USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -159:sc= -0.0937 (180deg=-0.546) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 72:sc= 0.618 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0611) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -2.49! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.152 -8.728 -4.402 1.00 0.00 N ATOM 24 CA CYS A 3 -1.737 -7.581 -3.602 1.00 0.00 C ATOM 25 C CYS A 3 -1.380 -7.996 -2.174 1.00 0.00 C ATOM 26 O CYS A 3 -2.080 -8.800 -1.557 1.00 0.00 O ATOM 27 CB CYS A 3 -2.856 -6.533 -3.575 1.00 0.00 C ATOM 28 SG CYS A 3 -2.452 -5.038 -2.613 1.00 0.00 S ATOM 0 HA CYS A 3 -0.846 -7.154 -4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.091 -6.241 -4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.755 -6.988 -3.159 1.00 0.00 H new ATOM 33 N TYR A 4 -0.298 -7.423 -1.647 1.00 0.00 N ATOM 34 CA TYR A 4 0.141 -7.711 -0.282 1.00 0.00 C ATOM 35 C TYR A 4 0.189 -6.432 0.540 1.00 0.00 C ATOM 36 O TYR A 4 0.936 -5.507 0.216 1.00 0.00 O ATOM 37 CB TYR A 4 1.522 -8.371 -0.277 1.00 0.00 C ATOM 38 CG TYR A 4 1.478 -9.878 -0.155 1.00 0.00 C ATOM 39 CD1 TYR A 4 1.113 -10.671 -1.234 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.798 -10.505 1.043 1.00 0.00 C ATOM 41 CE1 TYR A 4 1.070 -12.049 -1.124 1.00 0.00 C ATOM 42 CE2 TYR A 4 1.759 -11.880 1.161 1.00 0.00 C ATOM 43 CZ TYR A 4 1.393 -12.648 0.076 1.00 0.00 C ATOM 44 OH TYR A 4 1.350 -14.019 0.189 1.00 0.00 O ATOM 0 H TYR A 4 0.291 -6.756 -2.145 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.579 -8.400 0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.045 -8.105 -1.196 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.105 -7.966 0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.859 -10.205 -2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.082 -9.907 1.896 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.785 -12.653 -1.973 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.014 -12.352 2.099 1.00 0.00 H new ATOM 0 HH TYR A 4 1.607 -14.281 1.098 1.00 0.00 H new ATOM 54 N SER A 5 -0.603 -6.380 1.606 1.00 0.00 N ATOM 55 CA SER A 5 -0.641 -5.205 2.475 1.00 0.00 C ATOM 56 C SER A 5 0.729 -4.936 3.106 1.00 0.00 C ATOM 57 O SER A 5 1.047 -3.795 3.444 1.00 0.00 O ATOM 58 CB SER A 5 -1.693 -5.383 3.568 1.00 0.00 C ATOM 59 OG SER A 5 -1.402 -6.511 4.377 1.00 0.00 O ATOM 0 H SER A 5 -1.227 -7.135 1.890 1.00 0.00 H new ATOM 0 HA SER A 5 -0.908 -4.346 1.860 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.733 -4.487 4.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.677 -5.501 3.114 1.00 0.00 H new ATOM 0 HG SER A 5 -2.089 -6.602 5.070 1.00 0.00 H new ATOM 65 N SER A 6 1.542 -5.990 3.245 1.00 0.00 N ATOM 66 CA SER A 6 2.879 -5.853 3.819 1.00 0.00 C ATOM 67 C SER A 6 3.846 -5.314 2.773 1.00 0.00 C ATOM 68 O SER A 6 4.692 -4.474 3.076 1.00 0.00 O ATOM 69 CB SER A 6 3.377 -7.197 4.359 1.00 0.00 C ATOM 70 OG SER A 6 3.404 -7.199 5.776 1.00 0.00 O ATOM 0 H SER A 6 1.296 -6.941 2.969 1.00 0.00 H new ATOM 0 HA SER A 6 2.827 -5.148 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.729 -7.998 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.376 -7.400 3.973 1.00 0.00 H new ATOM 0 HG SER A 6 3.724 -8.068 6.096 1.00 0.00 H new ATOM 76 N ASP A 7 3.687 -5.778 1.536 1.00 0.00 N ATOM 77 CA ASP A 7 4.522 -5.317 0.434 1.00 0.00 C ATOM 78 C ASP A 7 4.125 -3.897 0.078 1.00 0.00 C ATOM 79 O ASP A 7 4.974 -3.023 -0.096 1.00 0.00 O ATOM 80 CB ASP A 7 4.351 -6.230 -0.781 1.00 0.00 C ATOM 81 CG ASP A 7 5.670 -6.557 -1.454 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.211 -5.678 -2.159 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.161 -7.691 -1.275 1.00 0.00 O ATOM 0 H ASP A 7 2.988 -6.472 1.273 1.00 0.00 H new ATOM 0 HA ASP A 7 5.569 -5.342 0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.866 -7.156 -0.470 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.689 -5.750 -1.501 1.00 0.00 H new ATOM 88 N CYS A 8 2.814 -3.681 0.008 1.00 0.00 N ATOM 89 CA CYS A 8 2.259 -2.372 -0.285 1.00 0.00 C ATOM 90 C CYS A 8 2.868 -1.332 0.631 1.00 0.00 C ATOM 91 O CYS A 8 3.398 -0.317 0.179 1.00 0.00 O ATOM 92 CB CYS A 8 0.751 -2.382 -0.078 1.00 0.00 C ATOM 93 SG CYS A 8 -0.032 -0.762 -0.336 1.00 0.00 S ATOM 0 H CYS A 8 2.113 -4.408 0.153 1.00 0.00 H new ATOM 0 HA CYS A 8 2.486 -2.128 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.304 -3.105 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.534 -2.723 0.934 1.00 0.00 H new ATOM 98 N ARG A 9 2.788 -1.607 1.929 1.00 0.00 N ATOM 99 CA ARG A 9 3.332 -0.711 2.926 1.00 0.00 C ATOM 100 C ARG A 9 4.798 -0.405 2.637 1.00 0.00 C ATOM 101 O ARG A 9 5.197 0.757 2.639 1.00 0.00 O ATOM 102 CB ARG A 9 3.199 -1.306 4.319 1.00 0.00 C ATOM 103 CG ARG A 9 3.835 -0.431 5.369 1.00 0.00 C ATOM 104 CD ARG A 9 4.312 -1.229 6.572 1.00 0.00 C ATOM 105 NE ARG A 9 5.754 -1.478 6.534 1.00 0.00 N ATOM 106 CZ ARG A 9 6.478 -1.847 7.592 1.00 0.00 C ATOM 107 NH1 ARG A 9 5.901 -2.024 8.779 1.00 0.00 N ATOM 108 NH2 ARG A 9 7.786 -2.045 7.464 1.00 0.00 N ATOM 0 H ARG A 9 2.350 -2.446 2.309 1.00 0.00 H new ATOM 0 HA ARG A 9 2.762 0.217 2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.144 -1.446 4.554 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.664 -2.292 4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.679 0.103 4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.117 0.321 5.696 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.062 -0.690 7.486 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.782 -2.181 6.608 1.00 0.00 H new ATOM 0 HE ARG A 9 6.236 -1.362 5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.897 -1.877 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.463 -2.306 9.582 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.235 -1.915 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.341 -2.327 8.272 1.00 0.00 H new ATOM 122 N VAL A 10 5.592 -1.446 2.376 1.00 0.00 N ATOM 123 CA VAL A 10 7.008 -1.255 2.074 1.00 0.00 C ATOM 124 C VAL A 10 7.171 -0.336 0.864 1.00 0.00 C ATOM 125 O VAL A 10 8.065 0.510 0.834 1.00 0.00 O ATOM 126 CB VAL A 10 7.729 -2.598 1.807 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.198 -2.369 1.470 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.588 -3.534 3.000 1.00 0.00 C ATOM 0 H VAL A 10 5.282 -2.418 2.368 1.00 0.00 H new ATOM 0 HA VAL A 10 7.467 -0.796 2.950 1.00 0.00 H new ATOM 0 HB VAL A 10 7.255 -3.070 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.683 -3.328 1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.274 -1.747 0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.689 -1.868 2.304 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.103 -4.472 2.790 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.028 -3.068 3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.532 -3.733 3.184 1.00 0.00 H new ATOM 138 N LYS A 11 6.280 -0.493 -0.118 1.00 0.00 N ATOM 139 CA LYS A 11 6.305 0.339 -1.314 1.00 0.00 C ATOM 140 C LYS A 11 5.928 1.779 -0.978 1.00 0.00 C ATOM 141 O LYS A 11 6.413 2.713 -1.612 1.00 0.00 O ATOM 142 CB LYS A 11 5.351 -0.210 -2.378 1.00 0.00 C ATOM 143 CG LYS A 11 5.658 -1.633 -2.820 1.00 0.00 C ATOM 144 CD LYS A 11 5.512 -1.796 -4.324 1.00 0.00 C ATOM 145 CE LYS A 11 5.613 -3.257 -4.737 1.00 0.00 C ATOM 146 NZ LYS A 11 5.676 -3.416 -6.218 1.00 