USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -22:sc= 0.753 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00453 USER MOD Single : A 21 LYS NZ :NH3+ -159:sc= -0.0274 (180deg=-0.456) USER MOD Single : A 25 THR OG1 : rot 36:sc= 0.398 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.322 9.720 -18.202 1.00 0.00 N ATOM 2 CA SER A 1 25.850 10.794 -17.340 1.00 0.00 C ATOM 3 C SER A 1 27.224 11.248 -17.877 1.00 0.00 C ATOM 4 O SER A 1 28.118 10.411 -18.064 1.00 0.00 O ATOM 5 CB SER A 1 25.976 10.283 -15.901 1.00 0.00 C ATOM 6 OG SER A 1 24.699 9.937 -15.382 1.00 0.00 O ATOM 0 H1 SER A 1 24.396 9.411 -17.844 1.00 0.00 H new ATOM 0 H2 SER A 1 25.216 10.075 -19.174 1.00 0.00 H new ATOM 0 H3 SER A 1 25.981 8.915 -18.197 1.00 0.00 H new ATOM 0 HA SER A 1 25.169 11.645 -17.348 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.634 9.414 -15.874 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.434 11.049 -15.275 1.00 0.00 H new ATOM 0 HG SER A 1 24.797 9.611 -14.463 1.00 0.00 H new ATOM 14 N LYS A 2 27.371 12.571 -18.105 1.00 0.00 N ATOM 15 CA LYS A 2 28.647 13.197 -18.567 1.00 0.00 C ATOM 16 C LYS A 2 28.687 14.612 -17.939 1.00 0.00 C ATOM 17 O LYS A 2 27.752 15.399 -18.132 1.00 0.00 O ATOM 18 CB LYS A 2 28.803 13.333 -20.108 1.00 0.00 C ATOM 19 CG LYS A 2 28.955 12.018 -20.911 1.00 0.00 C ATOM 20 CD LYS A 2 29.095 12.213 -22.439 1.00 0.00 C ATOM 21 CE LYS A 2 29.241 10.921 -23.270 1.00 0.00 C ATOM 22 NZ LYS A 2 30.603 10.345 -23.253 1.00 0.00 N ATOM 0 H LYS A 2 26.614 13.242 -17.977 1.00 0.00 H new ATOM 0 HA LYS A 2 29.463 12.544 -18.257 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.934 13.867 -20.492 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.675 13.956 -20.308 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.830 11.482 -20.544 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.089 11.386 -20.716 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.222 12.757 -22.798 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.963 12.844 -22.628 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.539 10.178 -22.893 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.959 11.131 -24.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.622 9.481 -23.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.277 11.036 -23.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.869 10.112 -22.275 1.00 0.00 H new ATOM 36 N TYR A 3 29.785 14.920 -17.216 1.00 0.00 N ATOM 37 CA TYR A 3 29.979 16.213 -16.518 1.00 0.00 C ATOM 38 C TYR A 3 30.576 17.254 -17.488 1.00 0.00 C ATOM 39 O TYR A 3 31.634 16.981 -18.065 1.00 0.00 O ATOM 40 CB TYR A 3 30.884 16.024 -15.269 1.00 0.00 C ATOM 41 CG TYR A 3 32.422 15.751 -15.410 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.915 14.646 -16.099 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.339 16.653 -14.873 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.275 14.461 -16.256 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.698 16.444 -15.006 1.00 0.00 C ATOM 46 CZ TYR A 3 35.166 15.352 -15.702 1.00 0.00 C ATOM 47 OH TYR A 3 36.515 15.155 -15.845 1.00 0.00 O ATOM 0 H TYR A 3 30.567 14.276 -17.098 1.00 0.00 H new ATOM 0 HA TYR A 3 29.012 16.582 -16.177 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.775 16.921 -14.659 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.466 15.196 -14.696 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.227 13.926 -16.515 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.983 17.526 -14.346 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.641 13.613 -16.816 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.396 17.139 -14.563 1.00 0.00 H new ATOM 0 HH TYR A 3 37.001 15.877 -15.394 1.00 0.00 H new ATOM 57 N GLU A 4 29.926 18.418 -17.594 1.00 0.00 N ATOM 58 CA GLU A 4 30.481 19.601 -18.303 1.00 0.00 C ATOM 59 C GLU A 4 30.734 20.578 -17.123 1.00 0.00 C ATOM 60 O GLU A 4 29.784 21.230 -16.676 1.00 0.00 O ATOM 61 CB GLU A 4 29.547 19.957 -19.511 1.00 0.00 C ATOM 62 CG GLU A 4 29.460 21.421 -20.000 1.00 0.00 C ATOM 63 CD GLU A 4 28.456 21.634 -21.131 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.606 21.024 -22.212 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.504 22.421 -20.937 1.00 0.00 O ATOM 0 H GLU A 4 29.001 18.578 -17.195 1.00 0.00 H new ATOM 0 HA GLU A 4 31.422 19.530 -18.848 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.862 19.348 -20.358 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.538 19.640 -19.248 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.187 22.059 -19.160 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.446 21.741 -20.337 1.00 0.00 H new ATOM 72 N TYR A 5 31.997 20.618 -16.630 1.00 0.00 N ATOM 73 CA TYR A 5 32.421 21.498 -15.513 1.00 0.00 C ATOM 74 C TYR A 5 33.327 22.546 -16.155 1.00 0.00 C ATOM 75 O TYR A 5 34.319 22.209 -16.813 1.00 0.00 O ATOM 76 CB TYR A 5 33.038 20.711 -14.306 1.00 0.00 C ATOM 77 CG TYR A 5 34.545 20.338 -14.132 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.299 19.797 -15.166 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.178 20.570 -12.911 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.655 19.574 -15.008 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.535 20.366 -12.763 1.00 0.00 C ATOM 82 CZ TYR A 5 37.273 19.864 -13.811 1.00 0.00 C ATOM 83 OH TYR A 5 38.624 19.677 -13.673 1.00 0.00 O ATOM 0 H TYR A 5 32.752 20.039 -16.997 1.00 0.00 H new ATOM 0 HA TYR A 5 31.578 21.990 -15.028 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.770 21.279 -13.415 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.493 19.768 -14.259 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.822 19.548 -16.102 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.597 20.915 -12.068 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.232 19.171 -15.827 1.00 0.00 H new ATOM 0 HE2 TYR A 5 37.018 20.600 -11.826 1.00 0.00 H new ATOM 0 HH TYR A 5 38.899 19.931 -12.767 1.00 0.00 H new ATOM 93 N THR A 6 32.906 23.802 -15.979 1.00 0.00 N ATOM 94 CA THR A 6 33.486 24.954 -16.696 1.00 0.00 C ATOM 95 C THR A 6 34.319 25.745 -15.656 1.00 0.00 C ATOM 96 O THR A 6 33.828 26.050 -14.560 1.00 0.00 O ATOM 97 CB THR A 6 32.338 25.781 -17.350 1.00 0.00 C ATOM 98 OG1 THR A 6 31.309 24.948 -17.881 1.00 0.00 O ATOM 99 CG2 THR A 6 32.814 26.616 -18.538 1.00 0.00 C ATOM 0 H THR A 6 32.154 24.054 -15.337 1.00 0.00 H new ATOM 0 HA THR A 6 34.144 24.665 -17.516 1.00 0.00 H new ATOM 0 HB THR A 6 31.975 26.412 -16.539 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.609 25.506 -18.280 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.973 27.171 -18.953 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.582 27.316 -18.207 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.228 25.958 -19.302 1.00 0.00 H new ATOM 107 N ILE A 7 35.563 26.080 -16.043 1.00 0.00 N ATOM 108 CA ILE A 7 36.587 26.597 -15.103 1.00 0.00 C ATOM 109 C ILE A 7 37.033 27.915 -15.866 1.00 0.00 C ATOM 110 O ILE A 7 37.870 27.725 -16.760 1.00 0.00 O ATOM 111 CB ILE A 7 37.703 25.515 -14.722 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.249 24.132 -14.092 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.732 26.121 -13.721 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.557 23.095 -14.978 1.00 0.00 C ATOM 0 H ILE A 7 35.890 26.003 -17.006 1.00 0.00 H new ATOM 0 HA ILE A 7 36.254 26.821 -14.090 1.00 0.00 H new ATOM 0 HB ILE A 7 38.101 25.277 -15.709 1.00 0.00 H new ATOM 0 HG12 ILE A 7 38.135 23.660 -13.666 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.577 24.355 -13.263 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.483 25.371 -13.473 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.217 26.984 -14.176 