USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0894) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00186) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 92:sc= 0.838 USER MOD Single : A 28 ASN :FLIP amide:sc= -6.05! C(o=-8.1!,f=-6!) USER MOD Single : A 29 THR OG1 : rot -46:sc= -0.408 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.418 USER MOD Single : A 39 CYS SG : rot 140:sc= -5.23! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.601 4.560 2.666 1.00 0.00 N ATOM 100 CA LEU A 15 4.021 4.554 1.324 1.00 0.00 C ATOM 101 C LEU A 15 2.722 5.353 1.310 1.00 0.00 C ATOM 102 O LEU A 15 1.658 4.815 1.003 1.00 0.00 O ATOM 103 CB LEU A 15 3.736 3.117 0.874 1.00 0.00 C ATOM 104 CG LEU A 15 4.980 2.244 1.070 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.606 0.778 0.845 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.065 2.648 0.065 1.00 0.00 C ATOM 0 HA LEU A 15 4.735 5.010 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.902 2.708 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.439 3.109 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 15 5.359 2.380 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.488 0.152 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.837 0.485 1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.226 0.651 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.946 2.023 0.210 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.689 2.515 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.332 3.694 0.219 1.00 0.00 H new ATOM 118 N SER A 16 2.816 6.639 1.648 1.00 0.00 N ATOM 119 CA SER A 16 1.640 7.505 1.672 1.00 0.00 C ATOM 120 C SER A 16 0.689 7.147 0.533 1.00 0.00 C ATOM 121 O SER A 16 -0.501 6.917 0.752 1.00 0.00 O ATOM 122 CB SER A 16 2.066 8.968 1.545 1.00 0.00 C ATOM 123 OG SER A 16 1.001 9.721 0.978 1.00 0.00 O ATOM 0 H SER A 16 3.688 7.100 1.907 1.00 0.00 H new ATOM 0 HA SER A 16 1.123 7.360 2.621 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.328 9.368 2.524 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.955 9.047 0.920 1.00 0.00 H new ATOM 0 HG SER A 16 1.271 10.660 0.897 1.00 0.00 H new ATOM 129 N LYS A 17 1.228 7.091 -0.679 1.00 0.00 N ATOM 130 CA LYS A 17 0.429 6.745 -1.846 1.00 0.00 C ATOM 131 C LYS A 17 1.344 6.377 -3.010 1.00 0.00 C ATOM 132 O LYS A 17 2.254 7.131 -3.357 1.00 0.00 O ATOM 133 CB LYS A 17 -0.467 7.934 -2.236 1.00 0.00 C ATOM 134 CG LYS A 17 -1.927 7.477 -2.373 1.00 0.00 C ATOM 135 CD LYS A 17 -2.077 6.565 -3.598 1.00 0.00 C ATOM 136 CE LYS A 17 -2.366 7.410 -4.842 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.794 7.834 -4.834 1.00 0.00 N ATOM 0 H LYS A 17 2.210 7.280 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.202 5.889 -1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.393 8.717 -1.481 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.123 8.364 -3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.237 6.945 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.581 8.344 -2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.166 5.985 -3.745 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.886 5.852 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.716 8.285 -4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.151 6.835 -5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.058 8.182 -5.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.395 7.024 -4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.927 8.593 -4.136 1.00 0.00 H new ATOM 151 N TRP A 18 1.098 5.214 -3.605 1.00 0.00 N ATOM 152 CA TRP A 18 1.906 4.742 -4.728 1.00 0.00 C ATOM 153 C TRP A 18 1.012 4.488 -5.941 1.00 0.00 C ATOM 154 O TRP A 18 -0.204 4.358 -5.809 1.00 0.00 O ATOM 155 CB TRP A 18 2.625 3.440 -4.339 1.00 0.00 C ATOM 156 CG TRP A 18 3.989 3.732 -3.784 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.299 4.757 -2.955 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.229 2.995 -3.998 