USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=11 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 176:sc= -0.892 USER MOD Set 1.2: A 18 CYS SG : rot -97:sc= 0.219 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.858 K(o=-1.3,f=-5.2) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.049 K(o=-1.3,f=-3.2) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.251 K(o=-1.3,f=-5.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0182 (180deg=-0.227) USER MOD Single : A 16 SER OG : rot -55:sc= 0.213 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 25 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00182) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.011) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.317 15.426 -2.860 1.00 0.00 N ATOM 125 CA PRO A 12 -2.540 15.193 -4.081 1.00 0.00 C ATOM 126 C PRO A 12 -2.032 13.759 -4.181 1.00 0.00 C ATOM 127 O PRO A 12 -1.688 13.286 -5.264 1.00 0.00 O ATOM 128 CB PRO A 12 -1.368 16.168 -3.946 1.00 0.00 C ATOM 129 CG PRO A 12 -1.221 16.384 -2.479 1.00 0.00 C ATOM 130 CD PRO A 12 -2.610 16.298 -1.907 1.00 0.00 C ATOM 0 HA PRO A 12 -3.138 15.345 -4.980 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.457 15.754 -4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.570 17.105 -4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.569 15.630 -2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.772 17.355 -2.270 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.606 15.875 -0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.078 17.280 -1.837 1.00 0.00 H new ATOM 138 N TYR A 13 -1.988 13.072 -3.045 1.00 0.00 N ATOM 139 CA TYR A 13 -1.520 11.691 -3.005 1.00 0.00 C ATOM 140 C TYR A 13 -2.605 10.764 -2.467 1.00 0.00 C ATOM 141 O TYR A 13 -3.380 11.139 -1.587 1.00 0.00 O ATOM 142 CB TYR A 13 -0.264 11.582 -2.138 1.00 0.00 C ATOM 143 CG TYR A 13 0.752 12.669 -2.405 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.617 12.587 -3.489 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.849 13.776 -1.572 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.548 13.577 -3.737 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.776 14.772 -1.812 1.00 0.00 C ATOM 148 CZ TYR A 13 2.624 14.668 -2.896 1.00 0.00 C ATOM 149 OH TYR A 13 3.549 15.656 -3.138 1.00 0.00 O ATOM 0 H TYR A 13 -2.270 13.448 -2.140 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.279 11.385 -4.023 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.554 11.617 -1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.202 10.611 -2.308 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.561 11.734 -4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.188 13.860 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.213 13.497 -4.585 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.837 15.627 -1.155 1.00 0.00 H new ATOM 0 HH TYR A 13 3.470 16.353 -2.453 1.00 0.00 H new ATOM 159 N LYS A 14 -2.654 9.549 -3.003 1.00 0.00 N ATOM 160 CA LYS A 14 -3.642 8.564 -2.579 1.00 0.00 C ATOM 161 C LYS A 14 -3.129 7.146 -2.807 1.00 0.00 C ATOM 162 O LYS A 14 -2.418 6.880 -3.777 1.00 0.00 O ATOM 163 CB LYS A 14 -4.956 8.771 -3.335 1.00 0.00 C ATOM 164 CG LYS A 14 -6.028 7.754 -2.981 1.00 0.00 C ATOM 165 CD LYS A 14 -7.415 8.257 -3.344 1.00 0.00 C ATOM 166 CE LYS A 14 -8.402 7.109 -3.496 1.00 0.00 C ATOM 167 NZ LYS A 14 -8.131 6.302 -4.718 1.00 0.00 N ATOM 0 H LYS A 14 -2.020 9.223 -3.733 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.819 8.700 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.333 9.772 -3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.761 8.723 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.831 6.819 -3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.987 7.537 -1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.768 8.942 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.366 