USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 181 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 -124:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.397 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.31 K(o=-6.4,f=-9.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.67! K(o=-6.4!,f=-7.8) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= -0.548 USER MOD Set 2.2: A 25 LYS NZ :NH3+ -123:sc= 0.352 (180deg=-0.565) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc=-0.000827 (180deg=-0.0734) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0727 USER MOD Single : A 29 HIS : no HE2:sc= -0.111 K(o=-0.11,f=-0.66) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.35) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.519 15.441 -2.486 1.00 0.00 N ATOM 125 CA PRO A 12 -2.781 15.313 -3.746 1.00 0.00 C ATOM 126 C PRO A 12 -2.510 13.859 -4.114 1.00 0.00 C ATOM 127 O PRO A 12 -2.350 13.525 -5.288 1.00 0.00 O ATOM 128 CB PRO A 12 -1.467 16.046 -3.462 1.00 0.00 C ATOM 129 CG PRO A 12 -1.299 15.966 -1.984 1.00 0.00 C ATOM 130 CD PRO A 12 -2.688 16.001 -1.408 1.00 0.00 C ATOM 0 HA PRO A 12 -3.340 15.720 -4.589 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.632 15.576 -3.981 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.511 17.081 -3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.781 15.050 -1.699 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.701 16.799 -1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.760 15.408 -0.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.992 17.016 -1.153 1.00 0.00 H new ATOM 138 N TYR A 13 -2.461 12.997 -3.104 1.00 0.00 N ATOM 139 CA TYR A 13 -2.207 11.578 -3.322 1.00 0.00 C ATOM 140 C TYR A 13 -3.374 10.733 -2.820 1.00 0.00 C ATOM 141 O TYR A 13 -4.299 11.243 -2.188 1.00 0.00 O ATOM 142 CB TYR A 13 -0.917 11.155 -2.619 1.00 0.00 C ATOM 143 CG TYR A 13 0.219 12.138 -2.794 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.992 12.137 -3.949 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.519 13.066 -1.806 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.031 13.032 -4.114 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.555 13.967 -1.962 1.00 0.00 C ATOM 148 CZ TYR A 13 2.308 13.946 -3.118 1.00 0.00 C ATOM 149 OH TYR A 13 3.342 14.840 -3.277 1.00 0.00 O ATOM 0 H TYR A 13 -2.594 13.256 -2.127 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.098 11.415 -4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.117 11.030 -1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.607 10.183 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.777 11.424 -4.731 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.068 13.084 -0.899 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.623 13.017 -5.017 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.774 14.683 -1.184 1.00 0.00 H new ATOM 0 HH TYR A 13 3.403 15.414 -2.485 1.00 0.00 H new ATOM 159 N LYS A 14 -3.322 9.436 -3.105 1.00 0.00 N ATOM 160 CA LYS A 14 -4.372 8.517 -2.681 1.00 0.00 C ATOM 161 C LYS A 14 -3.978 7.071 -2.968 1.00 0.00 C ATOM 162 O LYS A 14 -3.598 6.731 -4.089 1.00 0.00 O ATOM 163 CB LYS A 14 -5.686 8.848 -3.392 1.00 0.00 C ATOM 164 CG LYS A 14 -6.906 8.223 -2.739 1.00 0.00 C ATOM 165 CD LYS A 14 -8.012 7.969 -3.750 1.00 0.00 C ATOM 166 CE LYS A 14 -9.385 8.028 -3.100 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.791 9.426 -2.786 1.00 0.00 N ATOM 0 H LYS A 14 -2.564 8.998 -3.628 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.508 8.632 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.813 9.930 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.625 8.510 -4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.624 7.284 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.275 8.880 -1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.954 8.709 -4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.868 6.992 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.121 7.577 -3.765 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.379 7.437 -2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.808 9.452 -2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.253 9.768 -1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.596 10.036 -3.605 1.00 0.00 H new ATOM 181 N CYS A 15 -4.071 6.224 -1.949 1.00 0.00 N ATOM 182 CA CYS A 15 -3.726 4.815 -2.091 1.00 0.00 C ATOM 183 C CYS A 15 -4.920 4.010 -2.596 1.00 0.00 C ATOM 184 O CYS A 15 -5.990 4.021 -1.988 1.00 0.00 O ATOM 185 CB CYS A 15 -3.244 4.249 -0.753 1.00 0.00 C ATOM 186 SG CYS A 15 -3.027 2.440 -0.746 1.00 0.00 S ATOM 0 H CYS A 15 -4.383 6.489 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.922 4.736 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.296 4.719 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.959 4.522 0.023 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.735 1.922 0.213 1.00 0.00 H new ATOM 191 N SER A 16 -4.727 3.313 -3.711 1.00 0.00 N ATOM 192 CA SER A 16 -5.788 2.505 -4.300 1.00 0.00 C ATOM 193 C SER A 16 -5.815 1.110 -3.683 1.00 0.00 C ATOM 194 O SER A 16 -6.875 0.496 -3.555 1.00 0.00 O ATOM 195 CB SER A 16 -5.599 2.402 -5.815 1.00 0.00 C ATOM 196 OG SER A 16 -4.460 1.621 -6.134 1.00 0.00 O ATOM 0 H SER A 16 -3.846 3.292 -4.224 1.00 0.00 H new ATOM 0 HA SER A 16 -6.740 2.993 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.486 1.958 -6.266 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.491 3.400 -6.240 1.00 0.00 H new ATOM 0 HG SER A 16 -4.362 1.569 -7.108 1.00 0.00 H new ATOM 202 N ASP A 17 -4.643 0.616 -3.303 1.00 0.00 N ATOM 203 CA ASP A 17 -4.530 -0.707 -2.698 1.00 0.00 C ATOM 204 C ASP A 17 -5.649 -0.939 -1.688 1.00 0.00 C ATOM 205 O ASP A 17 -6.421 -1.891 -1.809 1.00 0.00 O ATOM 206 CB ASP A 17 -3.170 -0.865 -2.017 1.00 0.00 C ATOM 207 CG ASP A 17 -2.974 -2.249 -1.430 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.968 -2.840 -0.957 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.827 -2.742 -1.445 1.00 0.00 O ATOM 0 H ASP A 17 -3.757 1.111 -3.403 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.619 -1.451 -3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.379 -0.665 -2.740 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.074 -0.121 -1.226 1.00 0.00 H new ATOM 214 N CYS A 18 -5.730 -0.065 -0.691 1.00 0.00 N ATOM 215 CA CYS A 18 -6.754 -0.175 0.342 1.00 0.00 C ATOM 216 C CYS A 18 -7.771 0.956 0.222 1.00 0.00 C ATOM 217 O CYS A 18 -8.972 0.744 0.383 1.00 0.00 O ATOM 218 CB CYS A 18 -6.111 -0.152 1.730 1.00 0.00 C ATOM 219 SG CYS A 18 -5.341 1.440 2.167 1.00 0.00 S ATOM 0 H CYS A 18 -5.099 0.728 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.274 -1.123 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.870 -0.393 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.355 -0.935 1.781 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.826 1.361 3.358 1.00 0.00 H new ATOM 224 N GLY A 19 -7.281 2.159 -0.063 1.00 0.00 N ATOM 225 CA GLY A 19 -8.160 3.305 -0.200 1.00 0.00 C ATOM 226 C GLY A 19 -7.895 4.368 0.848 1.00 0.00 C ATOM 227 O GLY A 19 -8.747 4.645 1.692 1.00 0.00 O ATOM 0 H GLY A 19 -6.291 2.360 -0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.035 3.738 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.196 2.975 -0.125 1.00 0.00 H new ATOM 231 N LYS A 20 -6.709 4.965 0.796 1.00 0.00 N ATOM 232 CA LYS A 20 -6.332 6.003 1.748 1.00 0.00 C ATOM 233 C LYS A 20 -5.879 7.266 1.024 1.00 0.00 C ATOM 234 O LYS A 20 -5.794 7.293 -0.204 1.00 0.00 O ATOM 235 CB LYS A 20 -5.215 5.501 2.666 1.00 0.00 C ATOM 236 CG LYS A 20 -5.722 4.748 3.884 1.00 0.00 C ATOM 237 CD LYS A 20 -4.620 4.541 4.910 1.00 0.00 C ATOM 238 CE LYS A 20 -5.191 4.267 6.293 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.688 