USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 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 34:sc= 0.35 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 28:sc= 0.0452 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= 0.0269 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 33:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.785 9.551 -18.206 1.00 0.00 N ATOM 2 CA SER A 1 26.134 10.689 -17.338 1.00 0.00 C ATOM 3 C SER A 1 27.544 11.201 -17.700 1.00 0.00 C ATOM 4 O SER A 1 28.500 10.415 -17.700 1.00 0.00 O ATOM 5 CB SER A 1 26.061 10.254 -15.868 1.00 0.00 C ATOM 6 OG SER A 1 26.990 9.213 -15.592 1.00 0.00 O ATOM 0 H1 SER A 1 24.835 9.207 -17.961 1.00 0.00 H new ATOM 0 H2 SER A 1 25.797 9.856 -19.200 1.00 0.00 H new ATOM 0 H3 SER A 1 26.476 8.786 -18.070 1.00 0.00 H new ATOM 0 HA SER A 1 25.426 11.504 -17.489 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.266 11.108 -15.223 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.051 9.915 -15.636 1.00 0.00 H new ATOM 0 HG SER A 1 27.793 9.337 -16.140 1.00 0.00 H new ATOM 14 N LYS A 2 27.650 12.514 -18.002 1.00 0.00 N ATOM 15 CA LYS A 2 28.928 13.191 -18.378 1.00 0.00 C ATOM 16 C LYS A 2 28.933 14.613 -17.762 1.00 0.00 C ATOM 17 O LYS A 2 28.005 15.381 -18.039 1.00 0.00 O ATOM 18 CB LYS A 2 29.239 13.204 -19.907 1.00 0.00 C ATOM 19 CG LYS A 2 28.250 13.831 -20.944 1.00 0.00 C ATOM 20 CD LYS A 2 28.692 13.826 -22.428 1.00 0.00 C ATOM 21 CE LYS A 2 28.424 12.534 -23.228 1.00 0.00 C ATOM 22 NZ LYS A 2 28.866 12.682 -24.624 1.00 0.00 N ATOM 0 H LYS A 2 26.849 13.146 -17.994 1.00 0.00 H new ATOM 0 HA LYS A 2 29.745 12.599 -17.964 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.193 13.717 -20.030 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.394 12.167 -20.206 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.301 13.300 -20.871 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.061 14.863 -20.650 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.190 14.650 -22.935 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.762 14.033 -22.465 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.947 11.698 -22.763 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.360 12.299 -23.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.676 11.801 -25.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.349 13.466 -25.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.886 12.884 -24.646 1.00 0.00 H new ATOM 36 N TYR A 3 29.989 14.950 -16.983 1.00 0.00 N ATOM 37 CA TYR A 3 30.143 16.265 -16.313 1.00 0.00 C ATOM 38 C TYR A 3 30.732 17.290 -17.310 1.00 0.00 C ATOM 39 O TYR A 3 31.848 17.055 -17.787 1.00 0.00 O ATOM 40 CB TYR A 3 31.012 16.126 -15.027 1.00 0.00 C ATOM 41 CG TYR A 3 32.562 15.921 -15.127 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.112 14.783 -15.708 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.431 16.906 -14.662 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.481 14.637 -15.822 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.799 16.742 -14.753 1.00 0.00 C ATOM 46 CZ TYR A 3 35.324 15.611 -15.337 1.00 0.00 C ATOM 47 OH TYR A 3 36.682 15.459 -15.440 1.00 0.00 O ATOM 0 H TYR A 3 30.764 14.312 -16.800 1.00 0.00 H new ATOM 0 HA TYR A 3 29.166 16.631 -15.996 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.845 17.022 -14.429 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.613 15.285 -14.460 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.460 14.004 -16.075 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.030 17.809 -14.225 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.891 13.756 -16.293 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.459 17.503 -14.365 1.00 0.00 H new ATOM 0 HH TYR A 3 37.129 16.239 -15.049 1.00 0.00 H new ATOM 57 N GLU A 4 30.012 18.393 -17.579 1.00 0.00 N ATOM 58 CA GLU A 4 30.572 19.549 -18.334 1.00 0.00 C ATOM 59 C GLU A 4 30.768 20.611 -17.214 1.00 0.00 C ATOM 60 O GLU A 4 29.796 21.283 -16.857 1.00 0.00 O ATOM 61 CB GLU A 4 29.705 19.823 -19.610 1.00 0.00 C ATOM 62 CG GLU A 4 29.636 21.260 -20.176 1.00 0.00 C ATOM 63 CD GLU A 4 28.794 21.396 -21.441 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.594 21.042 -21.426 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.334 21.877 -22.460 1.00 0.00 O ATOM 0 H GLU A 4 29.042 18.517 -17.289 1.00 0.00 H new ATOM 0 HA GLU A 4 31.538 19.451 -18.830 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.074 19.174 -20.404 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.685 19.507 -19.389 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.230 21.921 -19.410 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.648 21.603 -20.389 1.00 0.00 H new ATOM 72 N TYR A 5 32.005 20.693 -16.666 1.00 0.00 N ATOM 73 CA TYR A 5 32.370 21.652 -15.595 1.00 0.00 C ATOM 74 C TYR A 5 33.247 22.685 -16.298 1.00 0.00 C ATOM 75 O TYR A 5 34.280 22.344 -16.886 1.00 0.00 O ATOM 76 CB TYR A 5 32.981 20.960 -14.324 1.00 0.00 C ATOM 77 CG TYR A 5 34.497 20.670 -14.084 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.319 20.139 -15.069 1.00 0.00 C ATOM 79 CD2 TYR A 5 35.073 20.993 -12.855 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.683 20.033 -14.868 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.436 20.896 -12.661 1.00 0.00 C ATOM 82 CZ TYR A 5 37.242 20.414 -13.668 1.00 0.00 C ATOM 83 OH TYR A 5 38.597 20.335 -13.485 1.00 0.00 O ATOM 0 H TYR A 5 32.779 20.095 -16.955 1.00 0.00 H new ATOM 0 HA TYR A 5 31.508 22.145 -15.146 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.657 21.562 -13.475 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.479 19.996 -14.242 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.889 19.805 -16.002 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.443 21.324 -12.043 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.314 19.649 -15.656 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.870 21.198 -11.719 1.00 0.00 H new ATOM 0 HH TYR A 5 38.824 20.644 -12.583 1.00 0.00 H new ATOM 93 N THR A 6 32.751 23.926 -16.266 1.00 0.00 N ATOM 94 CA THR A 6 33.293 25.039 -17.069 1.00 0.00 C ATOM 95 C THR A 6 34.028 25.969 -16.072 1.00 0.00 C ATOM 96 O THR A 6 33.467 26.341 -15.031 1.00 0.00 O ATOM 97 CB THR A 6 32.113 25.719 -17.825 1.00 0.00 C ATOM 98 OG1 THR A 6 31.188 24.766 -18.346 1.00 0.00 O ATOM 99 CG2 THR A 6 32.568 26.521 -19.042 1.00 0.00 C ATOM 0 H THR A 6 31.959 24.193 -15.682 1.00 0.00 H new ATOM 0 HA THR A 6 34.003 24.730 -17.836 1.00 0.00 H new ATOM 0 HB THR A 6 31.660 26.364 -17.072 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.463 25.234 -18.811 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.701 26.970 -19.526 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.254 27.306 -18.724 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.074 25.860 -19.745 1.00 0.00 H new ATOM 107 N ILE A 7 35.268 26.348 -16.433 1.00 0.00 N ATOM 108 CA ILE A 7 36.208 27.007 -15.491 1.00 0.00 C ATOM 109 C ILE A 7 36.658 28.264 -16.346 1.00 0.00 C ATOM 110 O ILE A 7 37.552 28.021 -17.167 1.00 0.00 O ATOM 111 CB ILE A 7 37.322 26.012 -14.920 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.819 24.715 -14.157 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.281 26.745 -13.941 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.335 23.527 -14.992 1.00 0.00 C ATOM 0 H ILE A 7 35.648 26.211 -17.370 1.00 0.00 H new ATOM 0 HA ILE A 7 35.800 27.328 -14.532 1.00 0.00 H new ATOM 0 HB ILE A 7 37.805 25.676 -15.837 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.633 24.366 -13.522 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.004 25.012 -13.497 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.027 26.043 -13.569 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.779 