USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 180:sc= -3.9 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -2.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.58 K(o=-14,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -1.8 F(o=-15,f=-14) 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.276! X(o=-0.28!,f=-0.14) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.619 USER MOD Single : A 30 THR OG1 : rot 89:sc= 0.812 USER MOD Single : A 32 GLN : amide:sc= -3.89 K(o=-3.9,f=-5.6!) USER MOD Single : A 36 THR OG1 : rot -25:sc= 0.532 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.673 3.661 -9.873 1.00 0.00 N ATOM 118 CA LYS A 11 -6.316 3.404 -9.405 1.00 0.00 C ATOM 119 C LYS A 11 -5.811 4.556 -8.542 1.00 0.00 C ATOM 120 O LYS A 11 -4.728 5.099 -8.761 1.00 0.00 O ATOM 121 CB LYS A 11 -5.376 3.193 -10.594 1.00 0.00 C ATOM 122 CG LYS A 11 -5.866 2.146 -11.579 1.00 0.00 C ATOM 123 CD LYS A 11 -4.709 1.439 -12.264 1.00 0.00 C ATOM 124 CE LYS A 11 -5.174 0.665 -13.487 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.127 1.497 -14.721 1.00 0.00 N ATOM 0 HA LYS A 11 -6.333 2.499 -8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.248 4.140 -11.118 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.394 2.899 -10.223 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.483 1.414 -11.057 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.500 2.619 -12.329 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.958 2.171 -12.560 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.230 0.757 -11.561 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.546 -0.216 -13.619 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.192 0.310 -13.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.452 0.933 -15.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.745 2.325 -14.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.151 1.815 -14.889 1.00 0.00 H new ATOM 139 N PRO A 12 -6.612 4.937 -7.536 1.00 0.00 N ATOM 140 CA PRO A 12 -6.265 6.027 -6.618 1.00 0.00 C ATOM 141 C PRO A 12 -5.112 5.659 -5.691 1.00 0.00 C ATOM 142 O PRO A 12 -4.327 6.518 -5.288 1.00 0.00 O ATOM 143 CB PRO A 12 -7.551 6.236 -5.815 1.00 0.00 C ATOM 144 CG PRO A 12 -8.253 4.924 -5.874 1.00 0.00 C ATOM 145 CD PRO A 12 -7.917 4.335 -7.216 1.00 0.00 C ATOM 0 HA PRO A 12 -5.929 6.917 -7.150 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.333 6.522 -4.786 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.161 7.031 -6.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.925 4.269 -5.067 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.330 5.052 -5.762 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.858 3.247 -7.174 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.669 4.585 -7.964 1.00 0.00 H new ATOM 153 N TYR A 13 -5.014 4.377 -5.356 1.00 0.00 N ATOM 154 CA TYR A 13 -3.957 3.895 -4.474 1.00 0.00 C ATOM 155 C TYR A 13 -2.616 3.859 -5.201 1.00 0.00 C ATOM 156 O TYR A 13 -2.427 3.088 -6.142 1.00 0.00 O ATOM 157 CB TYR A 13 -4.301 2.502 -3.945 1.00 0.00 C ATOM 158 CG TYR A 13 -5.328 2.513 -2.835 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.369 3.434 -2.834 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.258 1.603 -1.788 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.309 3.449 -1.823 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.195 1.609 -0.773 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.219 2.534 -0.794 1.00 0.00 C ATOM 164 OH TYR A 13 -8.153 2.544 0.216 1.00 0.00 O ATOM 0 H TYR A 13 -5.654 3.653 -5.682 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.876 4.585 -3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.674 1.892 -4.768 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.391 2.025 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.444 4.151 -3.638 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.457 0.878 -1.