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.216 26.432 -12.813 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.317 22.212 -14.385 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.639 23.519 -15.386 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.221 22.813 -15.795 1.00 0.00 H new ATOM 140 N SER A 9 37.356 30.377 -18.677 1.00 0.00 N ATOM 141 CA SER A 9 36.867 30.411 -20.084 1.00 0.00 C ATOM 142 C SER A 9 36.917 29.023 -20.796 1.00 0.00 C ATOM 143 O SER A 9 36.618 28.965 -21.997 1.00 0.00 O ATOM 144 CB SER A 9 37.713 31.472 -20.816 1.00 0.00 C ATOM 145 OG SER A 9 37.259 31.618 -22.155 1.00 0.00 O ATOM 0 HA SER A 9 35.809 30.672 -20.100 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.645 32.427 -20.294 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.763 31.180 -20.809 1.00 0.00 H new ATOM 0 HG SER A 9 36.773 30.811 -22.425 1.00 0.00 H new ATOM 151 N TYR A 10 37.262 27.922 -20.080 1.00 0.00 N ATOM 152 CA TYR A 10 37.570 26.609 -20.692 1.00 0.00 C ATOM 153 C TYR A 10 36.487 25.605 -20.241 1.00 0.00 C ATOM 154 O TYR A 10 36.280 25.442 -19.030 1.00 0.00 O ATOM 155 CB TYR A 10 38.991 26.179 -20.220 1.00 0.00 C ATOM 156 CG TYR A 10 39.737 25.276 -21.220 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.562 23.898 -21.202 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.604 25.839 -22.153 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.243 23.098 -22.099 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.282 25.032 -23.046 1.00 0.00 C ATOM 161 CZ TYR A 10 41.103 23.664 -23.018 1.00 0.00 C ATOM 162 OH TYR A 10 41.776 22.868 -23.907 1.00 0.00 O ATOM 0 H TYR A 10 37.334 27.923 -19.063 1.00 0.00 H new ATOM 0 HA TYR A 10 37.567 26.652 -21.781 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.588 27.073 -20.038 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.903 25.655 -19.268 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.891 23.450 -20.484 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.747 26.909 -22.179 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.102 22.027 -22.081 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.954 25.473 -23.768 1.00 0.00 H new ATOM 0 HH TYR A 10 42.339 23.425 -24.484 1.00 0.00 H new ATOM 172 N THR A 11 35.815 24.940 -21.208 1.00 0.00 N ATOM 173 CA THR A 11 34.715 23.982 -20.935 1.00 0.00 C ATOM 174 C THR A 11 35.381 22.581 -20.954 1.00 0.00 C ATOM 175 O THR A 11 35.911 22.161 -21.991 1.00 0.00 O ATOM 176 CB THR A 11 33.597 24.151 -22.007 1.00 0.00 C ATOM 177 OG1 THR A 11 33.315 25.526 -22.255 1.00 0.00 O ATOM 178 CG2 THR A 11 32.243 23.516 -21.645 1.00 0.00 C ATOM 0 H THR A 11 36.019 25.051 -22.201 1.00 0.00 H new ATOM 0 HA THR A 11 34.224 24.144 -19.976 1.00 0.00 H new ATOM 0 HB THR A 11 34.014 23.638 -22.874 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.611 25.598 -22.933 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.533 23.688 -22.454 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.372 22.444 -21.497 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.864 23.966 -20.727 1.00 0.00 H new ATOM 186 N PHE A 12 35.329 21.910 -19.794 1.00 0.00 N ATOM 187 CA PHE A 12 35.901 20.543 -19.630 1.00 0.00 C ATOM 188 C PHE A 12 34.682 19.588 -19.584 1.00 0.00 C ATOM 189 O PHE A 12 33.878 19.676 -18.647 1.00 0.00 O ATOM 190 CB PHE A 12 36.771 20.446 -18.355 1.00 0.00 C ATOM 191 CG PHE A 12 38.118 21.207 -18.344 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.157 22.555 -17.998 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.319 20.539 -18.564 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.365 23.203 -17.833 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.524 21.199 -18.413 1.00 0.00 C ATOM 196 CZ PHE A 12 40.547 22.526 -18.038 1.00 0.00 C ATOM 0 H PHE A 12 34.898 22.283 -18.948 1.00 0.00 H new ATOM 0 HA PHE A 12 36.570 20.281 -20.449 