USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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 130:sc= -0.19 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -0.0812 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 146:sc= 0.0693 (180deg=-0.458) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.06 K(o=-3.5,f=-6.8) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.22 K(o=-3.5,f=-7.2) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.258 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0276 X(o=-0.028,f=-0.051) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.746 15.016 -3.508 1.00 0.00 N ATOM 125 CA PRO A 12 -3.199 14.554 -4.787 1.00 0.00 C ATOM 126 C PRO A 12 -2.797 13.083 -4.748 1.00 0.00 C ATOM 127 O PRO A 12 -2.797 12.402 -5.773 1.00 0.00 O ATOM 128 CB PRO A 12 -1.966 15.440 -4.987 1.00 0.00 C ATOM 129 CG PRO A 12 -1.565 15.846 -3.611 1.00 0.00 C ATOM 130 CD PRO A 12 -2.841 15.953 -2.822 1.00 0.00 C ATOM 0 HA PRO A 12 -3.929 14.628 -5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.165 14.897 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.198 16.308 -5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.893 15.111 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.033 16.798 -3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.692 15.677 -1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.234 16.970 -2.830 1.00 0.00 H new ATOM 138 N TYR A 13 -2.456 12.600 -3.558 1.00 0.00 N ATOM 139 CA TYR A 13 -2.050 11.210 -3.386 1.00 0.00 C ATOM 140 C TYR A 13 -3.155 10.399 -2.715 1.00 0.00 C ATOM 141 O TYR A 13 -3.545 10.678 -1.582 1.00 0.00 O ATOM 142 CB TYR A 13 -0.768 11.130 -2.556 1.00 0.00 C ATOM 143 CG TYR A 13 0.342 12.020 -3.069 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.888 11.825 -4.332 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.845 13.056 -2.291 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.902 12.635 -4.805 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.858 13.872 -2.756 1.00 0.00 C ATOM 148 CZ TYR A 13 2.384 13.657 -4.013 1.00 0.00 C ATOM 149 OH TYR A 13 3.394 14.467 -4.480 1.00 0.00 O ATOM 0 H TYR A 13 -2.453 13.150 -2.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.862 10.788 -4.373 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.995 11.403 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.418 10.098 -2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.513 11.026 -4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.437 13.226 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.315 12.469 -5.789 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.236 14.674 -2.139 1.00 0.00 H new ATOM 0 HH TYR A 13 3.305 15.360 -4.087 1.00 0.00 H new ATOM 159 N LYS A 14 -3.654 9.393 -3.424 1.00 0.00 N ATOM 160 CA LYS A 14 -4.712 8.538 -2.900 1.00 0.00 C ATOM 161 C LYS A 14 -4.447 7.074 -3.237 1.00 0.00 C ATOM 162 O LYS A 14 -4.622 6.647 -4.379 1.00 0.00 O ATOM 163 CB LYS A 14 -6.069 8.964 -3.466 1.00 0.00 C ATOM 164 CG LYS A 14 -7.226 8.105 -2.986 1.00 0.00 C ATOM 165 CD LYS A 14 -7.639 8.466 -1.569 1.00 0.00 C ATOM 166 CE LYS A 14 -8.857 7.671 -1.124 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.128 8.321 -1.548 1.00 0.00 N ATOM 0 H LYS A 14 -3.342 9.149 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.727 8.646 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.259 10.001 -3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.027 8.927 -4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.076 8.230 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.941 7.054 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.810 8.275 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.859 9.532 -1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.807 6.665 -1.541 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.846 7.567 -0.