USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 -175:sc= -2.05 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 1.12 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.889 K(o=-1.8,f=-7.2!) 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 ASN : amide:sc= -0.733 K(o=-0.73,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0922 K(o=-0.092,f=-1.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.169 K(o=-0.17,f=-1.8!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.574 K(o=-0.57,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= -0.505 X(o=-0.5,f=-0.017) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.217 -5.619 -0.002 1.00 0.00 N ATOM 149 CA TYR A 13 -10.085 -4.953 -0.636 1.00 0.00 C ATOM 150 C TYR A 13 -8.769 -5.606 -0.225 1.00 0.00 C ATOM 151 O TYR A 13 -8.238 -5.336 0.852 1.00 0.00 O ATOM 152 CB TYR A 13 -10.068 -3.468 -0.268 1.00 0.00 C ATOM 153 CG TYR A 13 -11.430 -2.814 -0.328 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.267 -3.006 -1.420 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.879 -2.004 0.708 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.512 -2.409 -1.479 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.123 -1.404 0.657 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.935 -1.609 -0.438 1.00 0.00 C ATOM 159 OH TYR A 13 -15.174 -1.014 -0.493 1.00 0.00 O ATOM 0 HA TYR A 13 -10.197 -5.051 -1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.665 -3.356 0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.392 -2.943 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.939 -3.632 -2.237 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.245 -1.841 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.150 -2.568 -2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.457 -0.778 1.471 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.319 -0.485 0.319 1.00 0.00 H new ATOM 169 N LYS A 14 -8.247 -6.467 -1.092 1.00 0.00 N ATOM 170 CA LYS A 14 -6.992 -7.158 -0.823 1.00 0.00 C ATOM 171 C LYS A 14 -5.804 -6.345 -1.326 1.00 0.00 C ATOM 172 O LYS A 14 -5.770 -5.927 -2.484 1.00 0.00 O ATOM 173 CB LYS A 14 -6.995 -8.539 -1.484 1.00 0.00 C ATOM 174 CG LYS A 14 -5.844 -9.426 -1.044 1.00 0.00 C ATOM 175 CD LYS A 14 -5.538 -10.497 -2.077 1.00 0.00 C ATOM 176 CE LYS A 14 -4.425 -11.422 -1.609 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.956 -12.591 -0.855 1.00 0.00 N ATOM 0 H LYS A 14 -8.674 -6.703 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.896 -7.278 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.936 -9.040 -1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.954 -8.415 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.956 -8.816 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.090 -9.897 -0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.437 -11.080 -2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.250 -10.026 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.858 -11.773 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.733 -10.866 -0.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.167 -13.197 -0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.476 -12.257 -0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.597 -13.136 -1.466 1.00 0.00 H new ATOM 191 N CYS A 15 -4.830 -6.124 -0.449 1.00 0.00 N ATOM 192 CA CYS A 15 -3.639 -5.361 -0.803 1.00 0.00 C ATOM 193 C CYS A 15 -2.766 -6.141 -1.783 1.00 0.00 C ATOM 194 O CYS A 15 -1.924 -6.941 -1.378 1.00 0.00 O ATOM 195 CB CYS A 15 -2.835 -5.018 0.452 1.00 0.00 C ATOM 196 SG CYS A 15 -1.470 -3.847 0.164 1.00 0.00 S ATOM 0 H CYS A 15 -4.842 -6.463 0.513 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.959 -4.437 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.509 -4.597 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.428 -5.938 0.872 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.786 -3.700 1.260 1.00 0.00 H new ATOM 201 N ASN A 16 -2.974 -5.900 -3.073 1.00 0.00 N ATOM 202 CA ASN A 16 -2.206 -6.579 -4.111 1.00 0.00 C ATOM 203 C ASN A 16 -0.708 -6.458 -3.846 1.00 0.00 C ATOM 204 O ASN A 16 0.090 -7.228 -4.380 1.00 0.00 O ATOM 205 CB ASN A 16 -2.541 -5.997 -5.485 1.00 0.00 C ATOM 206 CG ASN A 16 -2.837 -4.511 -5.428 1.00 0.00 C ATOM 207 