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.176 20.805 -17.515 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.980 19.392 -18.171 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.234 23.099 -17.857 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.309 19.499 -18.854 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.383 24.243 -17.543 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.451 20.674 -18.589 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.491 23.034 -17.905 1.00 0.00 H new ATOM 206 N ARG A 13 34.533 18.719 -20.610 1.00 0.00 N ATOM 207 CA ARG A 13 33.301 17.895 -20.812 1.00 0.00 C ATOM 208 C ARG A 13 33.762 16.412 -20.962 1.00 0.00 C ATOM 209 O ARG A 13 34.524 16.127 -21.895 1.00 0.00 O ATOM 210 CB ARG A 13 32.393 18.322 -22.013 1.00 0.00 C ATOM 211 CG ARG A 13 32.065 19.802 -22.354 1.00 0.00 C ATOM 212 CD ARG A 13 31.144 19.967 -23.583 1.00 0.00 C ATOM 213 NE ARG A 13 30.938 21.395 -23.927 1.00 0.00 N ATOM 214 CZ ARG A 13 30.068 21.883 -24.849 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.238 21.160 -25.615 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.037 23.194 -25.005 1.00 0.00 N ATOM 0 H ARG A 13 35.250 18.564 -21.319 1.00 0.00 H new ATOM 0 HA ARG A 13 32.659 18.046 -19.944 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.845 17.894 -22.907 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.436 17.821 -21.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.590 20.268 -21.490 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.996 20.339 -22.534 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.579 19.446 -24.436 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.181 19.499 -23.381 1.00 0.00 H new ATOM 0 HE ARG A 13 31.505 22.077 -23.422 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.223 20.143 -25.533 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.621 21.627 -26.280 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.649 23.789 -24.446 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.401 23.612 -25.685 1.00 0.00 H new ATOM 230 N GLY A 14 33.297 15.504 -20.072 1.00 0.00 N ATOM 231 CA GLY A 14 33.640 14.054 -20.130 1.00 0.00 C ATOM 232 C GLY A 14 32.777 13.093 -19.220 1.00 0.00 C ATOM 233 O GLY A 14 31.690 13.564 -18.869 1.00 0.00 O ATOM 0 H GLY A 14 32.679 15.748 -19.298 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.546 13.721 -21.164 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.688 13.939 -19.852 1.00 0.00 H new ATOM 237 N PRO A 15 33.125 11.809 -18.801 1.00 0.00 N ATOM 238 CA PRO A 15 32.225 10.961 -17.957 1.00 0.00 C ATOM 239 C PRO A 15 32.408 11.166 -16.410 1.00 0.00 C ATOM 240 O PRO A 15 33.456 11.655 -15.975 1.00 0.00 O ATOM 241 CB PRO A 15 32.567 9.550 -18.469 1.00 0.00 C ATOM 242 CG PRO A 15 34.053 9.580 -18.792 1.00 0.00 C ATOM 243 CD PRO A 15 34.277 11.002 -19.305 1.00 0.00 C ATOM 0 HA PRO A 15 31.168 11.208 -18.056 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.345 8.795 -17.715 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.979 9.300 -19.352 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.660 9.371 -17.911 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.316 8.836 -19.544 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.223 11.403 -18.941 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.320 11.021 -20.394 1.00 0.00 H new ATOM 251 N GLY A 16 31.396 10.746 -15.618 1.00 0.00 N ATOM 252 CA GLY A 16 31.430 10.790 -14.139 1.00 0.00 C ATOM 253 C GLY A 16 30.905 12.141 -13.639 1.00 0.00 C ATOM 254 O GLY A 16 31.502 13.161 -13.992 1.00 0.00 O ATOM 0 H GLY A 16 30.526 10.364 -15.990 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.824 9.982 -13.730 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.450 10.634 -13.786 1.00 0.00 H new ATOM 258 N CYS A 17 29.819 12.121 -12.842 1.00 0.00 N ATOM 259 CA CYS A 17 29.174 13.350 -12.301 1.00 0.00 C ATOM 260 C CYS A 17 29.614 13.677 -10.807 1.00 0.00 C ATOM 261 O CYS A 17 28.839 13.316 -9.909 1.00 0.00 O ATOM 262 CB CYS A 17 27.652 13.278 -12.568 1.00 0.00 C ATOM 263 SG CYS A 17 26.801 14.664 -11.807 1.00 0.00 S ATOM 0 H CYS A 17 29.359 11.258 -12.551 1.00 0.00 H new ATOM 0 HA CYS A 17 29.536 14.230 -12.833 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.467 13.278 -13.642 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.254 12.342 -12.176 1.00 0.00 H new ATOM 268 N PRO A 18 30.747 14.409 -10.474 1.00 0.00 N ATOM 269 CA PRO A 18 30.997 14.950 -9.105 1.00 0.00 C ATOM 270 C PRO A 18 30.217 16.297 -8.847 1.00 0.00 C ATOM 271 O PRO A 18 29.523 16.793 -9.745 1.00 0.00 O ATOM 272 CB PRO A 18 32.543 15.035 -9.120 1.00 0.00 C ATOM 273 CG PRO A 18 32.964 15.375 -10.550 1.00 0.00 C ATOM 274 CD PRO A 18 31.885 14.703 -11.387 1.00 0.00 C ATOM 0 HA PRO A 18 30.629 14.353 -8.271 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.893 15.798 -8.424 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.983 14.089 -8.804 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.994 16.452 -10.718 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.956 14.988 -10.783 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.568 15.354 -12.202 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.263 13.786 -11.840 1.00 0.00 H new ATOM 282 N THR A 19 30.332 16.865 -7.624 1.00 0.00 N ATOM 283 CA THR A 19 29.868 18.259 -7.300 1.00 0.00 C ATOM 284 C THR A 19 31.104 19.224 -7.209 1.00 0.00 C ATOM 285 O THR A 19 32.247 18.790 -7.013 1.00 0.00 O ATOM 286 CB THR A 19 28.828 18.318 -6.140 1.00 0.00 C ATOM 287 OG1 THR A 19 28.405 19.669 -6.023 1.00 0.00 O ATOM 288 CG2 THR A 19 29.227 17.856 -4.732 1.00 0.00 C ATOM 0 H THR A 19 30.746 16.382 -6.827 1.00 0.00 H new ATOM 0 HA THR A 19 29.267 18.644 -8.124 1.00 0.00 H new ATOM 0 HB THR A 19 28.078 17.588 -6.445 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.746 19.744 -5.301 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.378 17.969 -4.058 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.528 16.809 -4.764 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.059 18.462 -4.372 1.00 0.00 H new ATOM 296 N VAL A 20 30.838 20.538 -7.382 1.00 0.00 N ATOM 297 CA VAL A 20 31.885 21.597 -7.633 1.00 0.00 C ATOM 298 C VAL A 20 31.784 22.782 -6.601 1.00 0.00 C ATOM 299 O VAL A 20 30.743 22.979 -5.961 1.00 0.00 O ATOM 300 CB VAL A 20 31.918 22.065 -9.159 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.523 21.019 -10.127 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.613 22.666 -9.751 1.00 0.00 C ATOM 0 H VAL A 20 29.890 20.913 -7.354 1.00 0.00 H new ATOM 0 HA VAL A 20 32.859 21.142 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 20 32.601 22.911 -9.086 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.509 21.413 -11.143 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.551 20.805 -9.835 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.935 20.102 -10.085 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.779 22.940 -10.793 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.813 21.928 -9.693 1.00 0.00 H new ATOM 0 HG23 VAL A 20 30.330 23.553 -9.183 1.00 0.00 H new ATOM 312 N LYS A 21 32.897 23.545 -6.470 1.00 0.00 N ATOM 313 CA LYS A 21 33.018 24.742 -5.608 1.00 0.00 C ATOM 314 C LYS A 21 32.348 26.052 -6.197 1.00 0.00 C ATOM 315 O LYS A 21 32.127 26.031 -7.416 1.00 0.00 O ATOM 316 CB LYS A 21 34.530 24.960 -5.269 1.00 0.00 C ATOM 317 CG LYS A 21 35.681 25.161 -6.306 1.00 0.00 C ATOM 318 CD LYS A 21 35.605 26.417 -7.200 1.00 0.00 C ATOM 319 CE LYS A 21 36.887 26.717 -7.994 1.00 0.00 C ATOM 320 NZ LYS A 21 36.768 27.995 -8.715 1.00 0.00 N ATOM 0 H LYS A 21 33.758 23.337 -6.976 1.00 0.00 H new ATOM 0 HA LYS A 21 32.449 24.548 -4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.563 25.834 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.824 24.101 -4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.626 25.188 -5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.711 24.285 -6.954 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.779 26.298 -7.901 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.371 27.278 -6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.740 26.755 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.078 25.911 -8.