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+ -129:sc= 1.11 (180deg=0.271) 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 108:sc= -0.304! USER MOD Single : A 19 SER OG : rot -133:sc= 0.152 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 1.594 -0.351 -9.821 1.00 0.00 N ATOM 2 CA CYS A 1 1.751 -0.417 -8.381 1.00 0.00 C ATOM 3 C CYS A 1 2.292 0.908 -7.863 1.00 0.00 C ATOM 4 O CYS A 1 2.593 1.784 -8.672 1.00 0.00 O ATOM 5 CB CYS A 1 2.693 -1.564 -8.024 1.00 0.00 C ATOM 6 SG CYS A 1 4.015 -1.833 -9.232 1.00 0.00 S ATOM 0 H1 CYS A 1 0.635 -0.660 -10.080 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.741 0.627 -10.142 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.293 -0.973 -10.275 1.00 0.00 H new ATOM 0 HA CYS A 1 0.784 -0.601 -7.912 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.140 -1.364 -7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.112 -2.481 -7.926 1.00 0.00 H new ATOM 13 N LYS A 2 2.404 1.029 -6.548 1.00 0.00 N ATOM 14 CA LYS A 2 2.910 2.253 -5.950 1.00 0.00 C ATOM 15 C LYS A 2 4.126 1.927 -5.081 1.00 0.00 C ATOM 16 O LYS A 2 4.211 0.842 -4.507 1.00 0.00 O ATOM 17 CB LYS A 2 1.795 2.982 -5.197 1.00 0.00 C ATOM 18 CG LYS A 2 1.652 4.423 -5.690 1.00 0.00 C ATOM 19 CD LYS A 2 0.382 5.070 -5.134 1.00 0.00 C ATOM 20 CE LYS A 2 -0.601 5.402 -6.258 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.322 6.661 -5.962 1.00 0.00 N ATOM 0 H LYS A 2 2.153 0.300 -5.880 1.00 0.00 H new ATOM 0 HA LYS A 2 3.246 2.943 -6.724 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.852 2.452 -5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.011 2.979 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.523 5.003 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.624 4.437 -6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.091 4.396 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.640 5.979 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.064 5.497 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.315 4.587 -6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.985 6.871 -6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.850 6.558 -5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.638 7.439 -5.871 1.00 0.00 H new ATOM 35 N GLY A 3 5.039 2.885 -5.013 1.00 0.00 N ATOM 36 CA GLY A 3 6.247 2.713 -4.225 1.00 0.00 C ATOM 37 C GLY A 3 5.921 2.637 -2.732 1.00 0.00 C ATOM 38 O GLY A 3 5.136 3.437 -2.223 1.00 0.00 O ATOM 0 H GLY A 3 4.966 3.783 -5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.762 1.804 -4.535 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.928 3.544 -4.410 1.00 0.00 H new ATOM 42 N LYS A 4 6.541 1.670 -2.072 1.00 0.00 N ATOM 43 CA LYS A 4 6.327 1.480 -0.647 1.00 0.00 C ATOM 44 C LYS A 4 6.249 2.845 0.040 1.00 0.00 C ATOM 45 O LYS A 4 7.132 3.684 -0.137 1.00 0.00 O ATOM 46 CB LYS A 4 7.398 0.558 -0.062 1.00 0.00 C ATOM 47 CG LYS A 4 8.801 1.112 -0.325 1.00 0.00 C ATOM 48 CD LYS A 4 9.829 0.463 0.604 1.00 0.00 C ATOM 49 CE LYS A 4 10.948 1.446 0.955 1.00 0.00 C ATOM 50 NZ LYS A 4 10.501 2.384 2.009 1.00 0.00 N ATOM 0 H LYS A 4 7.192 1.010 -2.497 1.00 0.00 H new ATOM 0 HA LYS A 4 5.376 0.978 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.242 0.448 1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.307 -0.436 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.079 0.931 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.803 2.192 -0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.338 0.125 1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.252 -0.419 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.827 0.899 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.244 2.003 0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.272 3.044 2.