8.822 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.349 6.466 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.416 7.506 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.978 5.751 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.888 6.936 -5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.338 5.654 -4.537 1.00 0.00 H new ATOM 181 N CYS A 15 -3.496 6.237 -1.909 1.00 0.00 N ATOM 182 CA CYS A 15 -3.074 4.845 -2.013 1.00 0.00 C ATOM 183 C CYS A 15 -3.984 4.071 -2.961 1.00 0.00 C ATOM 184 O CYS A 15 -5.162 3.858 -2.672 1.00 0.00 O ATOM 185 CB CYS A 15 -3.077 4.186 -0.633 1.00 0.00 C ATOM 186 SG CYS A 15 -2.839 2.380 -0.671 1.00 0.00 S ATOM 0 H CYS A 15 -4.085 6.440 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.061 4.827 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.289 4.633 -0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.023 4.407 -0.139 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.772 1.926 0.545 1.00 0.00 H new ATOM 191 N SER A 16 -3.430 3.651 -4.094 1.00 0.00 N ATOM 192 CA SER A 16 -4.192 2.903 -5.087 1.00 0.00 C ATOM 193 C SER A 16 -4.277 1.427 -4.708 1.00 0.00 C ATOM 194 O SER A 16 -4.134 0.548 -5.557 1.00 0.00 O ATOM 195 CB SER A 16 -3.553 3.050 -6.469 1.00 0.00 C ATOM 196 OG SER A 16 -4.423 2.582 -7.485 1.00 0.00 O ATOM 0 H SER A 16 -2.456 3.816 -4.347 1.00 0.00 H new ATOM 0 HA SER A 16 -5.202 3.312 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.307 4.096 -6.650 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.617 2.492 -6.502 1.00 0.00 H new ATOM 0 HG SER A 16 -4.686 1.658 -7.291 1.00 0.00 H new ATOM 202 N ASP A 17 -4.510 1.165 -3.426 1.00 0.00 N ATOM 203 CA ASP A 17 -4.615 -0.204 -2.933 1.00 0.00 C ATOM 204 C ASP A 17 -5.882 -0.387 -2.104 1.00 0.00 C ATOM 205 O ASP A 17 -6.701 -1.262 -2.388 1.00 0.00 O ATOM 206 CB ASP A 17 -3.386 -0.562 -2.095 1.00 0.00 C ATOM 207 CG ASP A 17 -3.149 -2.058 -2.026 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.693 -2.703 -1.105 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.420 -2.583 -2.893 1.00 0.00 O ATOM 0 H ASP A 17 -4.630 1.882 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.666 -0.871 -3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.507 -0.077 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.511 -0.170 -1.086 1.00 0.00 H new ATOM 214 N CYS A 18 -6.037 0.443 -1.078 1.00 0.00 N ATOM 215 CA CYS A 18 -7.203 0.372 -0.206 1.00 0.00 C ATOM 216 C CYS A 18 -8.069 1.621 -0.353 1.00 0.00 C ATOM 217 O CYS A 18 -9.291 1.532 -0.462 1.00 0.00 O ATOM 218 CB CYS A 18 -6.767 0.210 1.251 1.00 0.00 C ATOM 219 SG CYS A 18 -5.566 1.459 1.812 1.00 0.00 S ATOM 0 H CYS A 18 -5.369 1.173 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.794 -0.496 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.649 0.257 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.332 -0.781 1.381 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.363 0.973 1.729 1.00 0.00 H new ATOM 224 N GLY A 19 -7.424 2.784 -0.356 1.00 0.00 N ATOM 225 CA GLY A 19 -8.150 4.033 -0.490 1.00 0.00 C ATOM 226 C GLY A 19 -7.822 5.016 0.616 1.00 0.00 C ATOM 227 O GLY A 19 -8.720 5.562 1.258 1.00 0.00 O ATOM 0 H GLY A 19 -6.413 2.883 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.916 4.484 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.221 3.830 -0.485 1.00 0.00 H new ATOM 231 N LYS A 20 -6.533 5.242 0.842 1.00 0.00 N ATOM 232 CA LYS A 20 -6.087 6.165 1.879 1.00 0.00 C ATOM 233 C LYS A 20 -5.376 7.368 1.268 1.00 0.00 C ATOM 234 O LYS A 20 -4.409 7.216 0.522 1.00 0.00 O ATOM 235 CB LYS A 20 -5.153 5.451 2.859 1.00 0.00 C ATOM 236 CG LYS A 20 -4.751 6.306 4.048 1.00 0.00 C ATOM 237 CD LYS A 20 -4.207 5.459 5.186 1.00 0.00 C ATOM 238 CE LYS A 20 -5.318 5.001 6.120 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.789 4.573 7.444 1.00 