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.648 4.699 -2.655 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.264 3.631 -3.274 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.552 1.850 -4.746 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.572 3.147 -3.290 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.866 1.360 -4.765 1.00 0.00 C ATOM 164 CH2 TRP A 18 7.875 2.007 -4.039 1.00 0.00 C ATOM 0 H TRP A 18 0.347 4.581 -3.330 1.00 0.00 H new ATOM 0 HA TRP A 18 2.645 5.503 -4.979 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.034 2.900 -3.599 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.713 2.793 -5.212 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.606 5.499 -2.588 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.129 5.365 -2.050 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.783 1.344 -5.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.345 3.650 -2.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.102 0.479 -5.343 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.885 1.625 -4.058 1.00 0.00 H new ATOM 175 N LYS A 19 1.622 4.417 -7.121 1.00 0.00 N ATOM 176 CA LYS A 19 0.867 4.176 -8.348 1.00 0.00 C ATOM 177 C LYS A 19 0.923 2.698 -8.727 1.00 0.00 C ATOM 178 O LYS A 19 1.757 1.947 -8.222 1.00 0.00 O ATOM 179 CB LYS A 19 1.436 5.023 -9.492 1.00 0.00 C ATOM 180 CG LYS A 19 1.819 6.407 -8.961 1.00 0.00 C ATOM 181 CD LYS A 19 0.599 7.062 -8.312 1.00 0.00 C ATOM 182 CE LYS A 19 0.877 8.549 -8.089 1.00 0.00 C ATOM 183 NZ LYS A 19 -0.343 9.207 -7.539 1.00 0.00 N ATOM 0 H LYS A 19 2.628 4.522 -7.254 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.172 4.457 -8.174 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.309 4.533 -9.922 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.699 5.119 -10.289 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.627 6.318 -8.234 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.189 7.030 -9.775 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.277 6.936 -8.949 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.374 6.577 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.712 8.674 -7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.165 9.021 -9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.176 10.230 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.146 9.041 -8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.559 8.810 -6.602 1.00 0.00 H new ATOM 197 N TYR A 20 0.026 2.286 -9.617 1.00 0.00 N ATOM 198 CA TYR A 20 -0.020 0.897 -10.056 1.00 0.00 C ATOM 199 C TYR A 20 1.239 0.540 -10.843 1.00 0.00 C ATOM 200 O TYR A 20 1.766 -0.567 -10.725 1.00 0.00 O ATOM 201 CB TYR A 20 -1.251 0.667 -10.934 1.00 0.00 C ATOM 202 CG TYR A 20 -1.342 1.763 -11.969 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.024 2.950 -11.675 1.00 0.00 C ATOM 204 CD2 TYR A 20 -0.742 1.592 -13.223 1.00 0.00 C ATOM 205 CE1 TYR A 20 -2.108 3.965 -12.636 1.00 0.00 C ATOM 206 CE2 TYR A 20 -0.826 2.608 -14.183 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.508 3.794 -13.889 1.00 0.00 C ATOM 208 OH TYR A 20 -1.592 4.796 -14.835 1.00 0.00 O ATOM 0 H TYR A 20 -0.675 2.890 -10.046 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.077 0.260 -9.173 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.186 -0.305 -11.423 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.152 0.656 -10.320 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.485 3.083 -10.707 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.215 0.677 -13.449 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.636 4.880 -12.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.364 2.476 -15.150 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.122 4.518 -15.649 1.00 0.00 H new ATOM 218 N ALA A 21 1.711 1.487 -11.646 1.00 0.00 N ATOM 219 CA ALA A 21 2.905 1.268 -12.456 1.00 0.00 C ATOM 220 C ALA A 21 4.115 0.967 -11.577 1.00 0.00 C ATOM 221 O ALA A 21 4.764 -0.067 -11.733 1.00 0.00 O ATOM 222 CB ALA A 21 3.188 2.507 -13.308 1.00 0.00 C ATOM 0 H ALA A 21 1.288 2.409 -11.754 1.00 0.00 H new ATOM 0 HA ALA A 21 2.725 0.409 -13.103 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.080 2.338 -13.911 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.339 2.700 -13.