OD1 ASN A 16 -2.119 -3.748 -4.781 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.899 -4.093 -6.106 1.00 0.00 N ATOM 0 H ASN A 16 -3.668 -5.240 -3.425 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.475 -7.635 -4.096 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.707 -6.172 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.403 -6.521 -5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.148 -3.104 -6.104 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.466 -4.761 -6.629 1.00 0.00 H new ATOM 215 N GLU A 17 -0.336 -5.487 -3.018 1.00 0.00 N ATOM 216 CA GLU A 17 1.066 -5.266 -2.683 1.00 0.00 C ATOM 217 C GLU A 17 1.603 -6.398 -1.812 1.00 0.00 C ATOM 218 O GLU A 17 2.534 -7.106 -2.198 1.00 0.00 O ATOM 219 CB GLU A 17 1.236 -3.928 -1.961 1.00 0.00 C ATOM 220 CG GLU A 17 0.492 -2.780 -2.623 1.00 0.00 C ATOM 221 CD GLU A 17 0.966 -2.517 -4.039 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.187 -2.342 -4.234 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.115 -2.488 -4.953 1.00 0.00 O ATOM 0 H GLU A 17 -0.985 -4.842 -2.567 1.00 0.00 H new ATOM 0 HA GLU A 17 1.636 -5.245 -3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.886 -4.032 -0.934 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.297 -3.683 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.575 -3.003 -2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.621 -1.877 -2.027 1.00 0.00 H new ATOM 230 N CYS A 18 1.009 -6.564 -0.635 1.00 0.00 N ATOM 231 CA CYS A 18 1.426 -7.608 0.292 1.00 0.00 C ATOM 232 C CYS A 18 0.439 -8.771 0.282 1.00 0.00 C ATOM 233 O CYS A 18 0.835 -9.936 0.283 1.00 0.00 O ATOM 234 CB CYS A 18 1.550 -7.042 1.709 1.00 0.00 C ATOM 235 SG CYS A 18 0.022 -6.276 2.338 1.00 0.00 S ATOM 0 H CYS A 18 0.236 -5.988 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 18 2.399 -7.978 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.847 -7.844 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.349 -6.300 1.724 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.502 -5.529 1.412 1.00 0.00 H new ATOM 240 N GLY A 19 -0.851 -8.446 0.271 1.00 0.00 N ATOM 241 CA GLY A 19 -1.875 -9.474 0.260 1.00 0.00 C ATOM 242 C GLY A 19 -2.816 -9.367 1.444 1.00 0.00 C ATOM 243 O GLY A 19 -3.599 -10.280 1.709 1.00 0.00 O ATOM 0 H GLY A 19 -1.204 -7.489 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.449 -9.401 -0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.401 -10.455 0.264 1.00 0.00 H new ATOM 247 N LYS A 20 -2.740 -8.250 2.159 1.00 0.00 N ATOM 248 CA LYS A 20 -3.591 -8.026 3.322 1.00 0.00 C ATOM 249 C LYS A 20 -5.030 -7.751 2.898 1.00 0.00 C ATOM 250 O LYS A 20 -5.362 -7.813 1.714 1.00 0.00 O ATOM 251 CB LYS A 20 -3.060 -6.854 4.150 1.00 0.00 C ATOM 252 CG LYS A 20 -2.050 -7.266 5.208 1.00 0.00 C ATOM 253 CD LYS A 20 -2.729 -7.599 6.526 1.00 0.00 C ATOM 254 CE LYS A 20 -2.987 -6.348 7.352 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.516 -6.675 8.705 1.00 0.00 N ATOM 0 H LYS A 20 -2.097 -7.485 1.954 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.576 -8.930 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.598 -6.128 3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.898 -6.353 4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.488 -8.132 4.858 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.332 -6.460 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.673 -8.109 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.105 -8.289 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.061 -5.781 7.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.698 -5.708 6.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.679 -5.796 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.413 -7.194 8.