USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 Set 1.1: A 15 CYS SG : rot 70:sc= -1.23 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.184 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.62 K(o=-4.4,f=-6.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.759 K(o=-4.4,f=-9.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0127 (180deg=-0.213) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -54:sc= 1.18 USER MOD Single : A 27 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.1!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.13) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.192 -6.861 -8.240 1.00 0.00 N ATOM 103 CA LYS A 11 -3.333 -7.538 -7.275 1.00 0.00 C ATOM 104 C LYS A 11 -4.096 -7.848 -5.991 1.00 0.00 C ATOM 105 O LYS A 11 -5.104 -7.217 -5.672 1.00 0.00 O ATOM 106 CB LYS A 11 -2.109 -6.676 -6.958 1.00 0.00 C ATOM 107 CG LYS A 11 -1.017 -6.760 -8.010 1.00 0.00 C ATOM 108 CD LYS A 11 -0.224 -5.467 -8.095 1.00 0.00 C ATOM 109 CE LYS A 11 0.852 -5.542 -9.168 1.00 0.00 C ATOM 110 NZ LYS A 11 1.837 -4.433 -9.044 1.00 0.00 N ATOM 0 HA LYS A 11 -3.003 -8.478 -7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.423 -5.637 -6.855 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.699 -6.982 -5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.345 -7.585 -7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.462 -6.980 -8.981 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.899 -4.639 -8.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.237 -5.258 -7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.371 -6.498 -9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.386 -5.505 -10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.553 -4.520 -9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.346 -3.521 -9.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.300 -4.483 -8.114 1.00 0.00 H new ATOM 124 N PRO A 12 -3.606 -8.842 -5.235 1.00 0.00 N ATOM 125 CA PRO A 12 -4.226 -9.256 -3.973 1.00 0.00 C ATOM 126 C PRO A 12 -4.062 -8.209 -2.876 1.00 0.00 C ATOM 127 O PRO A 12 -4.882 -8.121 -1.961 1.00 0.00 O ATOM 128 CB PRO A 12 -3.468 -10.535 -3.609 1.00 0.00 C ATOM 129 CG PRO A 12 -2.147 -10.398 -4.284 1.00 0.00 C ATOM 130 CD PRO A 12 -2.409 -9.637 -5.555 1.00 0.00 C ATOM 0 HA PRO A 12 -5.302 -9.396 -4.074 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.353 -10.633 -2.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.999 -11.422 -3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.438 -9.866 -3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.714 -11.375 -4.496 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.565 -9.002 -5.825 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.585 -10.308 -6.396 1.00 0.00 H new ATOM 138 N TYR A 13 -3.000 -7.418 -2.974 1.00 0.00 N ATOM 139 CA TYR A 13 -2.728 -6.378 -1.989 1.00 0.00 C ATOM 140 C TYR A 13 -2.985 -4.992 -2.573 1.00 0.00 C ATOM 141 O TYR A 13 -2.890 -4.790 -3.784 1.00 0.00 O ATOM 142 CB TYR A 13 -1.283 -6.476 -1.498 1.00 0.00 C ATOM 143 CG TYR A 13 -0.879 -7.872 -1.081 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.145 -8.341 0.200 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.230 -8.723 -1.968 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.777 -9.615 0.585 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.141 -9.999 -1.592 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.135 -10.441 -0.314 1.00 0.00 C ATOM 149 OH TYR A 13 0.234 -11.711 0.065 1.00 0.00 O ATOM 0 H TYR A 13 -2.313 -7.477 -3.726 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.403 -6.528 -1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.615 -6.135 -2.