0.00 N ATOM 0 H LYS A 20 -5.777 4.798 0.320 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.966 6.520 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.642 4.547 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.255 5.136 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.996 7.029 3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.613 6.875 4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.690 4.590 4.779 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.471 6.033 5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.032 5.812 6.260 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.860 4.174 5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.577 4.269 8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.126 3.782 7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.293 5.369 7.894 1.00 0.00 H new ATOM 253 N ALA A 21 -5.861 8.562 1.590 1.00 0.00 N ATOM 254 CA ALA A 21 -5.269 9.791 1.075 1.00 0.00 C ATOM 255 C ALA A 21 -4.274 10.379 2.068 1.00 0.00 C ATOM 256 O ALA A 21 -4.489 10.332 3.280 1.00 0.00 O ATOM 257 CB ALA A 21 -6.356 10.805 0.751 1.00 0.00 C ATOM 0 H ALA A 21 -6.662 8.705 2.205 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.729 9.549 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.900 11.718 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.027 10.391 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.921 11.034 1.655 1.00 0.00 H new ATOM 263 N PHE A 22 -3.183 10.933 1.549 1.00 0.00 N ATOM 264 CA PHE A 22 -2.152 11.529 2.391 1.00 0.00 C ATOM 265 C PHE A 22 -1.835 12.951 1.938 1.00 0.00 C ATOM 266 O PHE A 22 -2.269 13.387 0.871 1.00 0.00 O ATOM 267 CB PHE A 22 -0.882 10.676 2.360 1.00 0.00 C ATOM 268 CG PHE A 22 -1.133 9.218 2.618 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.669 8.408 1.630 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.833 8.657 3.849 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.900 7.066 1.863 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.061 7.315 4.088 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.597 6.519 3.094 1.00 0.00 C ATOM 0 H PHE A 22 -2.990 10.982 0.549 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.530 11.568 3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.403 10.787 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.182 11.053 3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.909 8.831 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.416 9.275 4.630 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.317 6.446 1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.820 6.889 5.051 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.779 5.471 3.280 1.00 0.00 H new ATOM 283 N THR A 23 -1.075 13.671 2.757 1.00 0.00 N ATOM 284 CA THR A 23 -0.700 15.044 2.443 1.00 0.00 C ATOM 285 C THR A 23 0.690 15.106 1.819 1.00 0.00 C ATOM 286 O THR A 23 0.910 15.819 0.840 1.00 0.00 O ATOM 287 CB THR A 23 -0.726 15.935 3.699 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.031 15.912 4.288 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.344 17.367 3.355 1.00 0.00 C ATOM 0 H THR A 23 -0.707 13.326 3.643 1.00 0.00 H new ATOM 0 HA THR A 23 -1.434 15.416 1.727 1.00 0.00 H new ATOM 0 HB THR A 23 0.001 15.544 4.411 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.039 16.479 5.087 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.369 17.977 4.258 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.661 17.384 2.934 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.050 17.767 2.627 1.00 0.00 H new ATOM 297 N ARG A 24 1.624 14.353 2.391 1.00 0.00 N ATOM 298 CA ARG A 24 2.993 14.323 1.890 1.00 0.00 C ATOM 299 C ARG A 24 3.237 13.073 1.050 1.00 0.00 C ATOM 300 O ARG A 24 2.724 11.997 1.355 1.00 0.00 O ATOM 301 CB ARG A 24 3.985 14.370 3.054 1.00 0.00 C ATOM 302 CG ARG A 24 3.825 15.594 