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.110 4.173 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.127 0.893 0.033 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.946 1.835 0.860 1.00 0.00 H new ATOM 174 N LYS A 14 -1.687 4.698 -4.757 1.00 0.00 N ATOM 175 CA LYS A 14 -0.361 4.762 -5.361 1.00 0.00 C ATOM 176 C LYS A 14 0.699 4.225 -4.405 1.00 0.00 C ATOM 177 O LYS A 14 0.752 4.614 -3.238 1.00 0.00 O ATOM 178 CB LYS A 14 -0.027 6.203 -5.753 1.00 0.00 C ATOM 179 CG LYS A 14 1.445 6.424 -6.060 1.00 0.00 C ATOM 180 CD LYS A 14 1.665 7.708 -6.842 1.00 0.00 C ATOM 181 CE LYS A 14 3.128 8.122 -6.833 1.00 0.00 C ATOM 182 NZ LYS A 14 3.288 9.595 -6.986 1.00 0.00 N ATOM 0 H LYS A 14 -1.828 5.344 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.366 4.140 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.617 6.479 -6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.325 6.869 -4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.010 6.463 -5.129 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.829 5.579 -6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.331 7.571 -7.870 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.058 8.505 -6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.591 7.801 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.654 7.614 -7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.299 9.837 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.869 9.898 -7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.807 10.080 -6.201 1.00 0.00 H new ATOM 196 N CYS A 15 1.543 3.330 -4.908 1.00 0.00 N ATOM 197 CA CYS A 15 2.604 2.740 -4.100 1.00 0.00 C ATOM 198 C CYS A 15 3.684 3.770 -3.784 1.00 0.00 C ATOM 199 O CYS A 15 4.452 4.169 -4.659 1.00 0.00 O ATOM 200 CB CYS A 15 3.222 1.544 -4.827 1.00 0.00 C ATOM 201 SG CYS A 15 4.446 0.625 -3.839 1.00 0.00 S ATOM 0 H CYS A 15 1.513 2.997 -5.872 1.00 0.00 H new ATOM 0 HA CYS A 15 2.165 2.400 -3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.425 0.862 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.699 1.895 -5.742 1.00 0.00 H new ATOM 0 HG CYS A 15 4.911 -0.368 -4.538 1.00 0.00 H new ATOM 206 N TYR A 16 3.736 4.197 -2.527 1.00 0.00 N ATOM 207 CA TYR A 16 4.720 5.182 -2.094 1.00 0.00 C ATOM 208 C TYR A 16 6.130 4.601 -2.140 1.00 0.00 C ATOM 209 O TYR A 16 7.116 5.326 -2.012 1.00 0.00 O ATOM 210 CB TYR A 16 4.401 5.665 -0.678 1.00 0.00 C ATOM 211 CG TYR A 16 2.949 6.037 -0.478 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.247 6.725 -1.459 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.281 5.701 0.693 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.920 7.068 -1.281 1.00 0.00 C ATOM 215 CE2 TYR A 16 0.954 6.038 0.879 1.00 0.00 C ATOM 216 CZ TYR A 16 0.278 6.722 -0.110 1.00 0.00 C ATOM 217 OH TYR A 16 -1.043 7.060 0.073 1.00 0.00 O ATOM 0 H TYR A 16 3.108 3.876 -1.790 1.00 0.00 H new ATOM 0 HA TYR A 16 4.673 6.029 -2.778 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.668 4.883 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.024 6.530 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.747 6.997 -2.377 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.808 5.168 1.471 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.389 7.604 -2.054 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.448 5.767 1.794 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.344 6.742 0.950 1.00 0.00 H new ATOM 227 N GLU A 17 6.215 3.287 -2.324 1.00 0.00 N ATOM 228 CA GLU A 17 7.504 2.607 -2.386 1.00 0.00 C ATOM 229 C GLU A 17 8.195 2.873 -3.720 1.00 0.00 C ATOM 230 O GLU A 17 9.363 3.262 -3.761 1.00 0.00 O ATOM 231 CB GLU A 17 7.321 1.101 -2.186 1.00 0.00 C ATOM 232 CG GLU A 17 6.378 0.749 -1.048 1.00 0.00 C ATOM 233 CD GLU A 17 6.629 -0.639 -0.491 