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.148 -5.800 -0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.648 -7.698 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.012 -8.380 -2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.991 -9.963 1.585 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.644 -10.647 -2.294 1.00 0.00 H new ATOM 0 HH TYR A 13 0.674 -12.161 -0.686 1.00 0.00 H new ATOM 159 N ARG A 14 -3.311 -4.041 -1.704 1.00 0.00 N ATOM 160 CA ARG A 14 -3.583 -2.675 -2.133 1.00 0.00 C ATOM 161 C ARG A 14 -3.362 -1.691 -0.987 1.00 0.00 C ATOM 162 O ARG A 14 -3.511 -2.042 0.184 1.00 0.00 O ATOM 163 CB ARG A 14 -5.017 -2.556 -2.652 1.00 0.00 C ATOM 164 CG ARG A 14 -5.291 -1.256 -3.391 1.00 0.00 C ATOM 165 CD ARG A 14 -6.782 -0.966 -3.473 1.00 0.00 C ATOM 166 NE ARG A 14 -7.358 -0.686 -2.161 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.653 -0.797 -1.888 1.00 0.00 C ATOM 168 NH1 ARG A 14 -9.502 -1.179 -2.832 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.101 -0.524 -0.670 1.00 0.00 N ATOM 0 H ARG A 14 -3.393 -4.192 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.891 -2.430 -2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.224 -3.393 -3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.707 -2.639 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.787 -0.434 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.874 -1.313 -4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.950 -0.114 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.293 -1.819 -3.919 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.731 -0.389 -1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.161 -1.388 -3.770 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.496 -1.264 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.451 -0.228 0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.096 -0.610 -0.461 1.00 0.00 H new ATOM 183 N CYS A 15 -3.006 -0.459 -1.332 1.00 0.00 N ATOM 184 CA CYS A 15 -2.764 0.576 -0.334 1.00 0.00 C ATOM 185 C CYS A 15 -4.071 1.242 0.087 1.00 0.00 C ATOM 186 O CYS A 15 -4.797 1.788 -0.743 1.00 0.00 O ATOM 187 CB CYS A 15 -1.796 1.627 -0.883 1.00 0.00 C ATOM 188 SG CYS A 15 -1.121 2.749 0.384 1.00 0.00 S ATOM 0 H CYS A 15 -2.878 -0.152 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.319 0.104 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.970 1.120 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.310 2.219 -1.640 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.302 2.094 1.152 1.00 0.00 H new ATOM 193 N ALA A 16 -4.362 1.193 1.383 1.00 0.00 N ATOM 194 CA ALA A 16 -5.579 1.794 1.915 1.00 0.00 C ATOM 195 C ALA A 16 -5.371 3.272 2.226 1.00 0.00 C ATOM 196 O ALA A 16 -6.002 3.819 3.130 1.00 0.00 O ATOM 197 CB ALA A 16 -6.034 1.049 3.161 1.00 0.00 C ATOM 0 H ALA A 16 -3.772 0.744 2.083 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.356 1.716 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.944 1.508 3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.232 0.007 2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.253 1.097 3.919 1.00 0.00 H new ATOM 203 N GLU A 17 -4.483 3.912 1.471 1.00 0.00 N ATOM 204 CA GLU A 17 -4.192 5.327 1.669 1.00 0.00 C ATOM 205 C GLU A 17 -4.383 6.108 0.372 1.00 0.00 C ATOM 206 O GLU A 17 -5.116 7.096 0.331 1.00 0.00 O ATOM 207 CB GLU A 17 -2.762 5.510 2.182 1.00 0.00 C ATOM 208 CG GLU A 17 -2.503 4.832 3.517 1.00 0.00 C ATOM 209 CD GLU A 17 -3.089 5.601 4.685 1.00 0.00 C ATOM 210 OE1 GLU A 17 -2.901 6.834 4.738 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.735 4.968 5.547 1.00 0.00 O ATOM 0 H GLU A 17 -3.953 3.473 0.718 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.889 5.714 2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.066 5.114 1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.553 6.575 2.279 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.927 3.828 3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.428 4.722 3.662 1.00 0.00 H new ATOM 218 N CYS A 18 -3.716 5.658 -0.686 1.00 0.00 N ATOM 219 CA CYS A 18 -3.810 6.314 -1.984 1.00 0.00 C ATOM 220 C CYS A 18 -4.644 5.482 -2.955 1.00 0.00 C ATOM 221 O CYS A 18 -5.479 6.014 -3.685 1.00 0.00 O ATOM 222 CB CYS A 18 -2.413 6.545 -2.564 1.00 0.00 C ATOM 223 SG CYS A 18 -1.378 5.047 -2.630 1.00 0.00 S ATOM 0 H CYS A 18 -3.105 4.842 -0.669 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.302 7.276 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.512 6.950 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.903 7.300 -1.966 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.376 4.469 -1.465 1.00 0.00 H new ATOM 228 N GLY A 19 -4.412 4.173 -2.955 