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.347 3.367 -12.658 1.00 0.00 H new ATOM 228 N GLU A 22 4.422 1.880 -10.659 1.00 0.00 N ATOM 229 CA GLU A 22 5.566 1.697 -9.773 1.00 0.00 C ATOM 230 C GLU A 22 5.365 0.481 -8.872 1.00 0.00 C ATOM 231 O GLU A 22 6.314 -0.250 -8.588 1.00 0.00 O ATOM 232 CB GLU A 22 5.777 2.949 -8.918 1.00 0.00 C ATOM 233 CG GLU A 22 4.540 3.201 -8.058 1.00 0.00 C ATOM 234 CD GLU A 22 4.639 4.571 -7.397 1.00 0.00 C ATOM 235 OE1 GLU A 22 4.869 5.535 -8.107 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.482 4.637 -6.189 1.00 0.00 O ATOM 0 H GLU A 22 3.901 2.744 -10.511 1.00 0.00 H new ATOM 0 HA GLU A 22 6.450 1.530 -10.388 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.654 2.823 -8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.968 3.810 -9.558 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.642 3.148 -8.673 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.451 2.426 -7.297 1.00 0.00 H new ATOM 243 N LEU A 23 4.132 0.266 -8.425 1.00 0.00 N ATOM 244 CA LEU A 23 3.839 -0.872 -7.559 1.00 0.00 C ATOM 245 C LEU A 23 4.272 -2.170 -8.235 1.00 0.00 C ATOM 246 O LEU A 23 5.056 -2.940 -7.680 1.00 0.00 O ATOM 247 CB LEU A 23 2.334 -0.929 -7.253 1.00 0.00 C ATOM 248 CG LEU A 23 2.047 -0.299 -5.882 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.586 0.154 -5.821 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.301 -1.332 -4.778 1.00 0.00 C ATOM 0 H LEU A 23 3.329 0.855 -8.644 1.00 0.00 H new ATOM 0 HA LEU A 23 4.390 -0.752 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.778 -0.401 -8.028 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.992 -1.964 -7.264 1.00 0.00 H new ATOM 0 HG LEU A 23 2.703 0.560 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.384 0.601 -4.848 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.400 0.890 -6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.068 -0.706 -5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.097 -0.883 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.646 -2.191 -4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.341 -1.657 -4.816 1.00 0.00 H new ATOM 262 N ARG A 24 3.759 -2.403 -9.439 1.00 0.00 N ATOM 263 CA ARG A 24 4.098 -3.612 -10.183 1.00 0.00 C ATOM 264 C ARG A 24 5.597 -3.676 -10.457 1.00 0.00 C ATOM 265 O ARG A 24 6.247 -4.685 -10.183 1.00 0.00 O ATOM 266 CB ARG A 24 3.337 -3.636 -11.512 1.00 0.00 C ATOM 267 CG ARG A 24 3.441 -5.030 -12.148 1.00 0.00 C ATOM 268 CD ARG A 24 2.233 -5.878 -11.744 1.00 0.00 C ATOM 269 NE ARG A 24 1.068 -5.509 -12.541 1.00 0.00 N ATOM 270 CZ ARG A 24 1.007 -5.785 -13.839 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.999 -6.402 -14.422 1.00 0.00 N ATOM 272 NH2 ARG A 24 -0.045 -5.442 -14.532 1.00 0.00 N ATOM 0 H ARG A 24 3.112 -1.776 -9.918 1.00 0.00 H new ATOM 0 HA ARG A 24 3.814 -4.475 -9.581 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.291 -3.379 -11.347 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.746 -2.886 -12.189 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.488 -4.942 -13.233 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.362 -5.518 -11.828 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.459 -6.935 -11.884 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.018 -5.736 -10.685 1.00 0.00 H new ATOM 0 HE ARG A 24 0.286 -5.030 -12.093 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.820 -6.672 -13.881 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.953 -6.614 -15.419 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.821 -4.962 -14.077 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.091 -5.654 -15.529 1.00 0.00 H new ATOM 286 N ASP A 25 6.139 -2.598 -11.007 1.00 