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.675 2.918 1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.241 1.849 2.862 1.00 0.00 H new ATOM 64 N GLY A 5 5.184 3.026 0.807 1.00 0.00 N ATOM 65 CA GLY A 5 4.979 4.274 1.521 1.00 0.00 C ATOM 66 C GLY A 5 4.027 5.195 0.754 1.00 0.00 C ATOM 67 O GLY A 5 3.872 6.364 1.103 1.00 0.00 O ATOM 0 H GLY A 5 4.454 2.328 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.572 4.068 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.936 4.775 1.667 1.00 0.00 H new ATOM 71 N ALA A 6 3.416 4.632 -0.279 1.00 0.00 N ATOM 72 CA ALA A 6 2.484 5.388 -1.098 1.00 0.00 C ATOM 73 C ALA A 6 1.054 5.106 -0.629 1.00 0.00 C ATOM 74 O ALA A 6 0.664 3.949 -0.478 1.00 0.00 O ATOM 75 CB ALA A 6 2.696 5.033 -2.571 1.00 0.00 C ATOM 0 H ALA A 6 3.548 3.662 -0.567 1.00 0.00 H new ATOM 0 HA ALA A 6 2.660 6.458 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.997 5.600 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.717 5.279 -2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.525 3.966 -2.716 1.00 0.00 H new ATOM 81 N LYS A 7 0.313 6.183 -0.414 1.00 0.00 N ATOM 82 CA LYS A 7 -1.064 6.065 0.035 1.00 0.00 C ATOM 83 C LYS A 7 -1.803 5.066 -0.858 1.00 0.00 C ATOM 84 O LYS A 7 -1.812 5.208 -2.081 1.00 0.00 O ATOM 85 CB LYS A 7 -1.727 7.443 0.095 1.00 0.00 C ATOM 86 CG LYS A 7 -2.560 7.594 1.369 1.00 0.00 C ATOM 87 CD LYS A 7 -4.014 7.184 1.125 1.00 0.00 C ATOM 88 CE LYS A 7 -4.735 6.912 2.446 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.799 7.917 2.673 1.00 0.00 N ATOM 0 H LYS A 7 0.640 7.141 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.101 5.673 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.963 8.220 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.363 7.583 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.133 6.980 2.162 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.523 8.628 1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.532 7.973 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.044 6.292 0.500 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.168 5.912 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.021 6.938 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.278 7.718 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.377 8.867 2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.489 7.873 1.896 1.00 0.00 H new ATOM 103 N CYS A 8 -2.404 4.077 -0.213 1.00 0.00 N ATOM 104 CA CYS A 8 -3.145 3.054 -0.933 1.00 0.00 C ATOM 105 C CYS A 8 -4.639 3.316 -0.738 1.00 0.00 C ATOM 106 O CYS A 8 -5.034 4.406 -0.327 1.00 0.00 O ATOM 107 CB CYS A 8 -2.748 1.647 -0.484 1.00 0.00 C ATOM 108 SG CYS A 8 -3.736 0.978 0.903 1.00 0.00 S ATOM 0 H CYS A 8 -2.393 3.962 0.800 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.904 3.106 -1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.837 0.971 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.698 1.656 -0.192 1.00 0.00 H new ATOM 113 N SER A 9 -5.430 2.297 -1.041 1.00 0.00 N ATOM 114 CA SER A 9 -6.872 2.403 -0.905 1.00 0.00 C ATOM 115 C SER A 9 -7.318 1.788 0.424 1.00 0.00 C ATOM 116 O SER A 9 -7.840 2.487 1.291 1.00 0.00 O ATOM 117 CB SER A 9 -7.588 1.720 -2.072 1.00 0.00 C ATOM 118 OG SER A 9 -7.823 2.619 -3.153 1.00 0.00 O ATOM 0 H SER A 9 -5.099 1.394 -1.380 1.00 0.00 H new ATOM 0 HA SER A 9 -7.140 3.459 -0.919 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.989 