1.00 0.00 N ATOM 229 CA GLY A 19 -5.149 3.289 -3.838 1.00 0.00 C ATOM 230 C GLY A 19 -4.252 2.591 -4.841 1.00 0.00 C ATOM 231 O GLY A 19 -4.624 2.417 -6.002 1.00 0.00 O ATOM 0 H GLY A 19 -3.727 3.709 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.674 2.542 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.907 3.863 -4.371 1.00 0.00 H new ATOM 235 N LYS A 20 -3.066 2.192 -4.395 1.00 0.00 N ATOM 236 CA LYS A 20 -2.112 1.510 -5.261 1.00 0.00 C ATOM 237 C LYS A 20 -2.246 -0.004 -5.132 1.00 0.00 C ATOM 238 O LYS A 20 -2.826 -0.506 -4.169 1.00 0.00 O ATOM 239 CB LYS A 20 -0.683 1.937 -4.916 1.00 0.00 C ATOM 240 CG LYS A 20 0.329 1.602 -5.998 1.00 0.00 C ATOM 241 CD LYS A 20 1.692 2.200 -5.691 1.00 0.00 C ATOM 242 CE LYS A 20 2.704 1.869 -6.777 1.00 0.00 C ATOM 243 NZ LYS A 20 2.942 0.403 -6.885 1.00 0.00 N ATOM 0 H LYS A 20 -2.742 2.329 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.330 1.790 -6.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.667 3.012 -4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.382 1.453 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.418 0.520 -6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.026 1.977 -6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.602 3.282 -5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.049 1.822 -4.733 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.348 2.251 -7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.645 2.375 -6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.784 0.230 -7.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.092 0.005 -5.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.116 -0.051 -7.325 1.00 0.00 H new ATOM 257 N ALA A 21 -1.705 -0.727 -6.107 1.00 0.00 N ATOM 258 CA ALA A 21 -1.761 -2.183 -6.100 1.00 0.00 C ATOM 259 C ALA A 21 -0.378 -2.785 -5.874 1.00 0.00 C ATOM 260 O ALA A 21 0.626 -2.254 -6.349 1.00 0.00 O ATOM 261 CB ALA A 21 -2.355 -2.695 -7.404 1.00 0.00 C ATOM 0 H ALA A 21 -1.223 -0.328 -6.912 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.402 -2.493 -5.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.391 -3.784 -7.385 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.364 -2.301 -7.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.736 -2.367 -8.239 1.00 0.00 H new ATOM 267 N PHE A 22 -0.333 -3.896 -5.146 1.00 0.00 N ATOM 268 CA PHE A 22 0.928 -4.569 -4.856 1.00 0.00 C ATOM 269 C PHE A 22 0.771 -6.084 -4.954 1.00 0.00 C ATOM 270 O PHE A 22 -0.174 -6.658 -4.411 1.00 0.00 O ATOM 271 CB PHE A 22 1.426 -4.186 -3.461 1.00 0.00 C ATOM 272 CG PHE A 22 1.782 -2.732 -3.330 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.824 -1.801 -2.961 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.074 -2.297 -3.576 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.149 -0.463 -2.841 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.405 -0.960 -3.457 1.00 0.00 C ATOM 277 CZ PHE A 22 2.441 -0.042 -3.087 1.00 0.00 C ATOM 0 H PHE A 22 -1.155 -4.349 -4.746 1.00 0.00 H new ATOM 0 HA PHE A 22 1.661 -4.248 -5.597 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.656 -4.431 -2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.301 -4.789 -3.218 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.188 -2.125 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.832 -3.011 -3.864 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.393 0.253 -2.555 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.416 -0.634 -3.653 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.697 1.003 -2.990 1.00 0.00 H new ATOM 287 N THR A 23 1.703 -6.726 -5.650 1.00 0.00 N ATOM 288 CA THR A 23 1.669 -8.173 -5.821 1.00 0.00 C ATOM 289 C THR A 23 1.922 -8.889 -4.500 1.00 0.00 C ATOM 290 O THR A 23 1.388 -9.971 -4.257 1.00 0.00 O ATOM 291 CB THR A 23 2.711 -8.641 -6.854 1.00 0.00 C ATOM 292 OG1 THR A 23 2.634 -10.062 -7.018 1.00 0.00 O ATOM 293 CG2 THR A 23 4.116 -8.251 -6.421 1.00 0.00 C ATOM 0 H THR A 23 2.492 -6.266 -6.105 1.00 0.00 H new ATOM 0 HA THR A 23 0.672 -8.425 -6.182 1.00 0.00 H new ATOM 0 HB THR A 23 2.493 -8.153 -7.804 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.299 -10.352 -7.677 