0.00 N ATOM 0 H LYS A 11 5.535 -1.189 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 11 7.320 0.323 -1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.333 -0.174 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.383 0.444 -3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.673 -1.896 -2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.987 -2.325 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.552 -1.392 -4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.285 -1.219 -4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.501 -3.700 -4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.753 -3.803 -4.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.744 -4.426 -6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.817 -3.016 -6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.511 -2.917 -6.586 1.00 0.00 H new ATOM 160 N CYS A 12 5.075 1.954 0.029 1.00 0.00 N ATOM 161 CA CYS A 12 4.656 3.289 0.444 1.00 0.00 C ATOM 162 C CYS A 12 5.697 3.912 1.369 1.00 0.00 C ATOM 163 O CYS A 12 5.968 5.110 1.285 1.00 0.00 O ATOM 164 CB CYS A 12 3.287 3.248 1.128 1.00 0.00 C ATOM 165 SG CYS A 12 1.923 2.718 0.043 1.00 0.00 S ATOM 0 H CYS A 12 4.663 1.193 0.569 1.00 0.00 H new ATOM 0 HA CYS A 12 4.569 3.908 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.340 2.572 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.060 4.239 1.520 1.00 0.00 H new ATOM 170 N VAL A 13 6.300 3.094 2.235 1.00 0.00 N ATOM 171 CA VAL A 13 7.326 3.575 3.151 1.00 0.00 C ATOM 172 C VAL A 13 8.545 4.077 2.374 1.00 0.00 C ATOM 173 O VAL A 13 9.201 5.033 2.784 1.00 0.00 O ATOM 174 CB VAL A 13 7.759 2.467 4.134 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.912 2.937 5.014 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.582 2.014 4.987 1.00 0.00 C ATOM 0 H VAL A 13 6.093 2.099 2.318 1.00 0.00 H new ATOM 0 HA VAL A 13 6.899 4.399 3.723 1.00 0.00 H new ATOM 0 HB VAL A 13 8.107 1.615 3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.198 2.137 5.697 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.764 3.200 4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.600 3.810 5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.909 1.233 5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.199 2.860 5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.794 1.624 4.342 1.00 0.00 H new ATOM 186 N ALA A 14 8.827 3.426 1.244 1.00 0.00 N ATOM 187 CA ALA A 14 9.957 3.801 0.397 1.00 0.00 C ATOM 188 C ALA A 14 9.580 4.892 -0.608 1.00 0.00 C ATOM 189 O ALA A 14 10.451 5.612 -1.098 1.00 0.00 O ATOM 190 CB ALA A 14 10.484 2.586 -0.340 1.00 0.00 C ATOM 0 H ALA A 14 8.286 2.635 0.895 1.00 0.00 H new ATOM 0 HA ALA A 14 10.734 4.201 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.326 2.878 -0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.812 1.837 0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.694 2.168 -0.964 1.00 0.00 H new ATOM 196 N MET A 15 8.284 5.018 -0.914 1.00 0.00 N ATOM 197 CA MET A 15 7.823 6.029 -1.866 1.00 0.00 C ATOM 198 C MET A 15 7.394 7.315 -1.153 1.00 0.00 C ATOM 199 O MET A 15 6.760 8.184 -1.754 1.00 0.00 O ATOM 200 CB MET A 15 6.660 5.489 -2.704 1.00 0.00 C ATOM 201 CG MET A 15 7.077 4.478 -3.758 1.00 0.00 C ATOM 202 SD MET A 15 7.816 5.249 -5.212 1.00 0.00 S ATOM 203 CE MET A 15 6.382 6.036 -5.944 1.00 0.00 C ATOM 0 H MET A 15 7.544 4.438 -0.520 1.00 0.00 H new ATOM 0 HA MET A 15 8.660 6.265 -2.524 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.931 5.026 -2.039 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.160 6.324 -3.194 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.790 3.778 -3.322 