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.827 -7.264 9.214 1.00 0.00 H new ATOM 269 N VAL A 21 -5.881 -7.445 3.872 1.00 0.00 N ATOM 270 CA VAL A 21 -7.285 -7.157 3.599 1.00 0.00 C ATOM 271 C VAL A 21 -7.848 -6.164 4.608 1.00 0.00 C ATOM 272 O VAL A 21 -7.396 -6.099 5.751 1.00 0.00 O ATOM 273 CB VAL A 21 -8.136 -8.441 3.627 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.137 -9.111 2.262 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.627 -9.394 4.698 1.00 0.00 C ATOM 0 H VAL A 21 -5.623 -7.390 4.857 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.331 -6.721 2.601 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.163 -8.170 3.872 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.743 -10.016 2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.553 -8.428 1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.116 -9.370 1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.240 -10.296 4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.592 -9.660 4.486 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.685 -8.910 5.673 1.00 0.00 H new ATOM 285 N PHE A 22 -8.840 -5.391 4.179 1.00 0.00 N ATOM 286 CA PHE A 22 -9.467 -4.399 5.045 1.00 0.00 C ATOM 287 C PHE A 22 -10.953 -4.262 4.728 1.00 0.00 C ATOM 288 O PHE A 22 -11.364 -4.359 3.572 1.00 0.00 O ATOM 289 CB PHE A 22 -8.773 -3.044 4.889 1.00 0.00 C ATOM 290 CG PHE A 22 -7.275 -3.126 4.959 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.551 -3.702 3.927 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.591 -2.626 6.055 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.173 -3.779 3.989 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.212 -2.700 6.122 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.502 -3.276 5.087 1.00 0.00 C ATOM 0 H PHE A 22 -9.227 -5.432 3.236 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.364 -4.736 6.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.061 -2.605 3.933 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.129 -2.371 5.669 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.070 -4.095 3.065 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.141 -2.173 6.866 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.620 -4.232 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.691 -2.308 6.983 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.425 -3.333 5.136 1.00 0.00 H new ATOM 305 N SER A 23 -11.754 -4.035 5.764 1.00 0.00 N ATOM 306 CA SER A 23 -13.196 -3.889 5.598 1.00 0.00 C ATOM 307 C SER A 23 -13.521 -2.710 4.687 1.00 0.00 C ATOM 308 O SER A 23 -14.348 -2.820 3.782 1.00 0.00 O ATOM 309 CB SER A 23 -13.870 -3.698 6.958 1.00 0.00 C ATOM 310 OG SER A 23 -13.890 -4.909 7.693 1.00 0.00 O ATOM 0 H SER A 23 -11.429 -3.948 6.727 1.00 0.00 H new ATOM 0 HA SER A 23 -13.578 -4.799 5.136 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.340 -2.933 7.526 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.889 -3.339 6.815 1.00 0.00 H new ATOM 0 HG SER A 23 -14.324 -4.759 8.559 1.00 0.00 H new ATOM 316 N ARG A 24 -12.863 -1.581 4.932 1.00 0.00 N ATOM 317 CA ARG A 24 -13.082 -0.380 4.135 1.00 0.00 C ATOM 318 C ARG A 24 -11.831 -0.021 3.338 1.00 0.00 C ATOM 319 O ARG A 24 -10.730 -0.467 3.658 1.00 0.00 O ATOM 320 CB ARG A 24 -13.479 0.790 5.036 1.00 0.00 C ATOM 321 CG ARG A 24 -14.629 0.471 5.978 1.00 0.00 C ATOM 322 CD ARG A 24 -15.967 0.507 5.256 1.00 0.00 C ATOM 323 NE ARG A 24 -17.090 0.544 6.188 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.358 0.407 5.816 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.662 0.225 4.539 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.326 0.452 6.724 1.00 0.00 N ATOM 0 H ARG A 24 -12.174 -1.473 5.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.893 -0.582 3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.613 1.095 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.756 1.640 4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.478 -0.515 6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.638 1.188 6.799 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.005 1.382 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.057 -0.370 4.615 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.890 0.683 7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.921 0.190 3.838 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.637 0.120 4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.096 0.592 7.708 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.299 0.347 6.438 1.00 0.00 H new ATOM 340 N ASN A 25 -12.010 0.787 2.298 1.00 0.00 N ATOM 341 CA ASN A 25 -10.896 1.205 1.455 1.00 0.00 C ATOM 342 C ASN A 25 -10.050 2.263 2.157 1.00 0.00 C ATOM 343 O ASN A 25 -8.821 2.230 2.095 1.00 0.00 O ATOM 344 CB ASN A 25 -11.415 1.752 0.123 1.00 0.00 C ATOM 345 CG ASN A 25 -10.292 2.110 -0.831 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.282 1.410 -0.910 1.00 0.00 O ATOM 347 ND2 ASN A 25 -10.464 3.205 -1.563 1.00 0.00 N ATOM 0 H ASN A 25 -12.915 1.165 2.019 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.270 0.333 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.062 1.010 -0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.026 2.635 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.743 3.496 -2.223 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.317 3.755 -1.465 1.00 0.00 H new ATOM 354 N SER A 26 -10.716 3.200 2.823 1.00 0.00 N ATOM 355 CA SER A 26 -10.026 4.269 3.534 1.00 0.00 C ATOM 356 C SER A 26 -8.968 3.702 4.475 1.00 0.00 C ATOM 357 O SER A 26 -8.033 4.399 4.867 1.00 0.00 O ATOM 358 CB SER A 26 -11.027 5.114 4.324 1.00 0.00 C ATOM 359 OG SER A 26 -10.361 6.005 5.202 1.00 0.00 O ATOM 0 H SER A 26 -11.733 3.241 2.885 1.00 0.00 H new ATOM 0 HA SER A 26 -9.530 4.900 2.797 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.655 5.679 3.635 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.688 4.462 4.895 1.00 0.00 H new ATOM 0 HG SER A 26 -11.022 6.535 5.694 1.00 0.00 H new ATOM 365 N GLN A 27 -9.123 2.431 4.833 1.00 0.00 N ATOM 366 CA GLN A 27 -8.182 1.769 5.729 1.00 0.00 C ATOM 367 C GLN A 27 -7.087 1.059 4.939 1.00 0.00 C ATOM 368 O GLN A 27 -5.951 0.943 5.400 1.00 0.00 O ATOM 369 CB GLN A 27 -8.915 0.767 6.622 1.00 0.00 C ATOM 370 CG GLN A 27 -9.745 1.420 7.715 1.00 0.00 C ATOM 371 CD GLN A 27 -9.857 0.558 8.957 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.976 -0.253 9.245 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.943 0.730 9.701 1.00 0.00 N ATOM 0 H GLN A 27 -9.891 1.839 4.516 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.717 2.530 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.566 0.150 6.003 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.185 0.100 7.081 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.299 2.378 7.981 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.744 1.629 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.648 1.414 9.424 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.073 0.179 10.549 1.00 0.00 H new ATOM 382 N LEU A 28 -7.436 0.585 3.748 1.00 0.00 N ATOM 383 CA LEU A 28 -6.483 -0.115 2.894 1.00 0.00 C ATOM 384 C LEU A 28 -5.524 0.868 2.229 1.00 0.00 C ATOM 385 O LEU A 28 -4.312 0.655 2.216 1.00 0.00 O ATOM 386 CB LEU A 28 -7.222 -0.925 1.828 1.00 0.00 C ATOM 387 CG LEU A 28 -6.485 -1.121 0.503 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.357 -2.128 0.664 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.451 -1.570 -0.584 1.00 0.00 C ATOM 0 H LEU A 28 -8.372 0.673 3.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.903 -0.794 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.452 -1.907 2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.173 -0.435 1.622 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.053 -0.166 0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.844 -2.255 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.651 -1.767 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.767 -3.085 0.985 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.909 -1.704 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.913 -2.514 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.225 -0.814 -0.718 1.00 0.00 H new ATOM 401 N SER A 29 -6.076 1.945 1.679 1.00 0.00 N ATOM 402 CA SER A 29 -5.271 2.960 1.011 1.00 0.00 C ATOM 403 C SER A 29 -4.204 3.512 1.951 1.00 0.00 C ATOM 404 O SER A 29 -3.051 3.694 1.559 1.00 0.00 O ATOM 405 CB SER A 29 -6.161 4.097 0.506 1.00 0.00 C ATOM 406 OG SER A 29 -6.627 3.836 -0.806 1.00 0.00 O ATOM 0 H SER A 29 -7.078 2.137 1.683 1.00 0.00 H new ATOM 0 HA SER A 29 -4.774 2.493 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.010 4.224 1.178 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.602 5.033 0.517 1.00 0.00 H new ATOM 0 HG SER A 29 -7.195 4.577 -1.105 1.00 0.00 H new ATOM 412 N GLN A 30 -4.598 3.777 3.192 1.00 0.00 N ATOM 413 CA GLN A 30 -3.676 4.310 4.189 1.00 0.00 C ATOM 414 C GLN A 30 -2.643 3.262 4.589 1.00 0.00 C ATOM 415 O GLN A 30 -1.672 3.566 