0.879 -2.423 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.538 1.312 -1.726 1.00 0.00 H new ATOM 0 HG SER A 9 -8.280 2.145 -3.879 1.00 0.00 H new ATOM 124 N ARG A 10 -7.097 0.486 0.541 1.00 0.00 N ATOM 125 CA ARG A 10 -7.469 -0.230 1.748 1.00 0.00 C ATOM 126 C ARG A 10 -6.972 -1.675 1.683 1.00 0.00 C ATOM 127 O ARG A 10 -7.649 -2.591 2.148 1.00 0.00 O ATOM 128 CB ARG A 10 -8.987 -0.229 1.944 1.00 0.00 C ATOM 129 CG ARG A 10 -9.360 0.284 3.337 1.00 0.00 C ATOM 130 CD ARG A 10 -9.405 -0.863 4.349 1.00 0.00 C ATOM 131 NE ARG A 10 -10.805 -1.134 4.743 1.00 0.00 N ATOM 132 CZ ARG A 10 -11.167 -2.069 5.632 1.00 0.00 C ATOM 133 NH1 ARG A 10 -10.235 -2.829 6.223 1.00 0.00 N ATOM 134 NH2 ARG A 10 -12.462 -2.245 5.929 1.00 0.00 N ATOM 0 H ARG A 10 -6.665 -0.091 -0.181 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.004 0.280 2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.455 0.397 1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.375 -1.238 1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.634 1.031 3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.331 0.778 3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.960 -1.759 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.814 -0.607 5.228 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.540 -0.574 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.249 -2.696 5.996 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.511 -3.541 6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.172 -1.667 5.478 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.738 -2.957 6.606 1.00 0.00 H new ATOM 148 N LEU A 11 -5.792 -1.836 1.101 1.00 0.00 N ATOM 149 CA LEU A 11 -5.196 -3.154 0.969 1.00 0.00 C ATOM 150 C LEU A 11 -5.728 -3.824 -0.300 1.00 0.00 C ATOM 151 O LEU A 11 -6.394 -4.856 -0.229 1.00 0.00 O ATOM 152 CB LEU A 11 -5.424 -3.975 2.239 1.00 0.00 C ATOM 153 CG LEU A 11 -4.223 -4.778 2.744 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.449 -5.260 4.177 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.898 -5.932 1.795 1.00 0.00 C ATOM 0 H LEU A 11 -5.233 -1.075 0.716 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.115 -3.074 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.743 -3.299 3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.248 -4.666 2.058 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.354 -4.120 2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.581 -5.828 4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.594 -4.400 4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.334 -5.896 4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.041 -6.487 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.758 -6.598 1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.663 -5.536 0.807 1.00 0.00 H new ATOM 167 N MET A 12 -5.414 -3.210 -1.432 1.00 0.00 N ATOM 168 CA MET A 12 -5.851 -3.734 -2.715 1.00 0.00 C ATOM 169 C MET A 12 -4.655 -4.161 -3.569 1.00 0.00 C ATOM 170 O MET A 12 -4.703 -4.077 -4.795 1.00 0.00 O ATOM 171 CB MET A 12 -6.653 -2.664 -3.456 1.00 0.00 C ATOM 172 CG MET A 12 -7.938 -2.319 -2.700 1.00 0.00 C ATOM 173 SD MET A 12 -9.167 -1.699 -3.835 1.00 0.00 S ATOM 174 CE MET A 12 -10.141 -3.175 -4.075 1.00 0.00 C ATOM 0 H MET A 12 -4.862 -2.354 -1.487 1.00 0.00 H new ATOM 0 HA MET A 12 -6.476 -4.609 -2.536 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.045 -1.767 -3.576 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.900 -3.018 -4.457 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.317 -3.204 -2.188 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.729 -1.572 -1.934 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.959 -2.963 -4.763 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.512 -3.962 -4.490 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.547 -3.502 -3.118 1.00 0.00 H new ATOM 184 N TYR A 13 -3.611 -4.609 -2.888 1.00 0.00 N ATOM 185 CA TYR A 13 -2.406 -5.050 -3.569 1.00 0.00 C ATOM 186 C TYR A 13 -2.100 -4.157 -4.773 1.00 0.00 C ATOM 187 O TYR A 13 -2.381 -4.527 -5.912 1.00 0.00 O ATOM 188 CB TYR A 13 -2.694 -6.469 -4.062 1.00 0.00 C ATOM 189 CG TYR A 13 -2.943 -7.479 -2.940 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.876 -8.040 -2.267 1.00 0.00 C ATOM 191 CD2 TYR A 13 -4.233 -7.829 -2.599 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.110 -8.990 -1.211 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.467 -8.779 -1.543 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.393 -9.313 -0.901 1.00 0.00 C ATOM 195 OH TYR A 13 -3.614 -10.211 0.096 1.00 0.00 O ATOM 0 H TYR A 13 -3.575 -4.676 -1.871 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.549 -5.008 -2.897 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.566 -6.446 -4.716 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.853 -6.811 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.866 -7.766 -2.533 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.068 -7.390 -3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.284 -9.436 -0.677 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.472 -9.061 -1.267 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.578 -10.344 0.208 1.00 0.00 H new ATOM 205 N ASP A 14 -1.528 -2.998 -4.480 1.00 0.00 N ATOM 206 CA ASP A 14 -1.181 -2.049 -5.525 1.00 0.00 C ATOM 207 C ASP A 14 0.213 -1.483 -5.250 1.00 0.00 C ATOM 208 O ASP A 14 0.561 -0.412 -5.747 1.00 0.00 O ATOM 209 CB ASP A 14 -2.168 -0.880 -5.558 1.00 0.00 C ATOM 210 CG ASP A 14 -1.794 0.307 -4.669 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.698 0.089 -3.441 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.612 1.406 -5.236 1.00 0.00 O ATOM 0 H ASP A 14 -1.296 -2.695 -3.534 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.211 -2.573 -6.480 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.259 -0.530 -6.586 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.150 -1.245 -5.257 1.00 0.00 H new ATOM 217 N CYS A 15 0.975 -2.227 -4.461 1.00 0.00 N ATOM 218 CA CYS A 15 2.324 -1.812 -4.115 1.00 0.00 C ATOM 219 C CYS A 15 3.302 -2.539 -5.040 1.00 0.00 C ATOM 220 O CYS A 15 3.029 -3.652 -5.488 1.00 0.00 O ATOM 221 CB CYS A 15 2.634 -2.071 -2.640 1.00 0.00 C ATOM 222 SG CYS A 15 1.275 -1.659 -1.485 1.00 0.00 S ATOM 0 H CYS A 15 0.684 -3.115 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 15 2.424 -0.736 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.890 -3.123 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.516 -1.494 -2.362 1.00 0.00 H new ATOM 227 N CYS A 16 4.421 -1.880 -5.300 1.00 0.00 N ATOM 228 CA CYS A 16 5.441 -2.449 -6.164 1.00 0.00 C ATOM 229 C CYS A 16 6.357 -3.330 -5.311 1.00 0.00 C ATOM 230 O CYS A 16 7.052 -4.199 -5.835 1.00 0.00 O ATOM 231 CB CYS A 16 6.224 -1.364 -6.907 1.00 0.00 C ATOM 232 SG CYS A 16 5.536 -0.905 -8.541 1.00 0.00 S ATOM 0 H CYS A 16 4.644 -0.957 -4.927 1.00 0.00 H new ATOM 0 HA CYS A 16 4.969 -3.057 -6.936 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.265 -0.472 -6.282 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.250 -1.705 -7.043 1.00 0.00 H new ATOM 237 N THR A 17 6.328 -3.074 -4.011 1.00 0.00 N ATOM 238 CA THR A 17 7.146 -3.832 -3.081 1.00 0.00 C ATOM 239 C THR A 17 6.346 -4.994 -2.491 1.00 0.00 C ATOM 240 O THR A 17 6.628 -6.156 -2.777 1.00 0.00 O ATOM 241 CB THR A 17 7.680 -2.863 -2.024 1.00 0.00 C ATOM 242 OG1 THR A 17 6.531 -2.522 -1.253 1.00 0.00 O ATOM 243 CG2 THR A 17 8.135 -1.532 -2.625 1.00 0.00 C ATOM 0 H THR A 17 5.750 -2.352 -3.580 1.00 0.00 H new ATOM 0 HA THR A 17 7.998 -4.289 -3.585 1.00 0.00 H new ATOM 0 HB THR A 17 8.514 -3.326 -1.496 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.591 -2.946 -0.372 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.505 -0.882 -1.832 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.931 -1.712 -3.347 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.294 -1.052 -3.125 1.00 0.00 H new ATOM 251 N GLY A 18 5.361 -4.640 -1.678 1.00 0.00 N ATOM 252 CA GLY A 18 4.517 -5.640 -1.045 1.00 0.00 C ATOM 253 C GLY A 18 3.041 -5.245 -1.132 1.00 0.00 C ATOM 254 O GLY A 18 2.456 -5.252 -2.214 1.00 0.00 O ATOM 0 H GLY A 18 5.129 -3.675 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.668 -6.606 -1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.805 -5.756 -0.000 1.00 0.00 H new ATOM 258 N SER A 19 2.481 -4.913 0.021 1.00 0.00 N ATOM 259 CA SER A 19 1.085 -4.516 0.089 1.00 0.00 C ATOM 260 C SER A 19 0.932 -3.288 0.987 1.00 0.00 C ATOM 261 O SER A 19 1.912 -2.799 1.547 1.00 0.00 O ATOM 262 CB SER A 19 0.212 -5.663 0.605 1.00 0.00 C ATOM 263 OG SER A 19 -0.138 -6.575 -0.432 1.00 0.00 O ATOM 0 H SER A 19 2.969 -4.911 0.917 1.00 0.00 H new ATOM 0 HA SER A 19 0.752 -4.264 -0.918 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.743 -6.197 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.695 -5.256 1.051 1.00 0.00 H new ATOM 0 HG SER A 19 -1.096 -6.773 -0.383 1.00 0.00 H new ATOM 269 N CYS A 20 -0.304 -2.824 1.098 1.00 0.00 N ATOM 270 CA CYS A 20 -0.598 -1.662 1.918 1.00 0.00 C ATOM 271 C CYS A 20 -0.086 -1.932 3.334 1.00 0.00 C ATOM 272 O CYS A 20 -0.125 -3.067 3.806 1.00 0.00 O ATOM 273 CB CYS A 20 -2.090 -1.322 1.905 1.00 0.00 C ATOM 274 SG CYS A 20 -2.487 0.406 2.354 1.00 0.00 S ATOM 0 H CYS A 20 -1.114 -3.233 0.633 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.091 -0.788 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.486 -1.524 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.606 -1.990 2.595 1.00 0.00 H new ATOM 279 N ARG A 21 0.381 -0.870 3.973 1.00 0.00 N ATOM 280 CA ARG A 21 0.900 -0.978 5.327 1.00 0.00 C ATOM 281 C ARG A 21 0.545 0.273 6.133 1.00 0.00 C ATOM 282 O ARG A 21 1.321 1.226 6.180 1.00 0.00 O ATOM 283 CB ARG A 21 2.419 -1.159 5.321 1.00 0.00 C ATOM 284 CG ARG A 21 2.812 -2.472 4.641 1.00 0.00 C ATOM 285 CD ARG A 21 4.238 -2.880 5.018 1.00 0.00 C ATOM 286 NE ARG A 21 4.233 -3.600 6.312 1.00 0.00 N ATOM 287 CZ ARG A 21 5.301 -3.714 7.112 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.467 -3.155 6.758 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.204 -4.386 8.268 1.00 0.00 N ATOM 0 H ARG A 21 0.411 0.070 3.579 1.00 0.00 H new ATOM 0 HA ARG A 21 0.443 -1.853 5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.886 -0.322 4.802 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.794 -1.149 6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.116 -3.259 4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.735 -2.363 3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.661 -3.516 4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.872 -1.996 5.087 1.00 0.00 H new ATOM 0 HE ARG A 21 3.362 -4.036 6.613 