0.00 N ATOM 287 CA ASP A 25 7.560 -2.552 -11.322 1.00 0.00 C ATOM 288 C ASP A 25 8.404 -2.837 -10.084 1.00 0.00 C ATOM 289 O ASP A 25 9.260 -3.721 -10.096 1.00 0.00 O ATOM 290 CB ASP A 25 7.921 -1.176 -11.885 1.00 0.00 C ATOM 291 CG ASP A 25 9.428 -1.080 -12.104 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.876 -1.455 -13.174 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.110 -0.632 -11.197 1.00 0.00 O ATOM 0 H ASP A 25 5.622 -1.751 -11.243 1.00 0.00 H new ATOM 0 HA ASP A 25 7.770 -3.320 -12.066 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.397 -1.010 -12.826 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.595 -0.396 -11.197 1.00 0.00 H new ATOM 298 N THR A 26 8.165 -2.078 -9.021 1.00 0.00 N ATOM 299 CA THR A 26 8.924 -2.252 -7.787 1.00 0.00 C ATOM 300 C THR A 26 8.791 -3.671 -7.242 1.00 0.00 C ATOM 301 O THR A 26 9.737 -4.210 -6.669 1.00 0.00 O ATOM 302 CB THR A 26 8.442 -1.257 -6.731 1.00 0.00 C ATOM 303 OG1 THR A 26 8.296 0.026 -7.323 1.00 0.00 O ATOM 304 CG2 THR A 26 9.469 -1.187 -5.599 1.00 0.00 C ATOM 0 H THR A 26 7.459 -1.343 -8.987 1.00 0.00 H new ATOM 0 HA THR A 26 9.974 -2.070 -8.017 1.00 0.00 H new ATOM 0 HB THR A 26 7.481 -1.581 -6.331 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.375 0.137 -7.640 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.130 -0.479 -4.843 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.581 -2.173 -5.148 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.429 -0.860 -5.998 1.00 0.00 H new ATOM 312 N ILE A 27 7.616 -4.273 -7.407 1.00 0.00 N ATOM 313 CA ILE A 27 7.401 -5.628 -6.903 1.00 0.00 C ATOM 314 C ILE A 27 8.019 -6.661 -7.847 1.00 0.00 C ATOM 315 O ILE A 27 8.292 -7.792 -7.445 1.00 0.00 O ATOM 316 CB ILE A 27 5.894 -5.894 -6.711 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.667 -6.598 -5.365 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.348 -6.775 -7.842 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.205 -7.039 -5.249 1.00 0.00 C ATOM 0 H ILE A 27 6.812 -3.855 -7.876 1.00 0.00 H new ATOM 0 HA ILE A 27 7.893 -5.720 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 27 5.369 -4.939 -6.727 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.325 -7.463 -5.281 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.919 -5.925 -4.545 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.283 -6.949 -7.686 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.497 -6.273 -8.798 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.875 -7.729 -7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.050 -7.538 -4.292 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.555 -6.166 -5.312 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.967 -7.728 -6.060 1.00 0.00 H new ATOM 331 N ASN A 28 8.232 -6.268 -9.101 1.00 0.00 N ATOM 332 CA ASN A 28 8.814 -7.178 -10.087 1.00 0.00 C ATOM 333 C ASN A 28 10.273 -6.815 -10.373 1.00 0.00 C ATOM 334 O ASN A 28 10.949 -7.500 -11.141 1.00 0.00 O ATOM 335 CB ASN A 28 7.989 -7.142 -11.385 1.00 0.00 C ATOM 336 CG ASN A 28 8.742 -6.406 -12.489 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.174 -5.196 -12.273 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.941 -6.949 -13.575 1.00 0.00 N flip ATOM 0 H ASN A 28 8.014 -5.337 -9.456 1.00 0.00 H new ATOM 0 HA ASN A 28 8.792 -8.189 -9.679 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.766 -8.159 -11.707 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.034 -6.650 -11.200 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.602 -7.896 -13.741 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.445 -6.452 -14.309 1.00 0.00 H new ATOM 345 N THR A 29 10.757 -5.743 -9.746 1.00 0.00 N ATOM 346 CA THR A 29 12.142 -5.312 -9.942 1.00 0.00 C ATOM 347 C THR A 29 12.908 -5.375 -8.626 1.00 0.00 C ATOM 348 O THR A 29 14.012 -5.917 -8.564 1.00 0.00 O ATOM 349 CB THR A 29 12.188 -3.878 -10.485 1.00 0.00 C ATOM 350 OG1 THR A 29 11.410 -3.033 -9.649 1.00 0.00 O ATOM 351 CG2 