3.942 1.00 0.00 C ATOM 303 CD ARG A 24 4.671 15.483 5.200 1.00 0.00 C ATOM 304 NE ARG A 24 6.023 15.995 4.998 1.00 0.00 N ATOM 305 CZ ARG A 24 6.323 17.289 4.970 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.370 18.197 5.132 1.00 0.00 N ATOM 307 NH2 ARG A 24 7.577 17.678 4.781 1.00 0.00 N ATOM 0 H ARG A 24 1.458 13.756 3.201 1.00 0.00 H new ATOM 0 HA ARG A 24 3.142 15.199 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.863 13.473 3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.000 14.350 2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.111 16.487 3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.777 15.711 4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.192 16.035 6.009 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.721 14.440 5.512 1.00 0.00 H new ATOM 0 HE ARG A 24 6.779 15.322 4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.405 17.902 5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.603 19.190 5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.313 16.983 4.657 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.805 18.672 4.760 1.00 0.00 H new ATOM 321 N LYS A 25 4.024 13.224 -0.010 1.00 0.00 N ATOM 322 CA LYS A 25 4.338 12.109 -0.896 1.00 0.00 C ATOM 323 C LYS A 25 4.773 10.885 -0.096 1.00 0.00 C ATOM 324 O LYS A 25 4.312 9.772 -0.347 1.00 0.00 O ATOM 325 CB LYS A 25 5.440 12.507 -1.879 1.00 0.00 C ATOM 326 CG LYS A 25 5.438 11.688 -3.159 1.00 0.00 C ATOM 327 CD LYS A 25 5.996 12.481 -4.329 1.00 0.00 C ATOM 328 CE LYS A 25 5.931 11.685 -5.623 1.00 0.00 C ATOM 329 NZ LYS A 25 4.545 11.615 -6.163 1.00 0.00 N ATOM 0 H LYS A 25 4.456 14.109 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 25 3.437 11.855 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.326 13.561 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.408 12.399 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.031 10.785 -3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.421 11.369 -3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.434 13.408 -4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.030 12.758 -4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.587 12.143 -6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.304 10.676 -5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.546 11.079 -7.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.927 11.140 -5.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.192 12.577 -6.339 1.00 0.00 H new ATOM 343 N SER A 26 5.661 11.099 0.869 1.00 0.00 N ATOM 344 CA SER A 26 6.159 10.013 1.705 1.00 0.00 C ATOM 345 C SER A 26 5.012 9.311 2.425 1.00 0.00 C ATOM 346 O SER A 26 4.881 8.089 2.363 1.00 0.00 O ATOM 347 CB SER A 26 7.166 10.547 2.725 1.00 0.00 C ATOM 348 OG SER A 26 8.311 11.079 2.082 1.00 0.00 O ATOM 0 H SER A 26 6.051 12.015 1.092 1.00 0.00 H new ATOM 0 HA SER A 26 6.656 9.289 1.059 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.696 11.319 3.335 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.464 9.745 3.400 1.00 0.00 H new ATOM 0 HG SER A 26 8.938 11.415 2.756 1.00 0.00 H new ATOM 354 N GLY A 27 4.183 10.094 3.108 1.00 0.00 N ATOM 355 CA GLY A 27 3.057 9.531 3.830 1.00 0.00 C ATOM 356 C GLY A 27 2.442 8.346 3.113 1.00 0.00 C ATOM 357 O GLY A 27 2.032 7.372 3.746 1.00 0.00 O ATOM 0 H GLY A 27 4.271 11.108 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.384 9.221 4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.298 10.301 3.970 1.00 0.00 H new ATOM 361 N LEU A 28 2.374 8.428 1.789 1.00 0.00 N ATOM 362 CA LEU A 28 1.803 7.354 0.984 1.00 0.00 C ATOM 363 C LEU A 28 2.832 6.258 0.729 1.00 0.00 C ATOM 364 O LEU A 28 2.579 5.081 0.989 1.00 0.00 O ATOM 365 CB LEU A 28 1.288 7.906 -0.347 1.00 0.00 C ATOM 366 CG LEU A 28 1.056 6.878 -1.455 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.137 5.995 -1.123 