.889 1.855 1.052 1.00 0.00 N ATOM 344 CA CYS A 25 2.373 0.618 0.464 1.00 0.00 C ATOM 345 C CYS A 25 3.560 0.124 1.293 1.00 0.00 C ATOM 346 O CYS A 25 4.310 0.895 1.887 1.00 0.00 O ATOM 347 CB CYS A 25 2.743 0.800 -1.009 1.00 0.00 C ATOM 348 SG CYS A 25 1.382 0.472 -2.188 1.00 0.00 S ATOM 0 H CYS A 25 1.723 2.608 0.384 1.00 0.00 H new ATOM 0 HA CYS A 25 1.581 -0.131 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.095 1.821 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.576 0.138 -1.244 1.00 0.00 H new ATOM 353 N GLY A 26 3.714 -1.202 1.322 1.00 0.00 N ATOM 354 CA GLY A 26 4.792 -1.826 2.065 1.00 0.00 C ATOM 355 C GLY A 26 4.813 -3.326 1.802 1.00 0.00 C ATOM 356 O GLY A 26 4.239 -3.806 0.841 1.00 0.00 O ATOM 357 OXT GLY A 26 5.412 -4.083 2.563 1.00 0.00 O ATOM 0 H GLY A 26 3.101 -1.858 0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.746 -1.385 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.665 -1.638 3.131 1.00 0.00 H new TER 361 GLY A 26