5.284 1.00 0.00 O ATOM 416 CB GLN A 30 -4.444 4.784 5.423 1.00 0.00 C ATOM 417 CG GLN A 30 -5.400 5.931 5.142 1.00 0.00 C ATOM 418 CD GLN A 30 -4.691 7.168 4.625 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.258 7.213 3.473 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.569 8.180 5.475 1.00 0.00 N ATOM 0 H GLN A 30 -5.549 3.632 3.532 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.154 5.159 3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.007 3.946 5.834 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.731 5.095 6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.142 5.610 4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.940 6.181 6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.943 8.100 6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.101 9.038 5.183 1.00 0.00 H new ATOM 429 N HIS A 31 -2.857 2.027 4.147 1.00 0.00 N ATOM 430 CA HIS A 31 -1.944 0.934 4.460 1.00 0.00 C ATOM 431 C HIS A 31 -0.924 0.741 3.341 1.00 0.00 C ATOM 432 O HIS A 31 0.274 0.625 3.595 1.00 0.00 O ATOM 433 CB HIS A 31 -2.723 -0.362 4.684 1.00 0.00 C ATOM 434 CG HIS A 31 -1.902 -1.598 4.480 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.115 -2.150 5.468 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.751 -2.391 3.393 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.513 -3.228 4.997 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.883 -3.396 3.740 1.00 0.00 N ATOM 0 H HIS A 31 -3.655 1.758 3.571 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.410 1.191 5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.123 -0.365 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.575 -0.386 4.005 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.225 -2.258 2.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.166 -3.863 5.546 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.574 -4.150 3.127 1.00 0.00 H new ATOM 446 N GLN A 32 -1.410 0.707 2.104 1.00 0.00 N ATOM 447 CA GLN A 32 -0.540 0.526 0.947 1.00 0.00 C ATOM 448 C GLN A 32 0.591 1.549 0.952 1.00 0.00 C ATOM 449 O GLN A 32 1.675 1.293 0.427 1.00 0.00 O ATOM 450 CB GLN A 32 -1.347 0.646 -0.347 1.00 0.00 C ATOM 451 CG GLN A 32 -2.102 -0.622 -0.712 1.00 0.00 C ATOM 452 CD GLN A 32 -2.854 -0.496 -2.023 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.278 -0.652 -3.100 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.149 -0.212 -1.938 1.00 0.00 N ATOM 0 H GLN A 32 -2.400 0.802 1.877 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.104 -0.471 1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.058 1.466 -0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.673 0.905 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.399 -1.452 -0.779 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.806 -0.863 0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.586 -0.091 -1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.707 -0.115 -2.787 1.00 0.00 H new ATOM 463 N LYS A 33 0.331 2.708 1.547 1.00 0.00 N ATOM 464 CA LYS A 33 1.327 3.770 1.621 1.00 0.00 C ATOM 465 C LYS A 33 2.588 3.286 2.330 1.00 0.00 C ATOM 466 O LYS A 33 3.669 3.845 2.145 1.00 0.00 O ATOM 467 CB LYS A 33 0.753 4.986 2.352 1.00 0.00 C ATOM 468 CG LYS A 33 -0.039 4.628 3.597 1.00 0.00 C ATOM 469 CD LYS A 33 -0.069 5.779 4.589 1.00 0.00 C ATOM 470 CE LYS A 33 -0.893 6.945 4.065 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.398 8.251 4.582 1.00 0.00 N ATOM 0 H LYS A 33 -0.561 2.936 1.985 1.00 0.00 H new ATOM 0 HA LYS A 33 1.591 4.057 0.603 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.570 5.652 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.109 5.540 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.058 4.361 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.402 3.750 4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.485 5.434 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.949 6.113 4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.862 6.951 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.936 6.812 4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.986 9.020 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.451 8.256 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.589 8.390 4.285 1.00 0.00 H new