27.562 -14.463 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.710 27.145 -13.103 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.025 22.719 -14.329 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.491 23.836 -15.608 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.145 23.179 -15.634 1.00 0.00 H new ATOM 140 N SER A 9 37.051 30.463 -19.350 1.00 0.00 N ATOM 141 CA SER A 9 36.635 30.349 -20.776 1.00 0.00 C ATOM 142 C SER A 9 36.744 28.902 -21.348 1.00 0.00 C ATOM 143 O SER A 9 36.461 28.716 -22.540 1.00 0.00 O ATOM 144 CB SER A 9 37.500 31.339 -21.580 1.00 0.00 C ATOM 145 OG SER A 9 37.248 32.679 -21.172 1.00 0.00 O ATOM 0 HA SER A 9 35.575 30.592 -20.856 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.555 31.104 -21.440 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.289 31.232 -22.644 1.00 0.00 H new ATOM 0 HG SER A 9 36.965 32.688 -20.234 1.00 0.00 H new ATOM 151 N TYR A 10 37.120 27.891 -20.523 1.00 0.00 N ATOM 152 CA TYR A 10 37.486 26.537 -20.998 1.00 0.00 C ATOM 153 C TYR A 10 36.384 25.556 -20.540 1.00 0.00 C ATOM 154 O TYR A 10 36.099 25.486 -19.336 1.00 0.00 O ATOM 155 CB TYR A 10 38.878 26.179 -20.396 1.00 0.00 C ATOM 156 CG TYR A 10 39.723 25.240 -21.277 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.593 23.861 -21.174 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.636 25.771 -22.185 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.361 23.028 -21.964 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.401 24.932 -22.970 1.00 0.00 C ATOM 161 CZ TYR A 10 41.264 23.562 -22.860 1.00 0.00 C ATOM 162 OH TYR A 10 42.024 22.733 -23.642 1.00 0.00 O ATOM 0 H TYR A 10 37.177 27.995 -19.510 1.00 0.00 H new ATOM 0 HA TYR A 10 37.559 26.483 -22.084 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.436 27.100 -20.226 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.731 25.711 -19.422 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.888 23.438 -20.473 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.746 26.842 -22.275 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.254 21.957 -21.880 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.109 25.348 -23.672 1.00 0.00 H new ATOM 0 HH TYR A 10 42.607 23.270 -24.218 1.00 0.00 H new ATOM 172 N THR A 11 35.789 24.804 -21.492 1.00 0.00 N ATOM 173 CA THR A 11 34.691 23.844 -21.220 1.00 0.00 C ATOM 174 C THR A 11 35.392 22.465 -21.099 1.00 0.00 C ATOM 175 O THR A 11 35.953 21.971 -22.086 1.00 0.00 O ATOM 176 CB THR A 11 33.638 23.916 -22.370 1.00 0.00 C ATOM 177 OG1 THR A 11 33.346 25.265 -22.725 1.00 0.00 O ATOM 178 CG2 THR A 11 32.274 23.270 -22.065 1.00 0.00 C ATOM 0 H THR A 11 36.056 24.844 -22.475 1.00 0.00 H new ATOM 0 HA THR A 11 34.131 24.056 -20.309 1.00 0.00 H new ATOM 0 HB THR A 11 34.123 23.356 -23.169 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.685 25.277 -23.448 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.619 23.377 -22.930 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.414 22.212 -21.844 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.822 23.764 -21.205 1.00 0.00 H new ATOM 186 N PHE A 12 35.359 21.901 -19.879 1.00 0.00 N ATOM 187 CA PHE A 12 35.990 20.580 -19.590 1.00 0.00 C ATOM 188 C PHE A 12 34.809 19.582 -19.504 1.00 0.00 C ATOM 189 O PHE A 12 33.964 19.714 -18.607 1.00 0.00 O ATOM 190 CB PHE A 12 36.819 20.608 -18.288 1.00 0.00 C ATOM 191 CG PHE A 12 38.111 21.458 -18.272 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.049 22.810 -17.949 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.357 20.871 -18.462 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.206 23.544 -17.776 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.511 21.616 -18.304 1.00 0.00 C ATOM 196 CZ PHE A 12 40.436 22.948 -17.951 1.00 0.00 C ATOM 0 H PHE A 12 34.906 22.330 -19.072 1.00 0.00 H new ATOM 0 HA PHE