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.206 3.898 -4.063 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.572 6.227 -7.000 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.517 5.381 -5.844 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.184 6.979 -5.434 1.00 0.00 H new ATOM 213 N GLY A 16 7.761 7.442 0.126 1.00 0.00 N ATOM 214 CA GLY A 16 7.420 8.636 0.886 1.00 0.00 C ATOM 215 C GLY A 16 5.976 8.661 1.358 1.00 0.00 C ATOM 216 O GLY A 16 5.201 9.531 0.953 1.00 0.00 O ATOM 0 H GLY A 16 8.287 6.740 0.646 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.078 8.707 1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.608 9.515 0.270 1.00 0.00 H new ATOM 220 N PHE A 17 5.618 7.714 2.223 1.00 0.00 N ATOM 221 CA PHE A 17 4.260 7.627 2.763 1.00 0.00 C ATOM 222 C PHE A 17 4.294 7.154 4.217 1.00 0.00 C ATOM 223 O PHE A 17 5.306 6.622 4.679 1.00 0.00 O ATOM 224 CB PHE A 17 3.404 6.671 1.926 1.00 0.00 C ATOM 225 CG PHE A 17 3.125 7.162 0.536 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.024 7.955 0.283 1.00 0.00 C ATOM 227 CD2 PHE A 17 3.962 6.823 -0.513 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.760 8.408 -0.995 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.705 7.271 -1.795 1.00 0.00 C ATOM 230 CZ PHE A 17 2.601 8.064 -2.036 1.00 0.00 C ATOM 0 H PHE A 17 6.252 6.993 2.567 1.00 0.00 H new ATOM 0 HA PHE A 17 3.815 8.621 2.723 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.908 5.706 1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.457 6.504 2.439 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.362 8.224 1.093 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.826 6.201 -0.328 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.897 9.030 -1.180 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.366 7.002 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.395 8.415 -3.036 1.00 0.00 H new ATOM 240 N SER A 18 3.188 7.345 4.939 1.00 0.00 N ATOM 241 CA SER A 18 3.117 6.926 6.343 1.00 0.00 C ATOM 242 C SER A 18 2.707 5.457 6.494 1.00 0.00 C ATOM 243 O SER A 18 2.649 4.945 7.614 1.00 0.00 O ATOM 244 CB SER A 18 2.154 7.819 7.137 1.00 0.00 C ATOM 245 OG SER A 18 2.272 9.180 6.755 1.00 0.00 O ATOM 0 H SER A 18 2.338 7.781 4.582 1.00 0.00 H new ATOM 0 HA SER A 18 4.123 7.034 6.748 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.129 7.483 6.978 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.360 7.720 8.203 1.00 0.00 H new ATOM 0 HG SER A 18 1.645 9.722 7.277 1.00 0.00 H new ATOM 251 N SER A 19 2.431 4.787 5.367 1.00 0.00 N ATOM 252 CA SER A 19 2.028 3.370 5.361 1.00 0.00 C ATOM 253 C SER A 19 1.330 3.008 4.045 1.00 0.00 C ATOM 254 O SER A 19 1.244 3.832 3.134 1.00 0.00 O ATOM 255 CB SER A 19 1.109 3.051 6.545 1.00 0.00 C ATOM 256 OG SER A 19 1.823 2.397 7.582 1.00 0.00 O ATOM 0 H SER A 19 2.480 5.206 4.439 1.00 0.00 H new ATOM 0 HA SER A 19 2.933 2.770 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.669 3.972 6.927 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.286 2.419 6.211 1.00 0.00 H new ATOM 0 HG SER A 19 2.418 3.038 8.024 1.00 0.00 H new ATOM 262 N GLY A 20 0.835 1.774 3.955 1.00 0.00 N ATOM 263 CA GLY A 20 0.147 1.325 2.751 1.00 0.00 C ATOM 264 C GLY A 20 -0.658 0.061 2.986 1.00 0.00 C ATOM 265 O GLY A 20 -0.417 -0.660 3.957 1.00 0.00 O ATOM 0 H GLY A 20 0.898 1.075 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.516 2.115 2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.878 1.146 1.963 1.00 0.00 H new ATOM 269 N LYS A 21 -1.622 -0.211 2.103 1.00 0.00 N ATOM 270 CA LYS A 21 -2.461 -1.392 2.231 1.00 0.00 C ATOM 271 C LYS A 21 -2.967 -1.885 0.886 1.00 0.00 C ATOM 