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.935 7.749 -1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.188 9.271 -1.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.150 8.397 -2.585 1.00 0.00 H new ATOM 181 N CYS A 15 -4.024 6.308 -2.236 1.00 0.00 N ATOM 182 CA CYS A 15 -3.736 4.892 -2.426 1.00 0.00 C ATOM 183 C CYS A 15 -4.937 4.167 -3.024 1.00 0.00 C ATOM 184 O CYS A 15 -6.081 4.587 -2.846 1.00 0.00 O ATOM 185 CB CYS A 15 -3.348 4.247 -1.094 1.00 0.00 C ATOM 186 SG CYS A 15 -3.346 2.425 -1.123 1.00 0.00 S ATOM 0 H CYS A 15 -3.873 6.645 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.901 4.807 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.356 4.596 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.039 4.587 -0.323 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.224 1.984 -0.635 1.00 0.00 H new ATOM 191 N SER A 16 -4.670 3.076 -3.734 1.00 0.00 N ATOM 192 CA SER A 16 -5.728 2.294 -4.362 1.00 0.00 C ATOM 193 C SER A 16 -5.925 0.965 -3.639 1.00 0.00 C ATOM 194 O SER A 16 -7.041 0.454 -3.548 1.00 0.00 O ATOM 195 CB SER A 16 -5.400 2.042 -5.835 1.00 0.00 C ATOM 196 OG SER A 16 -6.424 1.293 -6.465 1.00 0.00 O ATOM 0 H SER A 16 -3.729 2.713 -3.889 1.00 0.00 H new ATOM 0 HA SER A 16 -6.654 2.864 -4.296 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.272 2.994 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.453 1.507 -5.914 1.00 0.00 H new ATOM 0 HG SER A 16 -6.191 1.147 -7.406 1.00 0.00 H new ATOM 202 N ASP A 17 -4.832 0.412 -3.125 1.00 0.00 N ATOM 203 CA ASP A 17 -4.882 -0.857 -2.408 1.00 0.00 C ATOM 204 C ASP A 17 -5.991 -0.846 -1.360 1.00 0.00 C ATOM 205 O ASP A 17 -6.786 -1.782 -1.272 1.00 0.00 O ATOM 206 CB ASP A 17 -3.536 -1.144 -1.741 1.00 0.00 C ATOM 207 CG ASP A 17 -2.421 -1.341 -2.748 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.669 -1.983 -3.791 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.300 -0.853 -2.495 1.00 0.00 O ATOM 0 H ASP A 17 -3.901 0.822 -3.191 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.096 -1.645 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.280 -0.319 -1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.624 -2.036 -1.121 1.00 0.00 H new ATOM 214 N CYS A 18 -6.038 0.220 -0.568 1.00 0.00 N ATOM 215 CA CYS A 18 -7.048 0.353 0.475 1.00 0.00 C ATOM 216 C CYS A 18 -7.915 1.587 0.238 1.00 0.00 C ATOM 217 O CYS A 18 -9.134 1.541 0.396 1.00 0.00 O ATOM 218 CB CYS A 18 -6.383 0.441 1.850 1.00 0.00 C ATOM 219 SG CYS A 18 -5.247 1.853 2.038 1.00 0.00 S ATOM 0 H CYS A 18 -5.388 1.004 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.686 -0.530 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.158 0.508 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.833 -0.481 2.035 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.594 2.035 0.929 1.00 0.00 H new ATOM 224 N GLY A 19 -7.276 2.689 -0.143 1.00 0.00 N ATOM 225 CA GLY A 19 -8.003 3.919 -0.396 1.00 0.00 C ATOM 226 C GLY A 19 -7.757 4.967 0.670 1.00 0.00 C ATOM 227 O GLY A 19 -8.699 5.489 1.268 1.00 0.00 O ATOM 0 H GLY A 19 -6.267 2.752 -0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.710 4.317 -1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.070 3.703 -0.449 1.00 0.00 H new ATOM 231 N LYS A 20 -6.488 5.277 0.911 1.00 0.00 N ATOM 232 CA LYS A 20 -6.120 6.271 1.913 1.00 0.00 C ATOM 233 C LYS A 20 -5.502 7.502 1.258 1.00 0.00 C ATOM 234 O LYS A 20 -4.648 7.386 0.380 1.00 0.00 O ATOM 235 CB LYS A 20 -5.137 5.669 2.921 1.00 0.00 C ATOM 236 CG LYS A 20 -5.813 5.018 4.115 1.00 0.00 C ATOM 237 CD LYS A 20 -4.850 4.129 4.885 1.00 0.00 C ATOM 238 CE LYS A 20 -5.570 3.325 5.957 1.00 0.00 C ATOM 239 NZ LYS A 20 -6.585 2.405 5.372 1.00 0.00 N ATOM 0 H LYS A 20 -5.696 4.854 0.426 