2.869 6.421 1.00 0.00 N ATOM 0 H LYS A 20 -5.992 4.747 0.104 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.208 6.244 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.553 4.849 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.618 6.351 2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.544 5.301 4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.120 3.781 3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.988 3.707 4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.984 5.426 4.946 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.424 4.450 7.045 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.006 4.962 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.069 2.722 7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.438 2.702 5.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.905 2.205 6.255 1.00 0.00 H new ATOM 253 N ALA A 21 -5.588 8.311 1.792 1.00 0.00 N ATOM 254 CA ALA A 21 -5.140 9.576 1.223 1.00 0.00 C ATOM 255 C ALA A 21 -4.027 10.193 2.064 1.00 0.00 C ATOM 256 O ALA A 21 -3.928 9.939 3.264 1.00 0.00 O ATOM 257 CB ALA A 21 -6.309 10.543 1.101 1.00 0.00 C ATOM 0 H ALA A 21 -5.655 8.306 2.810 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.741 9.377 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.960 11.484 0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.072 10.112 0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.733 10.727 2.088 1.00 0.00 H new ATOM 263 N PHE A 22 -3.189 11.003 1.425 1.00 0.00 N ATOM 264 CA PHE A 22 -2.081 11.654 2.114 1.00 0.00 C ATOM 265 C PHE A 22 -1.798 13.028 1.512 1.00 0.00 C ATOM 266 O PHE A 22 -2.215 13.326 0.392 1.00 0.00 O ATOM 267 CB PHE A 22 -0.825 10.784 2.040 1.00 0.00 C ATOM 268 CG PHE A 22 -1.069 9.347 2.402 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.580 8.461 1.469 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.787 8.883 3.677 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.805 7.138 1.799 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.010 7.561 4.013 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.521 6.688 3.073 1.00 0.00 C ATOM 0 H PHE A 22 -3.256 11.224 0.432 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.363 11.785 3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.419 10.832 1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.068 11.195 2.708 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.805 8.808 0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.389 9.562 4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.203 6.457 1.061 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.785 7.211 5.010 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.698 5.655 3.334 1.00 0.00 H new ATOM 283 N THR A 23 -1.087 13.862 2.264 1.00 0.00 N ATOM 284 CA THR A 23 -0.749 15.204 1.807 1.00 0.00 C ATOM 285 C THR A 23 0.689 15.268 1.304 1.00 0.00 C ATOM 286 O THR A 23 1.019 16.085 0.444 1.00 0.00 O ATOM 287 CB THR A 23 -0.936 16.243 2.929 1.00 0.00 C ATOM 288 OG1 THR A 23 -0.606 17.550 2.446 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.064 15.906 4.129 1.00 0.00 C ATOM 0 H THR A 23 -0.734 13.631 3.193 1.00 0.00 H new ATOM 0 HA THR A 23 -1.428 15.439 0.987 1.00 0.00 H new ATOM 0 HB THR A 23 -1.980 16.224 3.241 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.729 18.205 3.165 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.213 16.653 4.908 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.337 14.923 4.512 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.983 15.900 3.827 1.00 0.00 H new ATOM 297 N ARG A 24 1.539 14.402 1.845 1.00 0.00 N ATOM 298 CA ARG A 24 2.942 14.361 1.451 1.00 0.00 C ATOM 299 C ARG A 24 3.283 13.028 0.792 1.00 0.00 C ATOM 300 O ARG A 24 2.570 12.039 0.961 1.00 0.00 O ATOM 301 CB ARG A 24 3.842 14.586 2.668 1.00 0.00 C ATOM 302 CG