272 O LYS A 21 -2.652 -1.339 -0.169 1.00 0.00 O ATOM 273 CB LYS A 21 -3.663 -1.104 3.130 1.00 0.00 C ATOM 274 CG LYS A 21 -4.652 -0.106 2.538 1.00 0.00 C ATOM 275 CD LYS A 21 -5.709 0.307 3.551 1.00 0.00 C ATOM 276 CE LYS A 21 -6.740 1.242 2.935 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.791 1.640 3.915 1.00 0.00 N ATOM 0 H LYS A 21 -1.836 0.373 1.295 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.837 -2.169 2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.184 -2.039 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.306 -0.723 4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.115 0.777 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.136 -0.547 1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.208 -0.581 3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.230 0.799 4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.240 2.134 2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.208 0.753 2.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.472 2.276 3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.286 0.792 4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.349 2.130 4.719 1.00 0.00 H new ATOM 291 N CYS A 22 -3.775 -2.916 0.962 1.00 0.00 N ATOM 292 CA CYS A 22 -4.375 -3.524 -0.213 1.00 0.00 C ATOM 293 C CYS A 22 -5.841 -3.140 -0.328 1.00 0.00 C ATOM 294 O CYS A 22 -6.622 -3.331 0.606 1.00 0.00 O ATOM 295 CB CYS A 22 -4.235 -5.044 -0.159 1.00 0.00 C ATOM 296 SG CYS A 22 -2.603 -5.651 -0.683 1.00 0.00 S ATOM 0 H CYS A 22 -4.039 -3.362 1.841 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.849 -3.153 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.428 -5.381 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.000 -5.493 -0.793 1.00 0.00 H new ATOM 301 N ILE A 23 -6.200 -2.616 -1.489 1.00 0.00 N ATOM 302 CA ILE A 23 -7.570 -2.210 -1.768 1.00 0.00 C ATOM 303 C ILE A 23 -8.238 -3.298 -2.611 1.00 0.00 C ATOM 304 O ILE A 23 -7.880 -4.470 -2.480 1.00 0.00 O ATOM 305 CB ILE A 23 -7.630 -0.839 -2.502 1.00 0.00 C ATOM 306 CG1 ILE A 23 -6.350 -0.019 -2.277 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.834 -0.040 -2.034 1.00 0.00 C ATOM 308 CD1 ILE A 23 -5.824 0.638 -3.535 1.00 0.00 C ATOM 0 H ILE A 23 -5.554 -2.460 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.100 -2.086 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.721 -1.045 -3.569 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.548 0.750 -1.530 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.578 -0.670 -1.867 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.862 0.916 -2.557 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.746 -0.597 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.760 0.135 -0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.920 1.200 -3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.594 -0.127 -4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.579 1.315 -3.935 1.00 0.00 H new ATOM 320 N ASN A 24 -9.189 -2.929 -3.474 1.00 0.00 N ATOM 321 CA ASN A 24 -9.866 -3.895 -4.328 1.00 0.00 C ATOM 322 C ASN A 24 -8.874 -4.920 -4.883 1.00 0.00 C ATOM 323 O ASN A 24 -9.130 -6.124 -4.869 1.00 0.00 O ATOM 324 CB ASN A 24 -10.577 -3.190 -5.486 1.00 0.00 C ATOM 325 CG ASN A 24 -12.080 -3.383 -5.443 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.578 -4.498 -5.593 1.00 0.00 O ATOM 327 ND2 ASN A 24 -12.811 -2.294 -5.238 1.00 0.00 N ATOM 0 H ASN A 24 -9.504 -1.967 -3.596 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.607 -4.414 -3.720 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.349 -2.125 -5.454 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.191 -3.571 -6.432 