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.452 28.017 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.804 28.091 -9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.964 28.781 -8.063 1.00 0.00 H new ATOM 334 N PRO A 22 32.052 27.221 -5.486 1.00 0.00 N ATOM 335 CA PRO A 22 31.452 28.444 -6.105 1.00 0.00 C ATOM 336 C PRO A 22 32.376 29.104 -7.162 1.00 0.00 C ATOM 337 O PRO A 22 33.559 29.311 -6.866 1.00 0.00 O ATOM 338 CB PRO A 22 31.175 29.385 -4.919 1.00 0.00 C ATOM 339 CG PRO A 22 31.076 28.456 -3.716 1.00 0.00 C ATOM 340 CD PRO A 22 32.120 27.386 -4.012 1.00 0.00 C ATOM 0 HA PRO A 22 30.547 28.201 -6.662 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.976 30.114 -4.794 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.253 29.947 -5.064 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.290 28.980 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.078 28.028 -3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.114 27.697 -3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.895 26.454 -3.494 1.00 0.00 H new ATOM 358 N VAL A 24 32.903 27.502 -10.474 1.00 0.00 N ATOM 359 CA VAL A 24 32.687 26.301 -11.348 1.00 0.00 C ATOM 360 C VAL A 24 31.223 25.804 -11.044 1.00 0.00 C ATOM 361 O VAL A 24 30.835 25.714 -9.871 1.00 0.00 O ATOM 362 CB VAL A 24 33.783 25.180 -11.096 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.661 23.911 -12.001 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.277 25.632 -11.154 1.00 0.00 C ATOM 0 HA VAL A 24 32.794 26.551 -12.403 1.00 0.00 H new ATOM 0 HB VAL A 24 33.532 24.935 -10.064 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.455 23.208 -11.750 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.692 23.439 -11.837 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.750 24.201 -13.048 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.924 24.775 -10.966 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.495 26.042 -12.140 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.456 26.395 -10.397 1.00 0.00 H new ATOM 374 N THR A 25 30.456 25.470 -12.105 1.00 0.00 N ATOM 375 CA THR A 25 29.064 25.007 -12.012 1.00 0.00 C ATOM 376 C THR A 25 28.966 23.928 -13.127 1.00 0.00 C ATOM 377 O THR A 25 28.912 24.215 -14.330 1.00 0.00 O ATOM 378 CB THR A 25 28.020 26.126 -12.238 1.00 0.00 C ATOM 379 OG1 THR A 25 28.314 26.852 -13.425 1.00 0.00 O ATOM 380 CG2 THR A 25 27.786 27.123 -11.087 1.00 0.00 C ATOM 0 H THR A 25 30.798 25.517 -13.065 1.00 0.00 H new ATOM 0 HA THR A 25 28.838 24.636 -11.012 1.00 0.00 H new ATOM 0 HB THR A 25 27.086 25.570 -12.313 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.672 26.241 -14.102 1.00 0.00 H new ATOM 0 HG21 THR A 25 27.030 27.850 -11.384 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.444 26.585 -10.203 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.718 27.640 -10.859 1.00 0.00 H new ATOM 388 N ILE A 26 28.873 22.688 -12.645 1.00 0.00 N ATOM 389 CA ILE A 26 28.787 21.427 -13.428 1.00 0.00 C ATOM 390 C ILE A 26 27.406 21.255 -14.158 1.00 0.00 C ATOM 391 O ILE A 26 26.405 21.849 -13.737 1.00 0.00 O ATOM 392 CB ILE A 26 29.242 20.284 -12.404 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.940 19.056 -13.099 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.159 19.762 -11.375 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.094 18.432 -12.277 1.00 0.00 C ATOM 0 H ILE A 26 28.854 22.513 -11.640 1.00 0.00 H new ATOM 0 HA ILE A 26 29.449 21.397 -14.294 1.00 0.00 H new ATOM 0 HB ILE A 26 29.970 20.833 -11.807 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.191 18.288 -13.293 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.329 19.373 -14.067 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.600 18.991 -10.743 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.819 20.590 -10.