A 12 36.702 20.296 -20.365 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.172 20.967 -17.487 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.091 19.581 -18.042 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.088 23.289 -17.833 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.424 19.828 -18.734 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.147 24.587 -17.503 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.475 21.154 -18.457 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.340 23.522 -17.812 1.00 0.00 H new ATOM 206 N ARG A 13 34.743 18.621 -20.453 1.00 0.00 N ATOM 207 CA ARG A 13 33.547 17.744 -20.644 1.00 0.00 C ATOM 208 C ARG A 13 34.061 16.274 -20.692 1.00 0.00 C ATOM 209 O ARG A 13 34.861 15.957 -21.581 1.00 0.00 O ATOM 210 CB ARG A 13 32.683 18.077 -21.906 1.00 0.00 C ATOM 211 CG ARG A 13 32.330 19.533 -22.321 1.00 0.00 C ATOM 212 CD ARG A 13 31.538 19.714 -23.636 1.00 0.00 C ATOM 213 NE ARG A 13 30.108 19.292 -23.575 1.00 0.00 N ATOM 214 CZ ARG A 13 29.219 19.312 -24.601 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.467 19.717 -25.855 1.00 0.00 N ATOM 216 NH2 ARG A 13 27.994 18.894 -24.339 1.00 0.00 N ATOM 0 H ARG A 13 35.503 18.426 -21.105 1.00 0.00 H new ATOM 0 HA ARG A 13 32.867 17.914 -19.809 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.190 17.625 -22.758 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.737 17.551 -21.783 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.754 19.986 -21.514 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.259 20.096 -22.405 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.579 20.764 -23.925 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.035 19.147 -24.423 1.00 0.00 H new ATOM 0 HE ARG A 13 29.765 18.956 -22.675 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.397 20.050 -26.109 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.726 19.692 -26.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.754 18.576 -23.400 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.288 18.889 -25.075 1.00 0.00 H new ATOM 230 N GLY A 14 33.596 15.412 -19.759 1.00 0.00 N ATOM 231 CA GLY A 14 33.979 13.973 -19.713 1.00 0.00 C ATOM 232 C GLY A 14 33.106 13.058 -18.767 1.00 0.00 C ATOM 233 O GLY A 14 32.030 13.556 -18.422 1.00 0.00 O ATOM 0 H GLY A 14 32.949 15.687 -19.020 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.927 13.571 -20.725 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.019 13.904 -19.395 1.00 0.00 H new ATOM 237 N PRO A 15 33.433 11.783 -18.309 1.00 0.00 N ATOM 238 CA PRO A 15 32.522 10.985 -17.429 1.00 0.00 C ATOM 239 C PRO A 15 32.705 11.269 -15.896 1.00 0.00 C ATOM 240 O PRO A 15 33.747 11.790 -15.482 1.00 0.00 O ATOM 241 CB PRO A 15 32.850 9.547 -17.873 1.00 0.00 C ATOM 242 CG PRO A 15 34.335 9.547 -18.206 1.00 0.00 C ATOM 243 CD PRO A 15 34.568 10.940 -18.790 1.00 0.00 C ATOM 0 HA PRO A 15 31.466 11.232 -17.542 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.626 8.832 -17.081 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.255 9.259 -18.739 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.945 9.376 -17.319 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.586 8.764 -18.922 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.524 11.347 -18.459 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.595 10.907 -19.879 1.00 0.00 H new ATOM 251 N GLY A 16 31.691 10.883 -15.088 1.00 0.00 N ATOM 252 CA GLY A 16 31.729 10.971 -13.612 1.00 0.00 C ATOM 253 C GLY A 16 31.212 12.338 -13.149 1.00 0.00 C ATOM 254 O GLY A 16 31.852 13.341 -13.474 1.00 0.00 O ATOM 0 H GLY A 16 30.817 10.499 -15.446 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.121 10.178 -13.177 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.749 10.821 -13.258 1.00 0.00 H new ATOM 258 N CYS A 17 30.084 12.354 -12.413 1.00 0.00 N ATOM 259 CA CYS