ARG A 24 3.516 15.854 3.440 1.00 0.00 C ATOM 303 CD ARG A 24 4.291 17.048 2.903 1.00 0.00 C ATOM 304 NE ARG A 24 3.567 17.736 1.838 1.00 0.00 N ATOM 305 CZ ARG A 24 3.921 18.922 1.356 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.985 19.548 1.841 1.00 0.00 N ATOM 307 NH2 ARG A 24 3.212 19.484 0.386 1.00 0.00 N ATOM 0 H ARG A 24 1.281 13.719 2.557 1.00 0.00 H new ATOM 0 HA ARG A 24 3.114 15.158 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.754 13.730 3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.880 14.628 2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.447 16.055 3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.752 15.710 4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.490 17.746 3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.258 16.713 2.527 1.00 0.00 H new ATOM 0 HE ARG A 24 2.744 17.281 1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.534 19.119 2.586 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.255 20.459 1.469 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.394 19.005 0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.485 20.395 0.017 1.00 0.00 H new ATOM 321 N LYS A 25 4.379 13.009 0.041 1.00 0.00 N ATOM 322 CA LYS A 25 4.817 11.798 -0.643 1.00 0.00 C ATOM 323 C LYS A 25 5.072 10.672 0.354 1.00 0.00 C ATOM 324 O LYS A 25 4.401 9.640 0.324 1.00 0.00 O ATOM 325 CB LYS A 25 6.086 12.075 -1.452 1.00 0.00 C ATOM 326 CG LYS A 25 5.830 12.823 -2.749 1.00 0.00 C ATOM 327 CD LYS A 25 5.325 11.892 -3.839 1.00 0.00 C ATOM 328 CE LYS A 25 5.736 12.377 -5.220 1.00 0.00 C ATOM 329 NZ LYS A 25 5.159 13.714 -5.534 1.00 0.00 N ATOM 0 H LYS A 25 4.980 13.819 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 25 4.023 11.486 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.778 12.653 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.576 11.128 -1.679 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.099 13.613 -2.576 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.750 13.306 -3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.717 10.889 -3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.239 11.822 -3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.823 12.428 -5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.410 11.656 -5.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.600 13.654 -6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.546 14.020 -4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.928 14.403 -5.661 1.00 0.00 H new ATOM 343 N SER A 26 6.045 10.877 1.235 1.00 0.00 N ATOM 344 CA SER A 26 6.389 9.878 2.240 1.00 0.00 C ATOM 345 C SER A 26 5.139 9.175 2.759 1.00 0.00 C ATOM 346 O SER A 26 5.021 7.953 2.680 1.00 0.00 O ATOM 347 CB SER A 26 7.142 10.530 3.402 1.00 0.00 C ATOM 348 OG SER A 26 7.968 9.590 4.066 1.00 0.00 O ATOM 0 H SER A 26 6.609 11.726 1.274 1.00 0.00 H new ATOM 0 HA SER A 26 7.033 9.135 1.771 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.751 11.354 3.029 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.429 10.955 4.108 1.00 0.00 H new ATOM 0 HG SER A 26 8.439 10.032 4.803 1.00 0.00 H new ATOM 354 N GLY A 27 4.206 9.959 3.292 1.00 0.00 N ATOM 355 CA GLY A 27 2.975 9.396 3.817 1.00 0.00 C ATOM 356 C GLY A 27 2.466 8.236 2.984 1.00 0.00 C ATOM 357 O GLY A 27 2.024 7.221 3.524 1.00 0.00 O ATOM 0 H GLY A 27 4.281 10.973 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.141 9.059 4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.212 10.173 3.857 1.00 0.00 H new ATOM 361 N LEU A 28 2.527 8.386 1.666 1.00 0.00 N ATOM 362 CA LEU A 28 2.066 7.343 0.756 1.00 0.00 C ATOM 363 C LEU A 28 3.152 6.294 0.536 1.00 0.00 C ATOM 364 O LEU A 28 2.879 5.093 0.534 1.00 0.00 O ATOM 365 CB LEU A 28 1.653 7.954 -0.585 1.00 0.00 C ATOM 366 CG LEU A 28 1.375 6.964 -1.716 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.121 6.156 -1.423 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.242 7.696 -3.044 1.00 0.00 C ATOM 0 H LEU A 28 2.891 9.219 1.203 1.00 0.00 H new ATOM 0 HA LEU A 28 1.202 6.856 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.758 8.555 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.441 8.634 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 28 2.217 6.276 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.060 5.457 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.254 5.602 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.731 6.829 -1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.044 6.976 -3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.419 8.408 -2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.168 8.229 -3.260 1.00 0.00 H new ATOM 380 N HIS A 29 4.385 6.756 0.352 1.00 0.00 N ATOM 381 CA HIS A 29 5.513 5.857 0.135 1.00 0.00 C ATOM 382 C HIS A 29 5.593 4.807 1.239 1.00 0.00 C ATOM 383 O HIS A 29 5.569 3.606 0.970 1.00 0.00 O ATOM 384 CB HIS A 29 6.819 6.649 0.073 1.00 0.00 C ATOM 385 CG HIS A 29 6.984 7.435 -1.191 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.208 7.870 -1.653 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.070 7.863 -2.093 1.00 0.00 C ATOM 388 CE1 HIS A 29 8.040 8.533 -2.783 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.751 8.543 -3.072 1.00 0.00 N ATOM 0 H HIS A 29 4.628 7.747 0.349 1.00 0.00 H new ATOM 0 HA HIS A 29 5.360 5.347 -0.816 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.862 7.330 0.923 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.657 5.960 0.174 1.00 0.00 H new ATOM 0 HD1 HIS A 29 9.104 7.705 -1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.003 7.700 -2.050 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.823 8.989 -3.371 1.00 0.00 H new ATOM 397 N ILE A 30 5.687 5.269 2.482 1.00 0.00 N ATOM 398 CA ILE A 30 5.770 4.370 3.626 1.00 0.00 C ATOM 399 C ILE A 30 4.529 3.489 3.723 1.00 0.00 C ATOM 400 O ILE A 30 4.630 2.270 3.873 1.00 0.00 O ATOM 401 CB ILE A 30 5.937 5.149 4.944 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.204 6.006 4.898 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.982 4.191 6.124 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.162 7.197 5.829 1.00 0.00 C ATOM 0 H ILE A 30 5.708 6.260 2.722 1.00 0.00 H new ATOM 0 HA ILE A 30 6.648 3.742 3.471 1.00 0.00 H new ATOM 0 HB ILE A 30 5.079 5.809 5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.062 5.385 5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.358 6.358 3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.100 4.757 7.048 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.054 3.620 6.165 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.824 3.508 6.006 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.092 7.759 5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.324 7.840 5.560 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.039 6.852 6.856 1.00 0.00 H new ATOM 416 N HIS A 31 3.359 4.112 3.635 1.00 0.00 N ATOM 417 CA HIS A 31 2.097 3.384 3.711 1.00 0.00 C ATOM 418 C HIS A 31 2.081 2.221 2.723 1.00 0.00 C ATOM 419 O HIS A 31 1.925 1.065 3.115 1.00 0.00 O ATOM 420 CB HIS A 31 0.924 4.324 3.430 1.00 0.00 C ATOM 421 CG HIS A 31 -0.383 3.614 3.252 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.937 2.804 4.220 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.246 3.597 2.210 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.085 2.319 3.781 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.296 2.785 2.563 1.00 0.00 N ATOM 0 H HIS A 31 3.258 5.119 3.511 1.00 0.00 H new ATOM 0 HA HIS A 31 1.997 2.983 4.