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.828 -2.362 -5.200 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.356 -1.389 -5.119 1.00 0.00 H new ATOM 334 N SER A 25 -7.733 -4.414 -5.352 1.00 0.00 N ATOM 335 CA SER A 25 -6.668 -5.245 -5.902 1.00 0.00 C ATOM 336 C SER A 25 -5.455 -4.384 -6.267 1.00 0.00 C ATOM 337 O SER A 25 -4.738 -4.670 -7.228 1.00 0.00 O ATOM 338 CB SER A 25 -7.168 -6.015 -7.131 1.00 0.00 C ATOM 339 OG SER A 25 -6.892 -7.401 -7.018 1.00 0.00 O ATOM 0 H SER A 25 -7.524 -3.416 -5.360 1.00 0.00 H new ATOM 0 HA SER A 25 -6.365 -5.967 -5.143 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.241 -5.864 -7.245 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.693 -5.619 -8.029 1.00 0.00 H new ATOM 0 HG SER A 25 -7.223 -7.866 -7.814 1.00 0.00 H new ATOM 345 N LYS A 26 -5.235 -3.324 -5.482 1.00 0.00 N ATOM 346 CA LYS A 26 -4.128 -2.405 -5.695 1.00 0.00 C ATOM 347 C LYS A 26 -3.603 -1.895 -4.361 1.00 0.00 C ATOM 348 O LYS A 26 -4.293 -1.961 -3.342 1.00 0.00 O ATOM 349 CB LYS A 26 -4.568 -1.221 -6.563 1.00 0.00 C ATOM 350 CG LYS A 26 -4.859 -1.589 -8.010 1.00 0.00 C ATOM 351 CD LYS A 26 -5.957 -0.715 -8.597 1.00 0.00 C ATOM 352 CE LYS A 26 -7.327 -1.365 -8.454 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.060 -0.871 -7.254 1.00 0.00 N ATOM 0 H LYS A 26 -5.823 -3.085 -4.683 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.333 -2.943 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.461 -0.775 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.789 -0.459 -6.542 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.951 -1.482 -8.603 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.156 -2.636 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.959 0.253 -8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.750 -0.529 -9.651 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.918 -1.164 -9.347 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.209 -2.447 -8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.024 -1.261 -7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.561 -1.174 -6.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.107 0.168 -7.279 1.00 0.00 H new ATOM 367 N CYS A 27 -2.381 -1.394 -4.379 1.00 0.00 N ATOM 368 CA CYS A 27 -1.732 -0.867 -3.198 1.00 0.00 C ATOM 369 C CYS A 27 -2.095 0.590 -2.965 1.00 0.00 C ATOM 370 O CYS A 27 -1.889 1.445 -3.826 1.00 0.00 O ATOM 371 CB CYS A 27 -0.226 -0.990 -3.354 1.00 0.00 C ATOM 372 SG CYS A 27 0.753 -0.115 -2.088 1.00 0.00 S ATOM 0 H CYS A 27 -1.809 -1.342 -5.222 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.073 -1.444 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.041 -2.046 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.055 -0.610 -4.336 1.00 0.00 H new ATOM 377 N LYS A 28 -2.595 0.859 -1.775 1.00 0.00 N ATOM 378 CA LYS A 28 -2.952 2.208 -1.371 1.00 0.00 C ATOM 379 C LYS A 28 -1.964 2.677 -0.318 1.00 0.00 C ATOM 380 O LYS A 28 -1.477 1.877 0.477 1.00 0.00 O ATOM 381 CB LYS A 28 -4.379 2.260 -0.825 1.00 0.00 C ATOM 382 CG LYS A 28 -4.793 3.625 -0.289 1.00 0.00 C ATOM 383 CD LYS A 28 -5.971 4.196 -1.065 1.00 0.00 C ATOM 384 CE LYS A 28 -5.753 5.661 -1.414 1.00 0.00 C ATOM 385 NZ LYS A 28 -5.148 5.831 -2.767 1.00 0.00 N ATOM 0 H LYS A 28 -2.766 0.151 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.911 2.866 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.070 1.968 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.478 1.524 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.058 3.538 0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.949 4.312 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.118 