A 17 29.418 13.611 -11.967 1.00 0.00 C ATOM 260 C CYS A 17 29.694 13.906 -10.432 1.00 0.00 C ATOM 261 O CYS A 17 28.804 13.586 -9.629 1.00 0.00 O ATOM 262 CB CYS A 17 27.935 13.583 -12.388 1.00 0.00 C ATOM 263 SG CYS A 17 27.732 13.439 -14.170 1.00 0.00 S ATOM 0 H CYS A 17 29.605 11.507 -12.108 1.00 0.00 H new ATOM 0 HA CYS A 17 29.854 14.474 -12.471 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.437 12.746 -11.899 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.444 14.492 -12.041 1.00 0.00 H new ATOM 268 N PRO A 18 30.832 14.550 -9.961 1.00 0.00 N ATOM 269 CA PRO A 18 30.994 14.994 -8.546 1.00 0.00 C ATOM 270 C PRO A 18 30.373 16.407 -8.242 1.00 0.00 C ATOM 271 O PRO A 18 29.948 17.115 -9.164 1.00 0.00 O ATOM 272 CB PRO A 18 32.534 14.901 -8.410 1.00 0.00 C ATOM 273 CG PRO A 18 33.134 15.274 -9.766 1.00 0.00 C ATOM 274 CD PRO A 18 32.078 14.782 -10.745 1.00 0.00 C ATOM 0 HA PRO A 18 30.453 14.398 -7.811 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.892 15.576 -7.633 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.834 13.894 -8.121 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.299 16.348 -9.854 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.096 14.789 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.908 15.518 -11.531 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.403 13.863 -11.234 1.00 0.00 H new ATOM 282 N THR A 19 30.373 16.802 -6.943 1.00 0.00 N ATOM 283 CA THR A 19 30.085 18.192 -6.483 1.00 0.00 C ATOM 284 C THR A 19 31.328 19.097 -6.699 1.00 0.00 C ATOM 285 O THR A 19 32.460 18.612 -6.562 1.00 0.00 O ATOM 286 CB THR A 19 29.701 18.224 -4.972 1.00 0.00 C ATOM 287 OG1 THR A 19 30.449 17.296 -4.190 1.00 0.00 O ATOM 288 CG2 THR A 19 28.218 18.056 -4.694 1.00 0.00 C ATOM 0 H THR A 19 30.574 16.161 -6.176 1.00 0.00 H new ATOM 0 HA THR A 19 29.244 18.561 -7.070 1.00 0.00 H new ATOM 0 HB THR A 19 29.967 19.235 -4.665 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.170 17.359 -3.253 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.043 18.091 -3.619 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.664 18.860 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.881 17.096 -5.085 1.00 0.00 H new ATOM 296 N VAL A 20 31.100 20.405 -7.010 1.00 0.00 N ATOM 297 CA VAL A 20 32.207 21.334 -7.398 1.00 0.00 C ATOM 298 C VAL A 20 32.032 22.762 -6.760 1.00 0.00 C ATOM 299 O VAL A 20 30.910 23.220 -6.525 1.00 0.00 O ATOM 300 CB VAL A 20 32.531 21.364 -8.964 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.087 20.032 -9.534 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.422 21.919 -9.902 1.00 0.00 C ATOM 0 H VAL A 20 30.176 20.837 -7.001 1.00 0.00 H new ATOM 0 HA VAL A 20 33.110 20.909 -6.960 1.00 0.00 H new ATOM 0 HB VAL A 20 33.328 22.108 -8.976 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.278 20.144 -10.601 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.016 19.778 -9.024 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.358 19.237 -9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.768 21.884 -10.935 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.522 21.312 -9.800 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.197 22.950 -9.629 1.00 0.00 H new ATOM 312 N LYS A 21 33.182 23.454 -6.558 1.00 0.00 N ATOM 313 CA LYS A 21 33.347 24.891 -6.171 1.00 0.00 C ATOM 314 C LYS A 21 32.135 25.896 -6.343 1.00 0.00 C ATOM 315 O LYS A 21 31.488 25.692 -7.376 1.00 0.00 O ATOM 316 CB LYS A 21 34.545 25.535 -6.973 1.00 0.00 C ATOM 317 CG LYS A 21 35.964 24.900 -7.105 1.00 0.00 C ATOM 318 CD LYS A 21 36.783 24.765 -5.804 1.00 0.00 C ATOM 319 CE LYS A 21 38.211 24.196 -5.941 1.00 0.00 C ATOM 320 NZ LYS A 21 38.258 22.726 -6.088 1.00 0.00 N ATOM 0 H LYS A 21 34.087 22.996 -6.667 1.00 0.00 H new ATOM 0 HA LYS A 21 33.490 24.789 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.183 25.680 -7.991 