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.833 5.034 4.252 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.139 4.902 2.531 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.131 4.124 1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.740 1.655 4.325 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.106 2.576 1.980 1.00 0.00 H new ATOM 433 N GLN A 32 2.241 2.537 1.442 1.00 0.00 N ATOM 434 CA GLN A 32 2.243 1.518 0.399 1.00 0.00 C ATOM 435 C GLN A 32 3.074 0.310 0.820 1.00 0.00 C ATOM 436 O GLN A 32 2.811 -0.814 0.395 1.00 0.00 O ATOM 437 CB GLN A 32 2.788 2.096 -0.908 1.00 0.00 C ATOM 438 CG GLN A 32 1.741 2.829 -1.731 1.00 0.00 C ATOM 439 CD GLN A 32 2.044 2.803 -3.217 1.00 0.00 C ATOM 440 OE1 GLN A 32 3.044 3.361 -3.668 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.179 2.152 -3.986 1.00 0.00 N ATOM 0 H GLN A 32 2.371 3.490 1.102 1.00 0.00 H new ATOM 0 HA GLN A 32 1.215 1.192 0.243 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.604 2.781 -0.680 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.208 1.287 -1.506 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.765 2.378 -1.555 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.679 3.864 -1.395 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.363 1.704 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.331 2.100 -4.993 1.00 0.00 H new ATOM 450 N GLN A 33 4.079 0.552 1.657 1.00 0.00 N ATOM 451 CA GLN A 33 4.949 -0.517 2.133 1.00 0.00 C ATOM 452 C GLN A 33 4.331 -1.227 3.333 1.00 0.00 C ATOM 453 O GLN A 33 5.027 -1.570 4.289 1.00 0.00 O ATOM 454 CB GLN A 33 6.322 0.044 2.508 1.00 0.00 C ATOM 455 CG GLN A 33 7.091 0.611 1.326 1.00 0.00 C ATOM 456 CD GLN A 33 7.342 -0.421 0.244 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.636 -1.581 0.533 1.00 0.00 O ATOM 458 NE2 GLN A 33 7.229 -0.003 -1.011 1.00 0.00 N ATOM 0 H GLN A 33 4.310 1.477 2.019 1.00 0.00 H new ATOM 0 HA GLN A 33 5.068 -1.241 1.327 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.194 0.826 3.256 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.914 -0.746 2.971 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.535 1.447 0.903 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.045 1.006 1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.983 0.968 -1.205 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.388 -0.653 -1.781 1.00 0.00 H new ATOM 467 N SER A 34 3.021 -1.444 3.277 1.00 0.00 N ATOM 468 CA SER A 34 2.309 -2.109 4.362 1.00 0.00 C ATOM 469 C SER A 34 1.465 -3.264 3.830 1.00 0.00 C ATOM 470 O SER A 34 1.294 -4.283 4.500 1.00 0.00 O ATOM 471 CB SER A 34 1.418 -1.111 5.104 1.00 0.00 C ATOM 472 OG SER A 34 0.731 -1.737 6.173 1.00 0.00 O ATOM 0 H SER A 34 2.431 -1.169 2.492 1.00 0.00 H new ATOM 0 HA SER A 34 3.048 -2.510 5.056 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.026 -0.292 5.488 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.698 -0.676 4.411 1.00 0.00 H new ATOM 0 HG SER A 34 0.170 -1.078 6.632 1.00 0.00 H new ATOM 478 N HIS A 35 0.941 -3.096 2.620 1.00 0.00 N ATOM 479 CA HIS A 35 0.115 -4.124 1.996 1.00 0.00 C ATOM 480 C HIS A 35 0.982 -5.203 1.355 1.00 0.00 C ATOM 481 O HIS A 35 0.737 -5.620 0.222 1.00 0.00 O ATOM 482 CB HIS A 35 -0.805 -3.501 0.946 1.00 0.00 C ATOM 483 CG HIS A 35 -1.445 -2.223 1.392 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.161 -2.109 2.565 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.472 -0.998 0.817 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.603 -0.870 2.691 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.197 -0.175 1.643 1.00 0.00 N ATOM 0 H HIS A 35 1.073 -2.259 2.053 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.494 -4.587 2.773 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.232 -3.313 0.038 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.585 -4.217 0.688 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.009 -0.720 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.195 -0.490 3.511 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.391 0.812 1.475 1.00 0.00 H new