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.027 6.576 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.519 4.927 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.468 6.453 3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.206 5.790 4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.663 4.426 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.349 3.450 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.077 4.743 5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.843 2.748 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.056 4.005 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.634 1.536 5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.515 2.870 5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.315 2.166 4.397 1.00 0.00 H new ATOM 253 N ALA A 21 -5.938 8.679 1.692 1.00 0.00 N ATOM 254 CA ALA A 21 -5.425 9.931 1.150 1.00 0.00 C ATOM 255 C ALA A 21 -4.303 10.487 2.019 1.00 0.00 C ATOM 256 O ALA A 21 -4.339 10.373 3.245 1.00 0.00 O ATOM 257 CB ALA A 21 -6.548 10.950 1.019 1.00 0.00 C ATOM 0 H ALA A 21 -6.646 8.792 2.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.016 9.728 0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.150 11.880 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.316 10.561 0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.984 11.140 2.000 1.00 0.00 H new ATOM 263 N PHE A 22 -3.306 11.089 1.378 1.00 0.00 N ATOM 264 CA PHE A 22 -2.172 11.661 2.094 1.00 0.00 C ATOM 265 C PHE A 22 -1.816 13.037 1.537 1.00 0.00 C ATOM 266 O PHE A 22 -1.905 13.274 0.332 1.00 0.00 O ATOM 267 CB PHE A 22 -0.961 10.731 2.000 1.00 0.00 C ATOM 268 CG PHE A 22 -1.306 9.279 2.164 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.793 8.543 1.096 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.144 8.649 3.388 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.111 7.207 1.243 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.460 7.312 3.541 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.946 6.590 2.468 1.00 0.00 C ATOM 0 H PHE A 22 -3.261 11.193 0.364 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.454 11.774 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.477 10.874 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.237 11.013 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.926 9.020 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.767 9.209 4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.488 6.645 0.401 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.327 6.832 4.499 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.196 5.546 2.587 1.00 0.00 H new ATOM 283 N THR A 23 -1.412 13.941 2.424 1.00 0.00 N ATOM 284 CA THR A 23 -1.044 15.293 2.023 1.00 0.00 C ATOM 285 C THR A 23 0.416 15.360 1.590 1.00 0.00 C ATOM 286 O THR A 23 0.775 16.131 0.699 1.00 0.00 O ATOM 287 CB THR A 23 -1.275 16.300 3.166 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.647 16.273 3.573 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.898 17.708 2.730 1.00 0.00 C ATOM 0 H THR A 23 -1.331 13.761 3.425 1.00 0.00 H new ATOM 0 HA THR A 23 -1.683 15.558 1.180 1.00 0.00 H new ATOM 0 HB THR A 23 -0.642 16.014 4.006 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.785 16.915 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.069 18.402 3.553 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.155 17.732 2.448 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.509 18.000 1.876 1.00 0.00 H new ATOM 297 N ARG A 24 1.255 14.547 2.224 1.00 0.00 N ATOM 298 CA ARG A 24 2.677 14.515 1.904 1.00 0.00 C ATOM 299 C ARG A 24 2.985 13.400 0.909 1.00 0.00 C ATOM 300 O ARG A 24 2.084 12.696 0.450 1.00 0.00 O ATOM 301 CB ARG A 24 3.503 14.320 3.176 1.00 0.00 C ATOM 302 CG ARG A 24 3.880 15.622 3.863 1.00 0.00 C ATOM 303 CD ARG A 24 4.093 15.423 