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.697 26.526 -6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.854 23.908 -7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.541 25.498 -7.810 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.852 25.750 -5.341 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.227 24.128 -5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.693 24.653 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.791 24.482 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.247 22.417 -6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.828 22.280 -5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.732 22.445 -6.940 1.00 0.00 H new ATOM 334 N PRO A 22 31.835 26.986 -5.527 1.00 0.00 N ATOM 335 CA PRO A 22 30.829 28.019 -5.901 1.00 0.00 C ATOM 336 C PRO A 22 31.433 28.975 -6.981 1.00 0.00 C ATOM 337 O PRO A 22 32.451 29.620 -6.703 1.00 0.00 O ATOM 338 CB PRO A 22 30.503 28.688 -4.555 1.00 0.00 C ATOM 339 CG PRO A 22 31.739 28.529 -3.668 1.00 0.00 C ATOM 340 CD PRO A 22 32.369 27.228 -4.155 1.00 0.00 C ATOM 0 HA PRO A 22 29.919 27.641 -6.367 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.262 29.742 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.633 28.221 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.422 29.371 -3.779 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.470 28.473 -2.613 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.456 27.305 -4.170 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.117 26.402 -3.490 1.00 0.00 H new ATOM 358 N VAL A 24 32.085 27.486 -10.474 1.00 0.00 N ATOM 359 CA VAL A 24 32.139 26.379 -11.488 1.00 0.00 C ATOM 360 C VAL A 24 30.744 25.668 -11.361 1.00 0.00 C ATOM 361 O VAL A 24 30.441 25.130 -10.290 1.00 0.00 O ATOM 362 CB VAL A 24 33.360 25.395 -11.258 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.467 24.232 -12.299 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.778 26.044 -11.160 1.00 0.00 C ATOM 0 HA VAL A 24 32.311 26.756 -12.496 1.00 0.00 H new ATOM 0 HB VAL A 24 33.090 25.010 -10.275 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.331 23.611 -12.063 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.562 23.625 -12.261 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.583 24.649 -13.300 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.524 25.265 -11.003 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.999 26.577 -12.085 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.801 26.743 -10.324 1.00 0.00 H new ATOM 374 N THR A 25 29.934 25.721 -12.435 1.00 0.00 N ATOM 375 CA THR A 25 28.555 25.211 -12.461 1.00 0.00 C ATOM 376 C THR A 25 28.575 24.108 -13.557 1.00 0.00 C ATOM 377 O THR A 25 28.533 24.348 -14.770 1.00 0.00 O ATOM 378 CB THR A 25 27.510 26.304 -12.785 1.00 0.00 C ATOM 379 OG1 THR A 25 27.869 26.998 -13.973 1.00 0.00 O ATOM 380 CG2 THR A 25 27.172 27.333 -11.687 1.00 0.00 C ATOM 0 H THR A 25 30.227 26.127 -13.324 1.00 0.00 H new ATOM 0 HA THR A 25 28.255 24.835 -11.483 1.00 0.00 H new ATOM 0 HB THR A 25 26.594 25.724 -12.896 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.326 26.384 -14.585 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.426 28.033 -12.062 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.777 26.816 -10.813 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.074 27.878 -11.409 1.00 0.00 H new ATOM 388 N ILE A 26 28.569 22.889 -13.026 1.00 0.00 N ATOM 389 CA ILE A 26 28.614 21.588 -13.748 1.00 0.00 C ATOM 390 C ILE A 26 27.326 21.296 -14.603 1.00 0.00 C ATOM 391 O ILE A 26 26.297 21.958 -14.410 1.00 0.00 O ATOM 392 CB ILE A 26 29.052 20.539 -12.622 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.890 19.323 -13.164 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.922 20.023 -11.649 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.004 18.847 -12.198 1.00 0.00 