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.851 7.574 -2.793 1.00 0.00 C ATOM 0 H LEU A 28 2.707 9.227 1.250 1.00 0.00 H new ATOM 0 HA LEU A 28 0.970 6.922 1.538 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.350 8.429 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.000 8.647 -0.710 1.00 0.00 H new ATOM 0 HG LEU A 28 1.940 6.245 -1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.287 5.270 -1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.049 5.469 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.030 6.612 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.687 6.827 -3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.017 8.231 -2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.735 8.163 -3.036 1.00 0.00 H new ATOM 380 N HIS A 29 3.995 6.652 0.219 1.00 0.00 N ATOM 381 CA HIS A 29 5.064 5.703 -0.069 1.00 0.00 C ATOM 382 C HIS A 29 5.241 4.718 1.082 1.00 0.00 C ATOM 383 O HIS A 29 5.223 3.503 0.880 1.00 0.00 O ATOM 384 CB HIS A 29 6.377 6.444 -0.326 1.00 0.00 C ATOM 385 CG HIS A 29 7.294 5.729 -1.270 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.651 5.610 -1.056 1.00 0.00 N ATOM 387 CD2 HIS A 29 7.041 5.090 -2.436 1.00 0.00 C ATOM 388 CE1 HIS A 29 9.193 4.932 -2.051 1.00 0.00 C ATOM 389 NE2 HIS A 29 8.238 4.604 -2.902 1.00 0.00 N ATOM 0 H HIS A 29 4.221 7.622 -0.003 1.00 0.00 H new ATOM 0 HA HIS A 29 4.789 5.145 -0.964 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.154 7.432 -0.728 1.00 0.00 H new ATOM 0 HB3 HIS A 29 6.891 6.594 0.623 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.077 4.982 -2.911 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.240 4.687 -2.152 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.368 4.076 -3.765 1.00 0.00 H new ATOM 397 N ILE A 30 5.411 5.248 2.289 1.00 0.00 N ATOM 398 CA ILE A 30 5.590 4.415 3.471 1.00 0.00 C ATOM 399 C ILE A 30 4.388 3.501 3.687 1.00 0.00 C ATOM 400 O ILE A 30 4.541 2.309 3.952 1.00 0.00 O ATOM 401 CB ILE A 30 5.804 5.269 4.734 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.054 6.139 4.582 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.919 4.379 5.963 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.194 7.189 5.662 1.00 0.00 C ATOM 0 H ILE A 30 5.428 6.251 2.473 1.00 0.00 H new ATOM 0 HA ILE A 30 6.479 3.808 3.297 1.00 0.00 H new ATOM 0 HB ILE A 30 4.941 5.923 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.936 5.499 4.593 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.029 6.631 3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.070 4.998 6.848 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.004 3.798 6.078 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.766 3.703 5.845 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.102 7.768 5.491 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.330 7.853 5.638 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.252 6.703 6.636 1.00 0.00 H new ATOM 416 N HIS A 31 3.192 4.069 3.569 1.00 0.00 N ATOM 417 CA HIS A 31 1.962 3.305 3.749 1.00 0.00 C ATOM 418 C HIS A 31 1.944 2.082 2.837 1.00 0.00 C ATOM 419 O HIS A 31 1.673 0.968 3.284 1.00 0.00 O ATOM 420 CB HIS A 31 0.744 4.184 3.466 1.00 0.00 C ATOM 421 CG HIS A 31 -0.529 3.411 3.310 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.153 2.769 4.358 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.298 3.182 2.219 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.248 2.175 3.919 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.360 2.411 2.625 1.00 0.00 N ATOM 0 H HIS A 31 3.048 5.055 3.350 1.00 0.00 H new ATOM 0 HA HIS A 31 1.923 2.966 4.784 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.627 4.901 4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.924 4.759 2.558 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.821 2.755 5.322 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.111 