5.356 1.00 0.00 C ATOM 304 NE ARG A 24 5.400 14.842 5.650 1.00 0.00 N ATOM 305 CZ ARG A 24 5.716 14.298 6.820 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.824 14.261 7.800 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.926 13.789 7.011 1.00 0.00 N ATOM 0 H ARG A 24 0.974 13.902 2.962 1.00 0.00 H new ATOM 0 HA ARG A 24 2.943 15.469 1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.939 13.701 3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.413 13.773 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.790 16.021 3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.095 16.360 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.999 16.382 5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.311 14.774 5.750 1.00 0.00 H new ATOM 0 HE ARG A 24 6.109 14.855 4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.892 14.651 7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.069 13.843 8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.615 13.815 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.168 13.372 7.910 1.00 0.00 H new ATOM 321 N LYS A 25 4.262 13.245 0.579 1.00 0.00 N ATOM 322 CA LYS A 25 4.690 12.216 -0.361 1.00 0.00 C ATOM 323 C LYS A 25 5.141 10.958 0.376 1.00 0.00 C ATOM 324 O LYS A 25 4.677 9.856 0.084 1.00 0.00 O ATOM 325 CB LYS A 25 5.829 12.740 -1.239 1.00 0.00 C ATOM 326 CG LYS A 25 5.386 13.782 -2.252 1.00 0.00 C ATOM 327 CD LYS A 25 5.253 15.156 -1.616 1.00 0.00 C ATOM 328 CE LYS A 25 6.614 15.780 -1.349 1.00 0.00 C ATOM 329 NZ LYS A 25 7.136 16.503 -2.541 1.00 0.00 N ATOM 0 H LYS A 25 5.020 13.819 0.949 1.00 0.00 H new ATOM 0 HA LYS A 25 3.839 11.961 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.600 13.171 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.284 11.902 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.106 13.826 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.431 13.486 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.675 15.807 -2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.700 15.073 -0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.538 16.471 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.320 15.002 -1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.065 16.914 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.233 15.839 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.476 17.262 -2.803 1.00 0.00 H new ATOM 343 N SER A 26 6.046 11.132 1.334 1.00 0.00 N ATOM 344 CA SER A 26 6.560 10.010 2.111 1.00 0.00 C ATOM 345 C SER A 26 5.423 9.256 2.794 1.00 0.00 C ATOM 346 O SER A 26 5.448 8.030 2.893 1.00 0.00 O ATOM 347 CB SER A 26 7.561 10.504 3.158 1.00 0.00 C ATOM 348 OG SER A 26 8.876 10.536 2.631 1.00 0.00 O ATOM 0 H SER A 26 6.438 12.038 1.590 1.00 0.00 H new ATOM 0 HA SER A 26 7.066 9.328 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.277 11.501 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.531 9.851 4.031 1.00 0.00 H new ATOM 0 HG SER A 26 9.496 10.857 3.319 1.00 0.00 H new ATOM 354 N GLY A 27 4.427 10.000 3.265 1.00 0.00 N ATOM 355 CA GLY A 27 3.294 9.386 3.933 1.00 0.00 C ATOM 356 C GLY A 27 2.727 8.215 3.156 1.00 0.00 C ATOM 357 O GLY A 27 2.351 7.197 3.738 1.00 0.00 O ATOM 0 H GLY A 27 4.384 11.017 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.600 9.047 4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.514 10.133 4.079 1.00 0.00 H new ATOM 361 N LEU A 28 2.664 8.358 1.836 1.00 0.00 N ATOM 362 CA LEU A 28 2.137 7.303 0.977 1.00 0.00 C ATOM 363 C LEU A 28 3.206 6.255 0.683 1.00 0.00 C ATOM 364 O LEU A 28 2.936 5.054 0.707 1.00 0.00 O ATOM 365 CB LEU A 28 1.617 7.898 -0.333 1.00 0.00 C ATOM 366 CG LEU A 28 1.345 6.903 -1.461 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.080 6.108 -1.178 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.236 