THR A 29 11.633 -3.833 -11.917 1.00 0.00 C ATOM 0 H THR A 29 10.218 -5.162 -9.104 1.00 0.00 H new ATOM 0 HA THR A 29 12.606 -5.984 -10.664 1.00 0.00 H new ATOM 0 HB THR A 29 13.223 -3.536 -10.496 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.550 -3.462 -9.460 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.671 -2.810 -12.290 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.233 -4.477 -12.560 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.600 -4.181 -11.918 1.00 0.00 H new ATOM 359 N SER A 30 12.314 -4.820 -7.575 1.00 0.00 N ATOM 360 CA SER A 30 12.949 -4.820 -6.262 1.00 0.00 C ATOM 361 C SER A 30 12.519 -6.051 -5.471 1.00 0.00 C ATOM 362 O SER A 30 11.575 -6.744 -5.850 1.00 0.00 O ATOM 363 CB SER A 30 12.569 -3.547 -5.501 1.00 0.00 C ATOM 364 OG SER A 30 13.628 -2.604 -5.610 1.00 0.00 O ATOM 0 H SER A 30 11.400 -4.367 -7.606 1.00 0.00 H new ATOM 0 HA SER A 30 14.031 -4.847 -6.391 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.649 -3.127 -5.907 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.378 -3.778 -4.453 1.00 0.00 H new ATOM 0 HG SER A 30 13.389 -1.786 -5.126 1.00 0.00 H new ATOM 370 N CYS A 31 13.213 -6.315 -4.369 1.00 0.00 N ATOM 371 CA CYS A 31 12.887 -7.465 -3.536 1.00 0.00 C ATOM 372 C CYS A 31 13.419 -7.275 -2.120 1.00 0.00 C ATOM 373 O CYS A 31 14.614 -7.060 -1.917 1.00 0.00 O ATOM 374 CB CYS A 31 13.487 -8.735 -4.143 1.00 0.00 C ATOM 375 SG CYS A 31 12.888 -10.181 -3.233 1.00 0.00 S ATOM 0 H CYS A 31 13.997 -5.754 -4.035 1.00 0.00 H new ATOM 0 HA CYS A 31 11.802 -7.559 -3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.211 -8.814 -5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.575 -8.691 -4.102 1.00 0.00 H new ATOM 0 HG CYS A 31 13.396 -11.260 -3.750 1.00 0.00 H new ATOM 381 N ASP A 32 12.520 -7.361 -1.148 1.00 0.00 N ATOM 382 CA ASP A 32 12.897 -7.205 0.253 1.00 0.00 C ATOM 383 C ASP A 32 11.696 -7.484 1.149 1.00 0.00 C ATOM 384 O ASP A 32 10.607 -6.961 0.918 1.00 0.00 O ATOM 385 CB ASP A 32 13.417 -5.783 0.506 1.00 0.00 C ATOM 386 CG ASP A 32 14.539 -5.809 1.540 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.384 -6.494 2.537 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.538 -5.143 1.319 1.00 0.00 O ATOM 0 H ASP A 32 11.527 -7.537 -1.302 1.00 0.00 H new ATOM 0 HA ASP A 32 13.689 -7.917 0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.781 -5.350 -0.426 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.604 -5.147 0.857 1.00 0.00 H new ATOM 393 N ILE A 33 11.900 -8.309 2.169 1.00 0.00 N ATOM 394 CA ILE A 33 10.822 -8.646 3.092 1.00 0.00 C ATOM 395 C ILE A 33 9.955 -7.423 3.376 1.00 0.00 C ATOM 396 O ILE A 33 8.735 -7.527 3.489 1.00 0.00 O ATOM 397 CB ILE A 33 11.406 -9.178 4.404 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.637 -8.342 4.794 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.815 -10.642 4.229 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.768 -8.294 6.318 1.00 0.00 C ATOM 0 H ILE A 33 12.794 -8.754 2.377 1.00 0.00 H new ATOM 0 HA ILE A 33 10.202 -9.415 2.632 1.00 0.00 H new ATOM 0 HB ILE A 33 10.654 -9.106 5.190 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.536 -8.775 4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.543 -7.332 4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.230 -11.018 5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.941 -11.234 3.956 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.565 -10.719 3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.641 -7.701 6.590 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.874 -7.841 6.746 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.882 -9.306 6.705 1.00 0.00 H new ATOM 412 N GLU A 34 10.597 -6.264 3.493 1.00 0.00 N ATOM 413 CA GLU A 34 9.878 -5.027 3.772 1.00 0.00 C ATOM 414 C GLU A 34 9.152 -4.525 2.526 1.00 0.00 C ATOM 415 O GLU A 34 7.954 -4.242 2.570 1.00 0.00 O ATOM 416 CB GLU A 34 10.858 -3.956 4.269 1.00 0.00 C ATOM 417 CG GLU A 34 12.009 -4.624 5.028 1.00 0.00 C ATOM 418 CD GLU A 34 12.656 -3.626 5.983 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.954 -3.112 6.837 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.845 -3.392 5.847 1.00 0.00 O ATOM 0 H GLU A 34 11.607 -6.157 3.400 1.00 0.00 H new ATOM 0 HA GLU A 34 9.136 -5.228 4.545 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.248 -3.386 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.342 -3.250 4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.637 -5.484 5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.751 -4.998 4.323 1.00 0.00 H new ATOM 427 N LEU A 35 9.879 -4.412 1.418 1.00 0.00 N ATOM 428 CA LEU A 35 9.278 -3.938 0.175 1.00 0.00 C ATOM 429 C LEU A 35 8.052 -4.779 -0.172 1.00 0.00 C ATOM 430 O LEU A 35 6.968 -4.247 -0.412 1.00 0.00 O ATOM 431 CB LEU A 35 10.298 -4.024 -0.972 1.00 0.00 C ATOM 432 CG LEU A 35 10.089 -2.880 -1.985 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.596 -2.700 -2.295 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.655 -1.566 -1.429 1.00 0.00 C ATOM 0 H LEU A 35 10.871 -4.639 1.355 1.00 0.00 H new ATOM 0 HA LEU A 35 8.975 -2.900 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.309 -3.977 -0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.201 -4.985 -1.478 1.00 0.00 H new ATOM 0 HG LEU A 35 10.615 -3.140 -2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.468 -1.888 -3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.198 -3.623 -2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.060 -2.461 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.500 -0.767 -2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.145 -1.315 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.722 -1.681 -1.238 1.00 0.00 H new ATOM 446 N LEU A 36 8.238 -6.095 -0.201 1.00 0.00 N ATOM 447 CA LEU A 36 7.144 -7.005 -0.526 1.00 0.00 C ATOM 448 C LEU A 36 6.053 -6.935 0.536 1.00 0.00 C ATOM 449 O LEU A 36 4.875 -6.772 0.213 1.00 0.00 O ATOM 450 CB LEU A 36 7.673 -8.437 -0.636 1.00 0.00 C ATOM 451 CG LEU A 36 8.928 -8.456 -1.515 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.391 -9.901 -1.709 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.610 -7.836 -2.881 1.00 0.00 C ATOM 0 H LEU A 36 9.128 -6.553 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 36 6.716 -6.705 -1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.905 -8.827 0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.908 -9.086 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 36 9.717 -7.880 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.284 -9.916 -2.334 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.620 -10.343 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.600 -10.475 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.504 -7.851 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.820 -8.410 -3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.279 -6.806 -2.745 1.00 0.00 H new ATOM 465 N ALA A 37 6.441 -7.053 1.803 1.00 0.00 N ATOM 466 CA ALA A 37 5.471 -6.994 2.889 1.00 0.00 C ATOM 467 C ALA A 37 4.629 -5.729 2.768 1.00 0.00 C ATOM 468 O ALA A 37 3.406 -5.768 2.894 1.00 0.00 O ATOM 469 CB ALA A 37 6.187 -7.005 4.241 1.00 0.00 C ATOM 0 H ALA A 37 7.408 -7.188 2.099 1.00 0.00 H new ATOM 0 HA ALA A 37 4.822 -7.867 2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.450 -6.961 5.043 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.772 -7.920 4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.850 -6.142 4.309 1.00 0.00 H new ATOM 475 N ALA A 38 5.296 -4.607 2.515 1.00 0.00 N ATOM 476 CA ALA A 38 4.603 -3.334 2.371 1.00 0.00 C ATOM 477 C ALA A 38 3.760 -3.333 1.100 1.00 0.00 C ATOM 478 O ALA A 38 2.632 -2.840 1.092 1.00 0.00 O ATOM 479 CB ALA A 38 5.619 -2.190 2.322 1.00 0.00 C ATOM 0 H ALA A 38 6.309 -4.554 2.406 1.00 0.00 H new ATOM 0 HA ALA A 38 3.946 -3.193 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.094 -1.241 