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.541 -2.643 5.879 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.280 -3.242 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.317 -4.810 8.538 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.017 -4.473 8.877 1.00 0.00 H new ATOM 303 N SER A 22 -0.628 0.229 6.747 1.00 0.00 N ATOM 304 CA SER A 22 -1.095 1.346 7.549 1.00 0.00 C ATOM 305 C SER A 22 -1.554 2.488 6.639 1.00 0.00 C ATOM 306 O SER A 22 -1.542 3.651 7.041 1.00 0.00 O ATOM 307 CB SER A 22 -0.003 1.835 8.503 1.00 0.00 C ATOM 308 OG SER A 22 -0.436 1.823 9.861 1.00 0.00 O ATOM 0 H SER A 22 -1.269 -0.563 6.705 1.00 0.00 H new ATOM 0 HA SER A 22 -1.939 1.006 8.149 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.879 1.204 8.398 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.294 2.847 8.226 1.00 0.00 H new ATOM 0 HG SER A 22 0.289 2.140 10.438 1.00 0.00 H new ATOM 314 N GLY A 23 -1.946 2.117 5.429 1.00 0.00 N ATOM 315 CA GLY A 23 -2.408 3.094 4.459 1.00 0.00 C ATOM 316 C GLY A 23 -1.301 3.437 3.458 1.00 0.00 C ATOM 317 O GLY A 23 -1.559 4.075 2.438 1.00 0.00 O ATOM 0 H GLY A 23 -1.953 1.152 5.098 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.276 2.703 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.731 3.999 4.974 1.00 0.00 H new ATOM 321 N LYS A 24 -0.096 2.997 3.782 1.00 0.00 N ATOM 322 CA LYS A 24 1.049 3.248 2.925 1.00 0.00 C ATOM 323 C LYS A 24 1.620 1.914 2.437 1.00 0.00 C ATOM 324 O LYS A 24 1.856 1.008 3.236 1.00 0.00 O ATOM 325 CB LYS A 24 2.074 4.129 3.642 1.00 0.00 C ATOM 326 CG LYS A 24 1.391 5.051 4.654 1.00 0.00 C ATOM 327 CD LYS A 24 2.419 5.907 5.398 1.00 0.00 C ATOM 328 CE LYS A 24 1.830 6.466 6.695 1.00 0.00 C ATOM 329 NZ LYS A 24 2.492 7.739 7.057 1.00 0.00 N ATOM 0 H LYS A 24 0.113 2.467 4.628 1.00 0.00 H new ATOM 0 HA LYS A 24 0.745 3.808 2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.805 3.501 4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.620 4.726 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.679 5.697 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.823 4.455 5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.301 5.308 5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.745 6.728 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.759 6.627 6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.955 5.742 7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.081 8.105 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.510 7.575 7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.351 8.433 6.295 1.00 0.00 H new ATOM 343 N CYS A 25 1.824 1.836 1.131 1.00 0.00 N ATOM 344 CA CYS A 25 2.362 0.628 0.529 1.00 0.00 C ATOM 345 C CYS A 25 3.584 0.190 1.338 1.00 0.00 C ATOM 346 O CYS A 25 4.304 0.997 1.922 1.00 0.00 O ATOM 347 CB CYS A 25 2.700 0.834 -0.949 1.00 0.00 C ATOM 348 SG CYS A 25 1.337 0.453 -2.110 1.00 0.00 S ATOM 0 H CYS A 25 1.627 2.589 0.472 1.00 0.00 H new ATOM 0 HA CYS A 25 1.609 -0.160 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.005 1.870 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.558 0.211 -1.201 1.00 0.00 H new ATOM 353 N GLY A 26 3.805 -1.126 1.360 1.00 0.00 N ATOM 354 CA GLY A 26 4.923 -1.698 2.083 1.00 0.00 C ATOM 355 C GLY A 26 4.985 -3.202 1.856 1.00 0.00 C ATOM 356 O GLY A 26 3.994 -3.901 1.982 1.00 0.00 O ATOM 357 OXT GLY A 26 6.042 -3.742 1.538 1.00 0.00 O ATOM 0 H GLY A 26 3.218 -1.810 0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.853 -1.235 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.822 -1.488 3.148 1.00 0.00 H new TER 361 GLY A 26