7.626 -2.795 1.00 0.00 C ATOM 0 H LEU A 28 2.971 9.193 1.338 1.00 0.00 H new ATOM 0 HA LEU A 28 1.314 6.818 1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.694 8.439 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.341 8.631 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 28 2.182 6.207 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.098 5.405 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.196 5.559 -0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.767 6.789 -1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.042 6.902 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.418 8.345 -2.753 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.169 8.149 -3.003 1.00 0.00 H new ATOM 380 N HIS A 29 4.422 6.718 0.408 1.00 0.00 N ATOM 381 CA HIS A 29 5.533 5.820 0.113 1.00 0.00 C ATOM 382 C HIS A 29 5.670 4.752 1.193 1.00 0.00 C ATOM 383 O HIS A 29 5.721 3.558 0.896 1.00 0.00 O ATOM 384 CB HIS A 29 6.836 6.610 -0.008 1.00 0.00 C ATOM 385 CG HIS A 29 6.890 7.495 -1.215 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.586 8.685 -1.245 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.332 7.357 -2.440 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.451 9.242 -2.436 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.695 8.455 -3.180 1.00 0.00 N ATOM 0 H HIS A 29 4.662 7.709 0.383 1.00 0.00 H new ATOM 0 HA HIS A 29 5.327 5.326 -0.837 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.966 7.220 0.886 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.673 5.912 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.715 6.535 -2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.885 10.181 -2.748 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.425 8.634 -4.147 1.00 0.00 H new ATOM 397 N ILE A 30 5.729 5.189 2.447 1.00 0.00 N ATOM 398 CA ILE A 30 5.860 4.270 3.570 1.00 0.00 C ATOM 399 C ILE A 30 4.627 3.382 3.701 1.00 0.00 C ATOM 400 O ILE A 30 4.737 2.160 3.806 1.00 0.00 O ATOM 401 CB ILE A 30 6.078 5.026 4.894 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.327 5.905 4.805 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.194 4.046 6.052 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.425 6.929 5.915 1.00 0.00 C ATOM 0 H ILE A 30 5.688 6.174 2.710 1.00 0.00 H new ATOM 0 HA ILE A 30 6.732 3.648 3.369 1.00 0.00 H new ATOM 0 HB ILE A 30 5.216 5.669 5.074 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.212 5.269 4.829 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.331 6.420 3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.348 4.596 6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.278 3.459 6.125 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.039 3.379 5.881 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.334 7.516 5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.558 7.589 5.878 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.453 6.420 6.878 1.00 0.00 H new ATOM 416 N HIS A 31 3.453 4.005 3.693 1.00 0.00 N ATOM 417 CA HIS A 31 2.197 3.272 3.808 1.00 0.00 C ATOM 418 C HIS A 31 2.139 2.132 2.796 1.00 0.00 C ATOM 419 O HIS A 31 1.995 0.967 3.168 1.00 0.00 O ATOM 420 CB HIS A 31 1.011 4.214 3.602 1.00 0.00 C ATOM 421 CG HIS A 31 -0.219 3.526 3.095 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.958 2.647 3.858 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.840 3.593 1.894 1.00 0.00 C ATOM 424 CE1 HIS A 31 -1.979 2.202 3.148 1.00 0.00 C ATOM 425 NE2 HIS A 31 -1.931 2.761 1.953 1.00 0.00 N ATOM 0 H HIS A 31 3.345 5.016 3.608 1.00 0.00 H new ATOM 0 HA HIS A 31 2.143 2.847 4.