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.043 -1.606 -1.022 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.410 -0.759 0.476 1.00 0.00 O ATOM 0 H GLU A 17 5.408 2.673 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 17 8.132 2.999 -1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.942 0.664 -3.110 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.293 0.647 -1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.489 1.482 -0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.349 0.814 -1.401 1.00 0.00 H new ATOM 242 N CYS A 18 7.466 2.661 -4.811 1.00 0.00 N ATOM 243 CA CYS A 18 8.007 2.876 -6.147 1.00 0.00 C ATOM 244 C CYS A 18 7.224 3.960 -6.883 1.00 0.00 C ATOM 245 O CYS A 18 7.795 4.757 -7.626 1.00 0.00 O ATOM 246 CB CYS A 18 7.975 1.574 -6.949 1.00 0.00 C ATOM 247 SG CYS A 18 6.296 0.988 -7.348 1.00 0.00 S ATOM 0 H CYS A 18 6.498 2.340 -4.795 1.00 0.00 H new ATOM 0 HA CYS A 18 9.041 3.206 -6.044 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.528 1.718 -7.877 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.494 0.799 -6.385 1.00 0.00 H new ATOM 0 HG CYS A 18 5.623 0.819 -6.249 1.00 0.00 H new ATOM 252 N GLY A 19 5.912 3.982 -6.670 1.00 0.00 N ATOM 253 CA GLY A 19 5.072 4.971 -7.320 1.00 0.00 C ATOM 254 C GLY A 19 4.004 4.341 -8.192 1.00 0.00 C ATOM 255 O GLY A 19 3.366 5.022 -8.995 1.00 0.00 O ATOM 0 H GLY A 19 5.416 3.333 -6.059 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.597 5.594 -6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.694 5.627 -7.929 1.00 0.00 H new ATOM 259 N LYS A 20 3.807 3.036 -8.035 1.00 0.00 N ATOM 260 CA LYS A 20 2.810 2.313 -8.815 1.00 0.00 C ATOM 261 C LYS A 20 1.402 2.787 -8.469 1.00 0.00 C ATOM 262 O LYS A 20 1.225 3.713 -7.678 1.00 0.00 O ATOM 263 CB LYS A 20 2.929 0.808 -8.563 1.00 0.00 C ATOM 264 CG LYS A 20 4.060 0.151 -9.334 1.00 0.00 C ATOM 265 CD LYS A 20 3.586 -0.378 -10.678 1.00 0.00 C ATOM 266 CE LYS A 20 3.108 -1.818 -10.573 1.00 0.00 C ATOM 267 NZ LYS A 20 2.651 -2.347 -11.888 1.00 0.00 N ATOM 0 H LYS A 20 4.325 2.457 -7.374 1.00 0.00 H new ATOM 0 HA LYS A 20 2.994 2.514 -9.870 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.080 0.637 -7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.989 0.327 -8.833 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.863 0.872 -9.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.475 -0.667 -8.746 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.776 0.249 -11.052 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.398 -0.315 -11.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.916 -2.442 -10.191 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.291 -1.878 -9.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.333 -3.331 -11.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.863 -1.767 -12.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.437 -2.313 -12.568 1.00 0.00 H new ATOM 281 N ALA A 21 0.403 2.145 -9.066 1.00 0.00 N ATOM 282 CA ALA A 21 -0.989 2.498 -8.819 1.00 0.00 C ATOM 283 C ALA A 21 -1.868 1.254 -8.749 1.00 0.00 C ATOM 284 O ALA A 21 -1.516 0.203 -9.285 1.00 0.00 O ATOM 285 CB ALA A 21 -1.494 3.444 -9.899 1.00 0.00 C ATOM 0 H ALA A 21 0.532 1.377 -9.725 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.043 3.003 -7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.535 3.699 -9.701 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.891 4.352 -9.898 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.418 2.959 -10.872 1.00 0.00 H new ATOM 291 N PHE A 22 -3.013 1.380 -8.086 1.00 0.00 N ATOM 292 CA PHE A 22 -3.941 0.264 -7.945 1.00 0.00 C ATOM 293 C PHE A 22 -5.330 0.759 -7.550 1.00 0.00 C ATOM 294 O PHE A 22 -5.466 1.729 -6.804 1.00 0.00 O ATOM 295 CB PHE A 22 -3.425 -0.728 -6.901 1.00 0.00 C ATOM 296 CG PHE A 22 -1.987 -1.113 -7.099 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.971 -0.366 -6.524 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.651 -2.220 -7.861 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.354 -0.718 -6.704 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.328 -2.577 -8.044 1.00 0.00 C ATOM 301 CZ PHE A 22 0.676 -1.824 -7.466 1.00 0.00 C ATOM 0 H PHE A 22 -3.320 2.243 -7.638 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.014 -0.240 -8.909 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.543 -0.293 -5.909 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.041 -1.627 -6.930 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.217 0.501 -5.929 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.431 -2.811 -8.317 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.136 -0.129 -6.249 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.079 -3.444 -8.638 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.710 -2.100 -7.610 1.00 0.00 H new ATOM 311 N ARG A 23 -6.357 0.086 -8.058 1.00 0.00 N ATOM 312 CA ARG A 23 -7.735 0.457 -7.760 1.00 0.00 C ATOM 313 C ARG A 23 -8.026 0.320 -6.269 1.00 0.00 C ATOM 314 O ARG A 23 -8.457 1.272 -5.618 1.00 0.00 O ATOM 315 CB ARG A 23 -8.705 -0.413 -8.562 1.00 0.00 C ATOM 316 CG ARG A 23 -8.513 -0.311 -10.066 1.00 0.00 C ATOM 317 CD ARG A 23 -9.802 -0.614 -10.814 1.00 0.00 C ATOM 318 NE ARG A 23 -9.819 -0.010 -12.144 1.00 0.00 N ATOM 319 CZ ARG A 23 -9.263 -0.571 -13.212 1.00 0.00 C ATOM 320 NH1 ARG A 23 -8.651 -1.742 -13.108 1.00 0.00 N ATOM 321 NH2 ARG A 23 -9.320 0.041 -14.388 1.00 0.00 N ATOM 0 H ARG A 23 -6.261 -0.719 -8.678 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.873 1.500 -8.044 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.583 -1.453 -8.258 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.727 -0.126 -8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.169 0.691 -10.323 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.735 -1.006 -10.383 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.923 -1.693 -10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.651 -0.245 -10.238 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.283 0.891 -12.259 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.606 -2.215 -12.206 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.225 -2.170 -13.930 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.791 0.942 -14.472 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.893 -0.390 -15.208 1.00 0.00 H new ATOM 335 N THR A 24 -7.787 -0.873 -5.732 1.00 0.00 N ATOM 336 CA THR A 24 -8.024 -1.136 -4.318 1.00 0.00 C ATOM 337 C THR A 24 -6.711 -1.306 -3.563 1.00 0.00 C ATOM 338 O THR A 24 -5.631 -1.150 -4.133 1.00 0.00 O ATOM 339 CB THR A 24 -8.885 -2.398 -4.119 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.079 -3.571 -4.277 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.037 -2.429 -5.112 1.00 0.00 C ATOM 0 H THR A 24 -7.429 -1.672 -6.255 1.00 0.00 H new ATOM 0 HA THR A 24 -8.559 -0.273 -3.921 1.00 0.00 H new ATOM 0 HB THR A 24 -9.297 -2.375 -3.110 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.633 -4.369 -4.147 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.631 -3.329 -4.952 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.665 -1.550 -4.968 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.642 -2.431 -6.128 1.00 0.00 H new ATOM 349 N ARG A 25 -6.810 -1.627 -2.277 1.00 0.00 N ATOM 350 CA ARG A 25 -5.630 -1.818 -1.443 1.00 0.00 C ATOM 351 C ARG A 25 -5.008 -3.190 -1.687 1.00 0.00 C ATOM 352 O ARG A 25 -3.825 -3.298 -2.009 1.00 0.00 O ATOM 353 CB ARG A 25 -5.993 -1.666 0.035 1.00 0.00 C ATOM 354 CG ARG A 25 -4.858 -1.124 0.888 1.00 0.00 C ATOM 355 CD ARG A 25 -3.756 -2.156 1.071 1.00 0.00 C ATOM 356 NE ARG A 25 -2.567 -1.582 1.694 1.00 0.00 N ATOM 357 CZ ARG A 25 -2.484 -1.289 2.987 1.00 0.00 C ATOM 358 NH1 ARG A 25 -3.515 -1.515 