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.201 -2.180 3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.287 -2.333 1.473 1.00 0.00 H new ATOM 485 N CYS A 39 4.314 -3.894 0.028 1.00 0.00 N ATOM 486 CA CYS A 39 3.600 -3.958 -1.242 1.00 0.00 C ATOM 487 C CYS A 39 2.308 -4.751 -1.079 1.00 0.00 C ATOM 488 O CYS A 39 1.233 -4.293 -1.464 1.00 0.00 O ATOM 489 CB CYS A 39 4.478 -4.620 -2.306 1.00 0.00 C ATOM 490 SG CYS A 39 3.811 -4.256 -3.949 1.00 0.00 S ATOM 0 H CYS A 39 5.247 -4.307 0.014 1.00 0.00 H new ATOM 0 HA CYS A 39 3.359 -2.943 -1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.502 -4.254 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.512 -5.698 -2.146 1.00 0.00 H new ATOM 0 HG CYS A 39 4.789 -4.015 -4.771 1.00 0.00 H new ATOM 496 N ARG A 40 2.422 -5.941 -0.497 1.00 0.00 N ATOM 497 CA ARG A 40 1.254 -6.787 -0.281 1.00 0.00 C ATOM 498 C ARG A 40 0.231 -6.057 0.582 1.00 0.00 C ATOM 499 O ARG A 40 -0.948 -5.984 0.234 1.00 0.00 O ATOM 500 CB ARG A 40 1.670 -8.089 0.408 1.00 0.00 C ATOM 501 CG ARG A 40 2.348 -9.013 -0.607 1.00 0.00 C ATOM 502 CD ARG A 40 3.060 -10.151 0.129 1.00 0.00 C ATOM 503 NE ARG A 40 3.338 -11.250 -0.787 1.00 0.00 N ATOM 504 CZ ARG A 40 2.422 -12.179 -1.047 1.00 0.00 C ATOM 505 NH1 ARG A 40 1.248 -12.114 -0.480 1.00 0.00 N ATOM 506 NH2 ARG A 40 2.697 -13.156 -1.868 1.00 0.00 N ATOM 0 H ARG A 40 3.303 -6.338 -0.169 1.00 0.00 H new ATOM 0 HA ARG A 40 0.807 -7.019 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.351 -7.875 1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.797 -8.581 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.607 -9.419 -1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.064 -8.449 -1.205 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.991 -9.786 0.563 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.440 -10.504 0.954 1.00 0.00 H new ATOM 0 HE ARG A 40 4.252 -11.308 -1.237 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.033 -11.351 0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.545 -12.826 -0.679 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.615 -13.207 -2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.994 -13.868 -2.067 1.00 0.00 H new ATOM 520 N GLU A 41 0.692 -5.510 1.702 1.00 0.00 N ATOM 521 CA GLU A 41 -0.192 -4.782 2.601 1.00 0.00 C ATOM 522 C GLU A 41 -0.827 -3.601 1.873 1.00 0.00 C ATOM 523 O GLU A 41 -1.987 -3.262 2.110 1.00 0.00 O ATOM 524 CB GLU A 41 0.594 -4.274 3.812 1.00 0.00 C ATOM 525 CG GLU A 41 0.985 -5.457 4.699 1.00 0.00 C ATOM 526 CD GLU A 41 -0.243 -5.995 5.426 1.00 0.00 C ATOM 527 OE1 GLU A 41 -1.226 -5.278 5.495 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.180 -7.116 5.905 1.00 0.00 O ATOM 0 H GLU A 41 1.665 -5.557 2.006 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.978 -5.458 2.939 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.487 -3.742 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.009 -3.564 4.379 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.432 -6.244 4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.738 -5.146 5.423 1.00 0.00 H new ATOM 535 N GLU A 42 -0.058 -2.984 0.981 1.00 0.00 N ATOM 536 CA GLU A 42 -0.547 -1.851 0.218 1.00 0.00 C ATOM 537 C GLU A 42 -1.612 -2.304 -0.777 1.00 0.00 C ATOM 538 O GLU A 42 -2.583 -1.589 -1.030 1.00 0.00 O ATOM 539 CB GLU A 42 0.622 -1.199 -0.526 1.00 0.00 C ATOM 540 CG GLU A 42 0.087 -0.171 -1.522 1.00 0.00 C ATOM 541 CD GLU A 42 1.130 0.913 -1.775 1.00 0.00 C ATOM 542 OE1 GLU A 42 2.291 0.567 -1.925 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.753 2.073 -1.815 1.00 0.00 O ATOM 0 H GLU A 42 0.904 -3.252 0.772 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.995 -1.126 0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.294 -0.717 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.202 -1.959 -1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.171 -0.663 -2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.828 0.278 -1.136 1.00 0.00 H new