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.312 19.344 -11.919 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.520 17.593 -12.827 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.866 19.182 -12.105 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.710 18.081 -11.319 1.00 0.00 H new ATOM 407 N ARG A 27 27.382 20.417 -15.217 1.00 0.00 N ATOM 408 CA ARG A 27 26.143 19.960 -15.885 1.00 0.00 C ATOM 409 C ARG A 27 26.459 18.497 -16.218 1.00 0.00 C ATOM 410 O ARG A 27 27.269 18.154 -17.079 1.00 0.00 O ATOM 411 CB ARG A 27 25.795 20.784 -17.127 1.00 0.00 C ATOM 412 CG ARG A 27 24.548 20.434 -17.951 1.00 0.00 C ATOM 413 CD ARG A 27 24.247 21.323 -19.171 1.00 0.00 C ATOM 414 NE ARG A 27 23.565 22.600 -18.817 1.00 0.00 N ATOM 415 CZ ARG A 27 22.946 23.448 -19.678 1.00 0.00 C ATOM 416 NH1 ARG A 27 22.837 23.287 -21.005 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.399 24.532 -19.161 1.00 0.00 N ATOM 0 H ARG A 27 28.230 20.035 -15.636 1.00 0.00 H new ATOM 0 HA ARG A 27 25.258 20.076 -15.259 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.694 21.822 -16.811 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.652 20.737 -17.799 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.648 19.405 -18.297 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.684 20.464 -17.288 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.181 21.549 -19.686 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.623 20.768 -19.871 1.00 0.00 H new ATOM 0 HE ARG A 27 23.563 22.863 -17.831 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.242 22.465 -21.454 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.349 23.986 -21.565 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.453 24.701 -18.157 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.922 25.201 -19.766 1.00 0.00 H new ATOM 431 N CYS A 28 25.669 17.692 -15.550 1.00 0.00 N ATOM 432 CA CYS A 28 25.652 16.229 -15.692 1.00 0.00 C ATOM 433 C CYS A 28 24.497 15.913 -16.674 1.00 0.00 C ATOM 434 O CYS A 28 23.326 16.172 -16.368 1.00 0.00 O ATOM 435 CB CYS A 28 25.447 15.645 -14.295 1.00 0.00 C ATOM 436 SG CYS A 28 26.787 16.083 -13.179 1.00 0.00 S ATOM 0 H CYS A 28 24.993 18.033 -14.867 1.00 0.00 H new ATOM 0 HA CYS A 28 26.570 15.797 -16.090 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.503 16.005 -13.887 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.372 14.560 -14.363 1.00 0.00 H new ATOM 441 N GLU A 29 24.868 15.417 -17.873 1.00 0.00 N ATOM 442 CA GLU A 29 23.954 15.290 -19.048 1.00 0.00 C ATOM 443 C GLU A 29 23.053 14.050 -18.898 1.00 0.00 C ATOM 444 O GLU A 29 23.579 12.932 -18.705 1.00 0.00 O ATOM 445 CB GLU A 29 24.745 15.212 -20.390 1.00 0.00 C ATOM 446 CG GLU A 29 25.367 16.526 -20.913 1.00 0.00 C ATOM 447 CD GLU A 29 26.148 16.315 -22.203 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.520 16.228 -23.280 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.394 16.236 -22.145 1.00 0.00 O ATOM 450 OXT GLU A 29 21.815 14.201 -18.975 1.00 0.00 O ATOM 0 H GLU A 29 25.815 15.089 -18.063 1.00 0.00 H new ATOM 0 HA GLU A 29 23.333 16.186 -19.075 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.546 14.482 -20.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.074 14.826 -21.157 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.577 17.258 -21.083 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.029 16.941 -20.153 1.00 0.00 H new