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.834 -8.592 -7.166 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.180 -7.167 -6.325 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.342 -8.714 -5.460 1.00 0.00 H new ATOM 301 N ASP A 24 2.740 -8.279 -3.649 1.00 0.00 N ATOM 302 CA ASP A 24 3.063 -8.858 -2.350 1.00 0.00 C ATOM 303 C ASP A 24 2.749 -7.877 -1.225 1.00 0.00 C ATOM 304 O ASP A 24 2.444 -6.710 -1.472 1.00 0.00 O ATOM 305 CB ASP A 24 4.538 -9.257 -2.299 1.00 0.00 C ATOM 306 CG ASP A 24 4.844 -10.199 -1.150 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.454 -11.382 -1.234 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.472 -9.752 -0.167 1.00 0.00 O ATOM 0 H ASP A 24 3.192 -7.384 -3.835 1.00 0.00 H new ATOM 0 HA ASP A 24 2.449 -9.748 -2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.815 -9.734 -3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.151 -8.361 -2.203 1.00 0.00 H new ATOM 313 N ARG A 25 2.825 -8.359 0.012 1.00 0.00 N ATOM 314 CA ARG A 25 2.547 -7.525 1.175 1.00 0.00 C ATOM 315 C ARG A 25 3.804 -6.789 1.630 1.00 0.00 C ATOM 316 O ARG A 25 3.775 -5.583 1.871 1.00 0.00 O ATOM 317 CB ARG A 25 2.000 -8.378 2.321 1.00 0.00 C ATOM 318 CG ARG A 25 1.471 -7.562 3.489 1.00 0.00 C ATOM 319 CD ARG A 25 0.060 -7.060 3.225 1.00 0.00 C ATOM 320 NE ARG A 25 -0.948 -8.065 3.550 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.302 -8.375 4.793 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.733 -7.761 5.820 1.00 0.00 N ATOM 323 NH2 ARG A 25 -2.228 -9.301 5.008 1.00 0.00 N ATOM 0 H ARG A 25 3.077 -9.322 0.234 1.00 0.00 H new ATOM 0 HA ARG A 25 1.798 -6.786 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.200 -9.013 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.789 -9.040 2.679 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.478 -8.171 4.393 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.132 -6.714 3.671 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.121 -6.161 3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.034 -6.778 2.176 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.405 -8.556 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.021 -7.048 5.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.007 -8.001 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.668 -9.775 4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.500 -9.539 5.962 1.00 0.00 H new ATOM 337 N SER A 26 4.905 -7.524 1.744 1.00 0.00 N ATOM 338 CA SER A 26 6.172 -6.943 2.174 1.00 0.00 C ATOM 339 C SER A 26 6.432 -5.620 1.459 1.00 0.00 C ATOM 340 O SER A 26 6.876 -4.649 2.070 1.00 0.00 O ATOM 341 CB SER A 26 7.321 -7.915 1.905 1.00 0.00 C ATOM 342 OG SER A 26 7.453 -8.179 0.519 1.00 0.00 O ATOM 0 H SER A 26 4.946 -8.523 1.545 1.00 0.00 H new ATOM 0 HA SER A 26 6.111 -6.752 3.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.252 -7.498 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.145 -8.848 2.441 1.00 0.00 H new ATOM 0 HG SER A 26 6.593 -8.484 0.161 1.00 0.00 H new ATOM 348 N ASN A 27 6.151 -5.591 0.160 1.00 0.00 N ATOM 349 CA ASN A 27 6.355 -4.388 -0.639 1.00 0.00 C ATOM 350 C ASN A 27 5.361 -3.300 -0.247 1.00 0.00 C ATOM 351 O ASN A 27 5.724 -2.130 -0.113 1.00 0.00 O ATOM 352 CB ASN A 27 6.216 -4.711 -2.128 1.00 0.00 C ATOM 353 CG ASN A 27 7.493 -5.274 -2.720 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.565 -5.172 -2.123 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.384 -5.873 -3.900 1.00 0.00 N ATOM 0 H ASN A 27 5.782 -6.386 -0.361 1.00 0.00 H new ATOM 0 HA ASN A 27 7.363 -4.020 -0.447 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.407 -5.428 -2.267 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.936 -3.807 -2.668 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.209 -6.272 -4.348 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.475 -5.935 -4.359 1.00 0.00 H new ATOM 362 N LEU A 28 4.105 -3.692 -0.065 1.00 0.00 N ATOM 363 CA LEU A 28 3.056 -2.750 0.312 1.00 0.00 C ATOM 364 C LEU A 28 3.444 -1.978 1.569 1.00 0.00 C ATOM 365 O LEU A 28 3.321 -0.755 1.622 1.00 0.00 O ATOM 366 CB LEU A 28 1.737 -3.489 0.540 1.00 0.00 C ATOM 367 CG LEU A 28 0.610 -2.673 1.174 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.153 -1.572 0.230 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.556 -3.575 1.549 1.00 0.00 C ATOM 0 H LEU A 28 3.788 -4.655 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 28 2.930 -2.039 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.387 -3.870 -0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.933 -4.354 1.174 1.00 0.00 H new ATOM 0 HG LEU A 28 0.991 -2.209 2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.649 -1.002 0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.990 -0.909 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.210 -2.015 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.349 -2.977 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.937 -4.068 0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.219 -4.327 2.263 1.00 0.00 H new ATOM 381 N PHE A 29 3.914 -2.702 2.579 1.00 0.00 N ATOM 382 CA PHE A 29 4.322 -2.086 3.837 1.00 0.00 C ATOM 383 C PHE A 29 5.341 -0.977 3.594 1.00 0.00 C ATOM 384 O PHE A 29 5.215 0.127 4.125 1.00 0.00 O ATOM 385 CB PHE A 29 4.911 -3.139 4.778 1.00 0.00 C ATOM 386 CG PHE A 29 3.886 -3.800 5.655 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.752 -4.375 5.104 1.00 0.00 C ATOM 388 CD2 PHE A 29 4.057 -3.846 7.029 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.807 -4.983 5.909 1.00 0.00 C ATOM 390 CE2 PHE A 29 3.116 -4.454 7.839 1.00 0.00 C ATOM 391 CZ PHE A 29 1.990 -5.023 7.278 1.00 0.00 C ATOM 0 H PHE A 29 4.022 -3.716 2.551 1.00 0.00 H new ATOM 0 HA PHE A 29 3.439 -1.648 4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.417 -3.902 4.186 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.668 -2.670 5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.605 -4.348 4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.936 -3.402 7.473 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.926 -5.426 5.468 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.261 -4.484 8.909 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.253 -5.499 7.908 1.00 0.00 H new ATOM 401 N THR A 30 6.354 -1.279 2.787 1.00 0.00 N ATOM 402 CA THR A 30 7.397 -0.310 2.474 1.00 0.00 C ATOM 403 C THR A 30 6.803 0.971 1.899 1.00 0.00 C ATOM 404 O THR A 30 7.233 2.074 2.239 1.00 0.00 O ATOM 405 CB THR A 30 8.416 -0.885 1.472 1.00 0.00 C ATOM 406 OG1 THR A 30 9.063 -2.032 2.035 1.00 0.00 O ATOM 407 CG2 THR A 30 9.457 0.159 1.099 1.00 0.00 C ATOM 0 H THR A 30 6.474 -2.187 2.338 1.00 0.00 H new ATOM 0 HA THR A 30 7.908 -0.082 3.410 1.00 0.00 H new ATOM 0 HB THR A 30 7.879 -1.178 0.570 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.708 -2.393 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.165 -0.270 0.391 1.00 0.00 H new ATOM 0 HG22 THR A 30 8.964 1.018 0.644 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.989 0.479 1.995 1.00 0.00 H new ATOM 415 N HIS A 31 5.812 0.818 1.026 1.00 0.00 N ATOM 416 CA HIS A 31 5.158 1.964 0.404 1.00 0.00 C ATOM 417 C HIS A 31 4.385 2.775 1.439 1.00 0.00 C ATOM 418 O HIS A 31 4.499 4.000 1.492 1.00 0.00 O ATOM 419 CB HIS A 31 4.214 1.499 -0.705 1.00 0.00 C ATOM 420 CG HIS A 31 3.214 2.535 -1.114 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.496 3.539 -2.016 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.926 2.719 -0.740 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.425 4.297 -2.178 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.459 3.820 -1.414 1.00 0.00 N ATOM 0 H HIS A 31 5.445 -0.087 0.734 1.00 0.00 H new ATOM 0 HA HIS A 31 5.929 2.601 -0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.803 1.211 -1.