3.539 1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.935 1.595 4.517 1.00 0.00 H new ATOM 433 N GLN A 32 2.235 2.298 1.559 1.00 0.00 N ATOM 434 CA GLN A 32 2.251 1.213 0.585 1.00 0.00 C ATOM 435 C GLN A 32 3.063 0.030 1.101 1.00 0.00 C ATOM 436 O GLN A 32 2.631 -1.118 1.007 1.00 0.00 O ATOM 437 CB GLN A 32 2.828 1.702 -0.745 1.00 0.00 C ATOM 438 CG GLN A 32 1.820 2.440 -1.611 1.00 0.00 C ATOM 439 CD GLN A 32 0.810 1.509 -2.253 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.895 0.289 -2.111 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.153 2.081 -2.965 1.00 0.00 N ATOM 0 H GLN A 32 2.463 3.214 1.173 1.00 0.00 H new ATOM 0 HA GLN A 32 1.224 0.884 0.428 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.673 2.360 -0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.214 0.847 -1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.295 3.176 -1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.349 2.989 -2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.185 3.096 -3.056 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.861 1.505 -3.421 1.00 0.00 H new ATOM 450 N GLN A 33 4.240 0.319 1.646 1.00 0.00 N ATOM 451 CA GLN A 33 5.113 -0.722 2.176 1.00 0.00 C ATOM 452 C GLN A 33 4.305 -1.789 2.907 1.00 0.00 C ATOM 453 O GLN A 33 4.485 -2.985 2.676 1.00 0.00 O ATOM 454 CB GLN A 33 6.151 -0.115 3.121 1.00 0.00 C ATOM 455 CG GLN A 33 7.063 0.901 2.452 1.00 0.00 C ATOM 456 CD GLN A 33 8.289 1.221 3.283 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.209 1.945 4.275 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.434 0.681 2.881 1.00 0.00 N ATOM 0 H GLN A 33 4.611 1.265 1.732 1.00 0.00 H new ATOM 0 HA GLN A 33 5.627 -1.192 1.337 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.636 0.364 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.760 -0.916 3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.377 0.518 1.481 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.504 1.819 2.267 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.454 0.087 2.052 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.293 0.861 3.401 1.00 0.00 H new ATOM 467 N SER A 34 3.414 -1.349 3.789 1.00 0.00 N ATOM 468 CA SER A 34 2.581 -2.266 4.557 1.00 0.00 C ATOM 469 C SER A 34 1.891 -3.272 3.640 1.00 0.00 C ATOM 470 O SER A 34 1.919 -4.478 3.889 1.00 0.00 O ATOM 471 CB SER A 34 1.534 -1.490 5.359 1.00 0.00 C ATOM 472 OG SER A 34 1.044 -2.262 6.441 1.00 0.00 O ATOM 0 H SER A 34 3.250 -0.362 3.990 1.00 0.00 H new ATOM 0 HA SER A 34 3.226 -2.811 5.246 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.972 -0.566 5.737 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.708 -1.207 4.707 1.00 0.00 H new ATOM 0 HG SER A 34 0.378 -1.743 6.938 1.00 0.00 H new ATOM 478 N HIS A 35 1.273 -2.767 2.577 1.00 0.00 N ATOM 479 CA HIS A 35 0.577 -3.620 1.621 1.00 0.00 C ATOM 480 C HIS A 35 1.529 -4.647 1.015 1.00 0.00 C ATOM 481 O HIS A 35 1.220 -5.838 0.957 1.00 0.00 O ATOM 482 CB HIS A 35 -0.052 -2.774 0.513 1.00 0.00 C ATOM 483 CG HIS A 35 -1.218 -1.955 0.974 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.239 -2.467 1.747 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.521 -0.652 0.768 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.120 -1.515 1.995 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.708 -0.403 1.412 1.00 0.00 N ATOM 0 H HIS A 35 1.240 -1.772 2.356 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.212 -4.152 2.154 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.707 -2.110 0.099 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.376 -3.430 -0.295 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.304 -3.430 2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.938 0.059 0.202 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.024 -1.626 2.576 1.00 0.00 H new