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.779 4.705 4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.296 4.996 2.898 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.534 4.190 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.726 1.500 3.487 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.596 2.601 1.196 1.00 0.00 H new ATOM 433 N GLN A 32 2.252 2.476 1.517 1.00 0.00 N ATOM 434 CA GLN A 32 2.211 1.481 0.453 1.00 0.00 C ATOM 435 C GLN A 32 2.909 0.195 0.882 1.00 0.00 C ATOM 436 O GLN A 32 2.380 -0.901 0.697 1.00 0.00 O ATOM 437 CB GLN A 32 2.866 2.032 -0.815 1.00 0.00 C ATOM 438 CG GLN A 32 1.927 2.864 -1.673 1.00 0.00 C ATOM 439 CD GLN A 32 2.355 2.915 -3.126 1.00 0.00 C ATOM 440 OE1 GLN A 32 3.467 3.339 -3.443 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.472 2.483 -4.019 1.00 0.00 N ATOM 0 H GLN A 32 2.373 3.436 1.193 1.00 0.00 H new ATOM 0 HA GLN A 32 1.166 1.253 0.244 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.725 2.642 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.246 1.200 -1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.920 2.451 -1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.881 3.878 -1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.562 2.140 -3.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.704 2.494 -5.012 1.00 0.00 H new ATOM 450 N GLN A 33 4.100 0.337 1.455 1.00 0.00 N ATOM 451 CA GLN A 33 4.871 -0.815 1.910 1.00 0.00 C ATOM 452 C GLN A 33 4.009 -1.748 2.753 1.00 0.00 C ATOM 453 O GLN A 33 4.027 -2.965 2.566 1.00 0.00 O ATOM 454 CB GLN A 33 6.086 -0.355 2.717 1.00 0.00 C ATOM 455 CG GLN A 33 7.009 0.577 1.950 1.00 0.00 C ATOM 456 CD GLN A 33 7.813 -0.143 0.885 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.854 -0.735 1.172 1.00 0.00 O ATOM 458 NE2 GLN A 33 7.333 -0.096 -0.352 1.00 0.00 N ATOM 0 H GLN A 33 4.552 1.237 1.615 1.00 0.00 H new ATOM 0 HA GLN A 33 5.213 -1.362 1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.742 0.150 3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.651 -1.230 3.037 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.417 1.364 1.483 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.691 1.062 2.648 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.466 0.406 -0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.831 -0.562 -1.110 1.00 0.00 H new ATOM 467 N SER A 34 3.254 -1.171 3.683 1.00 0.00 N ATOM 468 CA SER A 34 2.388 -1.952 4.558 1.00 0.00 C ATOM 469 C SER A 34 1.655 -3.034 3.771 1.00 0.00 C ATOM 470 O SER A 34 1.360 -4.108 4.297 1.00 0.00 O ATOM 471 CB SER A 34 1.377 -1.040 5.256 1.00 0.00 C ATOM 472 OG SER A 34 0.703 -1.727 6.296 1.00 0.00 O ATOM 0 H SER A 34 3.225 -0.165 3.850 1.00 0.00 H new ATOM 0 HA SER A 34 3.012 -2.434 5.311 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.890 -0.169 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.652 -0.672 4.530 1.00 0.00 H new ATOM 0 HG SER A 34 0.064 -1.122 6.727 1.00 0.00 H new ATOM 478 N HIS A 35 1.362 -2.744 2.508 1.00 0.00 N ATOM 479 CA HIS A 35 0.664 -3.691 1.647 1.00 0.00 C ATOM 480 C HIS A 35 1.628 -4.737 1.095 1.00 0.00 C ATOM 481 O HIS A 35 1.801 -4.860 -0.118 1.00 0.00 O ATOM 482 CB HIS A 35 -0.023 -2.957 0.495 1.00 0.00 C ATOM 483 CG HIS A 35 -1.002 -1.918 0.947 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.850 -2.098 2.020 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.265 -0.680 0.466 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.593 -1.017 2.178 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.257 -0.141 1.248 1.00 0.00 N ATOM 0 H HIS A 35 1.597 -1.860 2.058 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.092 -4.199 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.736 -2.483 -0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.540 -3.684 -0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.784 -0.205 -0.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.347 -0.874 2.938 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.668 0.785 1.130 1.00 0.00 H new