C ATOM 0 H ILE A 26 28.530 22.757 -12.015 1.00 0.00 H new ATOM 0 HA ILE A 26 29.339 21.547 -14.561 1.00 0.00 H new ATOM 0 HB ILE A 26 29.699 21.168 -12.011 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.216 18.490 -13.364 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.343 19.602 -14.116 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.350 19.319 -10.935 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.491 20.868 -11.112 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.143 19.525 -12.227 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.537 18.006 -12.643 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.702 19.664 -12.017 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.558 18.535 -11.254 1.00 0.00 H new ATOM 407 N ARG A 27 27.407 20.299 -15.509 1.00 0.00 N ATOM 408 CA ARG A 27 26.236 19.761 -16.230 1.00 0.00 C ATOM 409 C ARG A 27 26.534 18.270 -16.323 1.00 0.00 C ATOM 410 O ARG A 27 27.423 17.808 -17.042 1.00 0.00 O ATOM 411 CB ARG A 27 26.022 20.292 -17.669 1.00 0.00 C ATOM 412 CG ARG A 27 25.480 21.703 -17.800 1.00 0.00 C ATOM 413 CD ARG A 27 25.331 22.229 -19.232 1.00 0.00 C ATOM 414 NE ARG A 27 24.765 23.601 -19.204 1.00 0.00 N ATOM 415 CZ ARG A 27 24.304 24.304 -20.270 1.00 0.00 C ATOM 416 NH1 ARG A 27 24.277 23.883 -21.544 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.838 25.516 -20.031 1.00 0.00 N ATOM 0 H ARG A 27 28.285 19.845 -15.760 1.00 0.00 H new ATOM 0 HA ARG A 27 25.331 20.050 -15.696 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.975 20.243 -18.195 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.339 19.616 -18.183 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.505 21.744 -17.314 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.138 22.377 -17.252 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.300 22.235 -19.730 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.681 21.569 -19.807 1.00 0.00 H new ATOM 0 HE ARG A 27 24.718 24.061 -18.295 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.625 22.954 -21.782 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.908 24.492 -22.275 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.836 25.883 -19.079 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.480 26.085 -20.798 1.00 0.00 H new ATOM 431 N CYS A 28 25.703 17.531 -15.604 1.00 0.00 N ATOM 432 CA CYS A 28 25.638 16.056 -15.732 1.00 0.00 C ATOM 433 C CYS A 28 24.486 15.805 -16.738 1.00 0.00 C ATOM 434 O CYS A 28 23.299 15.900 -16.397 1.00 0.00 O ATOM 435 CB CYS A 28 25.439 15.388 -14.373 1.00 0.00 C ATOM 436 SG CYS A 28 25.784 13.637 -14.525 1.00 0.00 S ATOM 0 H CYS A 28 25.055 17.917 -14.918 1.00 0.00 H new ATOM 0 HA CYS A 28 26.565 15.614 -16.097 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.100 15.839 -13.632 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.418 15.541 -14.025 1.00 0.00 H new ATOM 441 N GLU A 29 24.897 15.585 -18.003 1.00 0.00 N ATOM 442 CA GLU A 29 23.997 15.614 -19.194 1.00 0.00 C ATOM 443 C GLU A 29 23.140 14.337 -19.277 1.00 0.00 C ATOM 444 O GLU A 29 23.706 13.222 -19.241 1.00 0.00 O ATOM 445 CB GLU A 29 24.794 15.797 -20.525 1.00 0.00 C ATOM 446 CG GLU A 29 25.444 17.173 -20.824 1.00 0.00 C ATOM 447 CD GLU A 29 24.467 18.262 -21.271 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.200 18.369 -22.487 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.966 19.012 -20.406 1.00 0.00 O ATOM 450 OXT GLU A 29 21.900 14.455 -19.379 1.00 0.00 O ATOM 0 H GLU A 29 25.868 15.380 -18.238 1.00 0.00 H new ATOM 0 HA GLU A 29 23.341 16.475 -19.066 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.585 15.048 -20.541 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.119 15.565 -21.349 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.963 17.516 -19.929 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.199 17.041 -21.599 1.00 0.00 H new