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.684 0.607 -0.370 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.391 3.676 -2.485 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.369 2.112 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.352 5.159 -2.825 1.00 0.00 H new ATOM 432 N GLN A 32 3.598 2.085 2.258 1.00 0.00 N ATOM 433 CA GLN A 32 2.805 2.743 3.290 1.00 0.00 C ATOM 434 C GLN A 32 3.625 3.807 4.011 1.00 0.00 C ATOM 435 O GLN A 32 3.075 4.737 4.601 1.00 0.00 O ATOM 436 CB GLN A 32 2.285 1.715 4.296 1.00 0.00 C ATOM 437 CG GLN A 32 0.934 1.126 3.922 1.00 0.00 C ATOM 438 CD GLN A 32 0.566 -0.076 4.769 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.844 -0.113 5.968 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.062 -1.067 4.149 1.00 0.00 N ATOM 0 H GLN A 32 3.492 1.071 2.227 1.00 0.00 H new ATOM 0 HA GLN A 32 1.958 3.229 2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.012 0.907 4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.208 2.185 5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.166 1.891 4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.947 0.835 2.872 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.272 -0.994 3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.334 -1.902 4.668 1.00 0.00 H new ATOM 449 N LYS A 33 4.945 3.665 3.960 1.00 0.00 N ATOM 450 CA LYS A 33 5.843 4.615 4.606 1.00 0.00 C ATOM 451 C LYS A 33 5.506 6.046 4.200 1.00 0.00 C ATOM 452 O LYS A 33 5.391 6.931 5.049 1.00 0.00 O ATOM 453 CB LYS A 33 7.297 4.300 4.247 1.00 0.00 C ATOM 454 CG LYS A 33 7.860 3.099 4.986 1.00 0.00 C ATOM 455 CD LYS A 33 9.373 3.027 4.862 1.00 0.00 C ATOM 456 CE LYS A 33 9.798 2.560 3.479 1.00 0.00 C ATOM 457 NZ LYS A 33 11.277 2.423 3.369 1.00 0.00 N ATOM 0 H LYS A 33 5.417 2.900 3.477 1.00 0.00 H new ATOM 0 HA LYS A 33 5.714 4.523 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.367 4.121 3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.913 5.172 4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.583 3.155 6.039 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.418 2.186 4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.803 4.008 5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.769 2.345 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.327 1.602 3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.443 3.269 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.526 2.103 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.726 3.343 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.614 1.727 4.065 1.00 0.00 H new ATOM 471 N ILE A 34 5.348 6.265 2.899 1.00 0.00 N ATOM 472 CA ILE A 34 5.021 7.588 2.382 1.00 0.00 C ATOM 473 C ILE A 34 3.691 8.083 2.939 1.00 0.00 C ATOM 474 O ILE A 34 3.323 9.244 2.758 1.00 0.00 O ATOM 475 CB ILE A 34 4.953 7.590 0.844 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.763 6.758 0.363 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.252 7.058 0.256 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.177 7.241 -0.945 1.00 0.00 C ATOM 0 H ILE A 34 5.441 5.544 2.184 1.00 0.00 H new ATOM 0 HA ILE A 34 5.818 8.258 2.703 1.00 0.00 H new ATOM 0 HB ILE A 34 4.816 8.616 0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.078 5.721 0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.986 6.774 1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.189 7.065 -0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.081 7.689 0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.418 6.038 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.338 6.604 -1.225 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.831 8.268 -0.831 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.939 7.199 -1.723 1.00 0.00 H new ATOM 490 N HIS A 35 2.973 7.195 3.620 1.00 0.00 N ATOM 491 CA HIS A 35 1.683 7.542 4.206 1.00 0.00 C ATOM 492 C HIS A 35 1.755 7.516 5.730 1.00 0.00 C ATOM 493 O HIS A 35 0.844 7.985 6.413 1.00 0.00 O ATOM 494 CB HIS A 35 0.602 6.578 3.718 1.00 0.00 C ATOM 495 CG HIS A 35 0.415 6.589 2.232 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.013 7.700 1.536 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.603 5.617 1.309 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.082 7.410 0.249 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.287 6.152 0.084 1.00 0.00 N ATOM 0 H HIS A 35 3.263 6.230 3.780 1.00 0.00 H new ATOM 0 HA HIS A 35 1.427 8.553 3.889 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.858 5.567 4.036 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.343 6.833 4.197 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.939 4.609 1.500 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.388 8.086 -0.535 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.330 5.659 -0.808 1.00 0.00 H new