3.621 -1.979 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.881 4.093 -0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.706 6.188 -1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.104 6.119 -0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.017 6.844 -2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.226 5.350 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.778 5.418 -3.484 1.00 0.00 H new ATOM 399 N CYS A 29 -1.660 3.962 -0.314 1.00 0.00 N ATOM 400 CA CYS A 29 -0.712 4.498 0.651 1.00 0.00 C ATOM 401 C CYS A 29 -1.411 5.314 1.728 1.00 0.00 C ATOM 402 O CYS A 29 -2.476 5.895 1.501 1.00 0.00 O ATOM 403 CB CYS A 29 0.362 5.334 -0.044 1.00 0.00 C ATOM 404 SG CYS A 29 1.512 4.365 -1.076 1.00 0.00 S ATOM 0 H CYS A 29 -2.050 4.649 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.228 3.651 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.124 6.084 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.935 5.871 0.712 1.00 0.00 H new ATOM 409 N TYR A 30 -0.796 5.341 2.902 1.00 0.00 N ATOM 410 CA TYR A 30 -1.331 6.063 4.050 1.00 0.00 C ATOM 411 C TYR A 30 -0.727 7.461 4.134 1.00 0.00 C ATOM 412 O TYR A 30 -0.059 7.802 5.113 1.00 0.00 O ATOM 413 CB TYR A 30 -1.039 5.302 5.348 1.00 0.00 C ATOM 414 CG TYR A 30 -1.753 3.970 5.483 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.346 3.342 4.393 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.826 3.341 6.717 1.00 0.00 C ATOM 417 CE1 TYR A 30 -2.990 2.130 4.534 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.468 2.128 6.867 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.050 1.527 5.773 1.00 0.00 C ATOM 420 OH TYR A 30 -3.692 0.319 5.919 1.00 0.00 O ATOM 0 H TYR A 30 0.087 4.864 3.086 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.410 6.148 3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.035 5.130 5.417 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.316 5.933 6.192 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.302 3.810 3.421 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.372 3.809 7.578 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.445 1.655 3.677 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.514 1.653 7.836 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.641 0.033 6.855 1.00 0.00 H new ATOM 430 N LYS A 31 -0.965 8.261 3.101 1.00 0.00 N ATOM 431 CA LYS A 31 -0.448 9.626 3.052 1.00 0.00 C ATOM 432 C LYS A 31 -0.809 10.398 4.320 1.00 0.00 C ATOM 433 O LYS A 31 0.113 10.955 4.951 1.00 0.00 O ATOM 434 CB LYS A 31 -0.996 10.362 1.825 1.00 0.00 C ATOM 435 CG LYS A 31 0.079 10.784 0.842 1.00 0.00 C ATOM 436 CD LYS A 31 1.009 11.827 1.442 1.00 0.00 C ATOM 437 CE LYS A 31 2.465 11.538 1.109 1.00 0.00 C ATOM 438 NZ LYS A 31 3.392 12.445 1.840 1.00 0.00 N ATOM 439 OXT LYS A 31 -2.010 10.438 4.670 1.00 0.00 O ATOM 0 H LYS A 31 -1.513 7.989 2.285 1.00 0.00 H new ATOM 0 HA LYS A 31 0.638 9.568 2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.711 9.717 1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.542 11.246 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.658 9.912 0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.387 11.186 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.739 12.814 1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.880 11.850 2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.696 10.503 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.621 11.648 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.374 12.216 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.188 13.431 1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.262 12.322 2.864 1.00 0.00 H new