3.789 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.367 -0.769 3.481 1.00 0.00 N ATOM 0 H ARG A 25 -7.696 -1.760 -1.790 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.900 -1.054 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.852 -1.001 0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.300 -2.636 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.446 -0.229 0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.244 -0.826 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.126 -2.977 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.490 -2.578 0.102 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.756 -1.396 1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.375 -1.915 3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.448 -1.289 4.781 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.571 -0.594 2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.305 -0.544 4.474 1.00 0.00 H new ATOM 373 N SER A 26 -5.814 -4.235 -1.531 1.00 0.00 N ATOM 374 CA SER A 26 -5.342 -5.601 -1.730 1.00 0.00 C ATOM 375 C SER A 26 -4.518 -5.710 -3.009 1.00 0.00 C ATOM 376 O SER A 26 -3.521 -6.429 -3.058 1.00 0.00 O ATOM 377 CB SER A 26 -6.526 -6.568 -1.788 1.00 0.00 C ATOM 378 OG SER A 26 -6.085 -7.915 -1.779 1.00 0.00 O ATOM 0 H SER A 26 -6.797 -4.162 -1.268 1.00 0.00 H new ATOM 0 HA SER A 26 -4.706 -5.867 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.185 -6.392 -0.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.110 -6.379 -2.689 1.00 0.00 H new ATOM 0 HG SER A 26 -6.860 -8.513 -1.815 1.00 0.00 H new ATOM 384 N ASN A 27 -4.943 -4.991 -4.043 1.00 0.00 N ATOM 385 CA ASN A 27 -4.246 -5.007 -5.323 1.00 0.00 C ATOM 386 C ASN A 27 -2.912 -4.272 -5.225 1.00 0.00 C ATOM 387 O ASN A 27 -1.952 -4.611 -5.918 1.00 0.00 O ATOM 388 CB ASN A 27 -5.114 -4.368 -6.409 1.00 0.00 C ATOM 389 CG ASN A 27 -4.780 -4.884 -7.795 1.00 0.00 C ATOM 390 OD1 ASN A 27 -5.666 -5.281 -8.551 1.00 0.00 O ATOM 391 ND2 ASN A 27 -3.496 -4.881 -8.134 1.00 0.00 N ATOM 0 H ASN A 27 -5.767 -4.390 -4.019 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.050 -6.046 -5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.164 -4.566 -6.194 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.982 -3.286 -6.386 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.211 -5.217 -9.054 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.795 -4.542 -7.475 1.00 0.00 H new ATOM 398 N LEU A 28 -2.860 -3.265 -4.360 1.00 0.00 N ATOM 399 CA LEU A 28 -1.644 -2.482 -4.170 1.00 0.00 C ATOM 400 C LEU A 28 -0.622 -3.255 -3.341 1.00 0.00 C ATOM 401 O LEU A 28 0.506 -3.482 -3.779 1.00 0.00 O ATOM 402 CB LEU A 28 -1.971 -1.153 -3.487 1.00 0.00 C ATOM 403 CG LEU A 28 -0.876 -0.570 -2.593 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.350 -0.210 -3.417 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.393 0.648 -1.842 1.00 0.00 C ATOM 0 H LEU A 28 -3.646 -2.972 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.213 -2.283 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.211 -0.421 -4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.870 -1.288 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.588 -1.327 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.119 0.203 -2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.734 -1.104 -3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.078 0.529 -4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.600 1.050 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.709 1.409 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.241 0.359 -1.220 1.00 0.00 H new ATOM 417 N THR A 29 -1.026 -3.659 -2.140 1.00 0.00 N ATOM 418 CA THR A 29 -0.148 -4.407 -1.250 1.00 0.00 C ATOM 419 C THR A 29 0.444 -5.622 -1.956 1.00 0.00 C ATOM 420 O THR A 29 1.653 -5.855 -1.906 1.00 0.00 O ATOM 421 CB THR A 29 -0.894 -4.875 0.013 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.168 -3.755 0.863 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.076 -5.907 0.774 1.00 0.00 C ATOM 0 H THR A 29 -1.956 -3.480 -1.762 1.00 0.00 H new ATOM 0 HA THR A 29 0.656 -3.731 -0.958 1.00 0.00 H new ATOM 0 HB THR A 29 -1.833 -5.335 -0.296 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.644 -4.060 1.663 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.624 -6.222 1.662 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.106 -6.771 0.134 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.877 -5.469 1.072 1.00 0.00 H new ATOM 431 N THR A 30 -0.414 -6.396 -2.613 1.00 0.00 N ATOM 432 CA THR A 30 0.024 -7.587 -3.329 1.00 0.00 C ATOM 433 C THR A 30 1.275 -7.305 -4.153 1.00 0.00 C ATOM 434 O THR A 30 2.073 -8.205 -4.417 1.00 0.00 O ATOM 435 CB THR A 30 -1.081 -8.122 -4.259 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.077 -8.809 -3.494 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.500 -9.061 -5.305 1.00 0.00 C ATOM 0 H THR A 30 -1.417 -6.219 -2.664 1.00 0.00 H new ATOM 0 HA THR A 30 0.251 -8.342 -2.576 1.00 0.00 H new ATOM 0 HB THR A 30 -1.538 -7.274 -4.769 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.764 -8.173 -3.205 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.299 -9.426 -5.950 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.236 -8.526 -5.906 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.019 -9.905 -4.810 1.00 0.00 H new ATOM 445 N HIS A 31 1.440 -6.050 -4.558 1.00 0.00 N ATOM 446 CA HIS A 31 2.596 -5.649 -5.353 1.00 0.00 C ATOM 447 C HIS A 31 3.710 -5.112 -4.459 1.00 0.00 C ATOM 448 O HIS A 31 4.891 -5.337 -4.721 1.00 0.00 O ATOM 449 CB HIS A 31 2.193 -4.588 -6.378 1.00 0.00 C ATOM 450 CG HIS A 31 3.297 -3.636 -6.720 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.207 -3.869 -7.729 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.634 -2.441 -6.180 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.057 -2.860 -7.795 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.731 -1.980 -6.866 1.00 0.00 N ATOM 0 H HIS A 31 0.789 -5.293 -4.349 1.00 0.00 H new ATOM 0 HA HIS A 31 2.968 -6.529 -5.878 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.857 -5.084 -7.289 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.345 -4.024 -5.990 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.134 -1.943 -5.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.879 -2.770 -8.490 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.215 -1.100 -6.687 1.00 0.00 H new ATOM 462 N GLN A 32 3.324 -4.401 -3.404 1.00 0.00 N ATOM 463 CA GLN A 32 4.291 -3.831 -2.473 1.00 0.00 C ATOM 464 C GLN A 32 5.202 -4.914 -1.904 1.00 0.00 C ATOM 465 O GLN A 32 6.262 -4.621 -1.350 1.00 0.00 O ATOM 466 CB GLN A 32 3.570 -3.106 -1.335 1.00 0.00 C ATOM 467 CG GLN A 32 2.875 -1.827 -1.773 1.00 0.00 C ATOM 468 CD GLN A 32 2.835 -0.780 -0.678 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.857 -0.466 -0.065 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.652 -0.233 -0.424 1.00 0.00 N ATOM 0 H GLN A 32 2.350 -4.206 -3.173 1.00 0.00 H new ATOM 0 HA GLN A 32 4.905 -3.115 -3.020 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.833 -3.778 -0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.291 -2.869 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.389 -1.418 -2.643 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.857 -2.060 -2.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.831 -0.523 -0.956 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.564 0.477 0.303 1.00 0.00 H new ATOM 479 N VAL A 33 4.783 -6.168 -2.044 1.00 0.00 N ATOM 480 CA VAL A 33 5.561 -7.295 -1.544 1.00 0.00 C ATOM 481 C VAL A 33 6.990 -7.254 -2.075 1.00 0.00 C ATOM 482 O VAL A 33 7.935 -7.613 -1.371 1.00 0.00 O ATOM 483 CB VAL A 33 4.919 -8.638 -1.936 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.694 -9.798 -1.331 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.461 -8.678 -1.504 1.00 0.00 C ATOM 0 H VAL A 33 3.909 -6.429 -2.500 1.00 0.00 H new ATOM 0 HA VAL A 33 5.577 -7.212 -0.457 1.00 0.00 H new ATOM 0 HB VAL A 33 4.956 -8.735 -3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.225 -10.739 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.721 -9.778 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.692 -9.710 -0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.023 -9.635 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.399 -8.558 -0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.915 -7.870 -1.990 1.00 0.00 H new ATOM 495 N ILE A 34 7.141 -6.813 -3.319 1.00 0.00 N ATOM 496 CA ILE A 34 8.455 -6.723 -3.943 1.00 0.00 C ATOM 497 C ILE A 34 9.400 -5.860 -3.114 1.00 0.00 C ATOM 498 O ILE A 34 10.613 -6.068 -3.117 1.00 0.00 O ATOM 499 CB ILE A 34 8.364 -6.142 -5.367 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.954 -4.669 -5.315 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.377 -6.943 -6.203 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.685 -4.068 -6.677 1.00 0.00 C ATOM 0 H ILE A 34 6.370 -6.512 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 34 8.848 -7.738 -3.998 1.00 0.00 H new ATOM 0 HB ILE A 34 9.346 -6.210 -5.835 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.059 -4.571 -4.700 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.742 -4.098 -4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.323 -6.521 -7.206 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.708 -7.980 -6.263 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.391 -6.903 -5.739 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.400 -3.022 -6.563 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.585 -4.134 -7.288 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.876 -4.614 -7.162 1.00 0.00 H new ATOM 514 N HIS A 35 8.835 -4.890 -2.401 1.00 0.00 N ATOM 515 CA HIS A 35 9.626 -3.996 -1.564 1.00 0.00 C ATOM 516 C HIS A 35 9.770 -4.558 -0.153 1.00 0.00 C ATOM 517 O HIS A 35 10.621 -4.116 0.620 1.00 0.00 O ATOM 518 CB HIS A 35 8.983 -2.610 -1.510 1.00 0.00 C ATOM 519 CG HIS A 35 8.723 -2.017 -2.861 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.561 -1.760 -3.506 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.730 -1.617 -3.713 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.884 -1.213 -4.723 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.199 -1.137 -4.823 1.00 0.00 N flip ATOM 0 H HIS A 35 7.832 -4.704 -2.387 1.00 0.00 H new ATOM 0 HA HIS A 35 10.619 -3.910 -2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.042 -2.676 -0.964 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.632 -1.939 -0.947 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.621 -1.939 -3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.788 -1.685 -3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.178 -0.896 -5.476 1.00 0.00 H new ATOM 531 N THR A 36 8.932 -5.536 0.178 1.00 0.00 N ATOM 532 CA THR A 36 8.964 -6.157 1.496 1.00 0.00 C ATOM 533 C THR A 36 9.910 -7.352 1.517 1.00 0.00 C ATOM 534 O THR A 36 9.999 -8.103 0.547 1.00 0.00 O ATOM 535 CB THR A 36 7.561 -6.619 1.933 1.00 0.00 C ATOM 536 OG1 THR A 36 7.144 -7.737 1.142 1.00 0.00 O ATOM 537 CG2 THR A 36 6.552 -5.489 1.795 1.00 0.00 C ATOM 0 H THR A 36 8.223 -5.915 -0.449 1.00 0.00 H new ATOM 0 HA THR A 36 9.323 -5.401 2.194 1.00 0.00 H new ATOM 0 HB THR A 36 7.610 -6.915 2.981 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.609 -7.719 0.280 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.569 -5.839 2.109 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.856 -4.651 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.507 -5.166 0.755 1.00 0.00 H new