USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 173:sc= -0.781 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.731 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.812 K(o=-1,f=-5.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.303 K(o=-1,f=-6.2!) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.223 (180deg=-1.59!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 141:sc= -0.0211 (180deg=-0.772) USER MOD Single : A 25 ASN : amide:sc= -1.15 K(o=-1.2,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -59:sc= 0.811 USER MOD Single : A 30 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.025) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.844 -4.465 -2.462 1.00 0.00 N ATOM 160 CA LYS A 14 -0.822 -4.597 -1.431 1.00 0.00 C ATOM 161 C LYS A 14 0.311 -3.601 -1.657 1.00 0.00 C ATOM 162 O LYS A 14 0.736 -3.376 -2.791 1.00 0.00 O ATOM 163 CB LYS A 14 -0.267 -6.023 -1.414 1.00 0.00 C ATOM 164 CG LYS A 14 -1.024 -6.959 -0.488 1.00 0.00 C ATOM 165 CD LYS A 14 -0.330 -8.306 -0.368 1.00 0.00 C ATOM 166 CE LYS A 14 0.770 -8.274 0.682 1.00 0.00 C ATOM 167 NZ LYS A 14 2.075 -7.847 0.105 1.00 0.00 N ATOM 0 HA LYS A 14 -1.284 -4.382 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.294 -6.427 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.779 -5.993 -1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.111 -6.504 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.037 -7.103 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.061 -9.071 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.094 -8.585 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.487 -7.592 1.484 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.876 -9.263 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.845 -8.382 0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.078 -8.029 -0.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.214 -6.831 0.276 1.00 0.00 H new ATOM 181 N CYS A 15 0.798 -3.009 -0.572 1.00 0.00 N ATOM 182 CA CYS A 15 1.882 -2.038 -0.651 1.00 0.00 C ATOM 183 C CYS A 15 3.066 -2.608 -1.428 1.00 0.00 C ATOM 184 O CYS A 15 3.434 -3.769 -1.255 1.00 0.00 O ATOM 185 CB CYS A 15 2.330 -1.626 0.753 1.00 0.00 C ATOM 186 SG CYS A 15 3.860 -0.638 0.785 1.00 0.00 S ATOM 0 H CYS A 15 0.458 -3.185 0.374 1.00 0.00 H new ATOM 0 HA CYS A 15 1.512 -1.159 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.531 -1.054 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.477 -2.523 1.354 1.00 0.00 H new ATOM 0 HG CYS A 15 4.078 -0.215 1.995 1.00 0.00 H new ATOM 191 N MET A 16 3.658 -1.781 -2.283 1.00 0.00 N ATOM 192 CA MET A 16 4.801 -2.201 -3.086 1.00 0.00 C ATOM 193 C MET A 16 6.111 -1.770 -2.434 1.00 0.00 C ATOM 194 O MET A 16 7.135 -2.435 -2.580 1.00 0.00 O ATOM 195 CB MET A 16 4.703 -1.618 -4.497 1.00 0.00 C ATOM 196 CG MET A 16 5.612 -2.306 -5.503 1.00 0.00 C ATOM 197 SD MET A 16 5.234 -4.058 -5.695 1.00 0.00 S ATOM 198 CE MET A 16 6.775 -4.798 -5.161 1.00 0.00 C ATOM 0 H MET A 16 3.365 -0.816 -2.438 1.00 0.00 H new ATOM 0 HA MET A 16 4.788 -3.289 -3.150 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.671 -1.692 -4.841 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.951 -0.557 -4.461 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.519 -1.810 -6.469 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.649 -2.195 -5.186 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.698 -5.884 -5.223 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.586 -4.454 -5.804 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.981 -4.507 -4.131 1.00 0.00 H new ATOM 208 N GLU A 17 6.069 -0.652 -1.715 1.00 0.00 N ATOM 209 CA GLU A 17 7.254 -0.132 -1.043 1.00 0.00 C ATOM 210 C GLU A 17 7.920 -1.215 -0.199 1.00 0.00 C ATOM 211 O GLU A 17 9.077 -1.571 -0.425 1.00 0.00 O ATOM 212 CB GLU A 17 6.885 1.062 -0.161 1.00 0.00 C ATOM 213 CG GLU A 17 6.659 2.347 -0.939 1.00 0.00 C ATOM 214 CD GLU A 17 5.773 2.146 -2.153 1.00 0.00 C ATOM 215 OE1 GLU A 17 6.209 1.456 -3.098 1.00 0.00 O ATOM 216 OE2 GLU A 17 4.644 2.679 -2.158 1.00 0.00 O ATOM 0 H GLU A 17 5.228 -0.090 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 17 7.959 0.194 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.981 0.823 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.679 1.224 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.206 3.090 -0.282 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.621 2.748 -1.258 1.00 0.00 H new ATOM 223 N CYS A 18 7.181 -1.736 0.775 1.00 0.00 N ATOM 224 CA CYS A 18 7.698 -2.778 1.654 1.00 0.00 C ATOM 225 C CYS A 18 6.911 -4.074 1.483 1.00 0.00 C ATOM 226 O CYS A 18 7.490 -5.154 1.373 1.00 0.00 O ATOM 227 CB CYS A 18 7.637 -2.320 3.113 1.00 0.00 C ATOM 228 SG CYS A 18 5.946 -2.176 3.777 1.00 0.00 S ATOM 0 H CYS A 18 6.222 -1.453 0.975 1.00 0.00 H new ATOM 0 HA CYS A 18 8.737 -2.966 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.198 -3.024 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.134 -1.354 3.200 1.00 0.00 H new ATOM 0 HG CYS A 18 5.173 -1.635 2.883 1.00 0.00 H new ATOM 233 N GLY A 19 5.587 -3.957 1.461 1.00 0.00 N ATOM 234 CA GLY A 19 4.742 -5.126 1.303 1.00 0.00 C ATOM 235 C GLY A 19 4.037 -5.511 2.589 1.00 0.00 C ATOM 236 O GLY A 19 4.645 -6.090 3.489 1.00 0.00 O ATOM 0 H GLY A 19 5.085 -3.074 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.999 -4.931 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.348 -5.964 0.959 1.00 0.00 H new ATOM 240 N LYS A 20 2.752 -5.186 2.677 1.00 0.00 N ATOM 241 CA LYS A 20 1.963 -5.501 3.862 1.00 0.00 C ATOM 242 C LYS A 20 0.481 -5.612 3.516 1.00 0.00 C ATOM 243 O LYS A 20 -0.046 -4.814 2.741 1.00 0.00 O ATOM 244 CB LYS A 20 2.167 -4.429 4.935 1.00 0.00 C ATOM 245 CG LYS A 20 1.446 -4.727 6.238 1.00 0.00 C ATOM 246 CD LYS A 20 1.856 -3.761 7.337 1.00 0.00 C ATOM 247 CE LYS A 20 3.053 -4.281 8.119 1.00 0.00 C ATOM 248 NZ LYS A 20 4.342 -3.830 7.525 1.00 0.00 N ATOM 0 H LYS A 20 2.235 -4.704 1.942 1.00 0.00 H new ATOM 0 HA LYS A 20 2.301 -6.463 4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.233 -4.326 5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.821 -3.470 4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.369 -4.665 6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.664 -5.748 6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.099 -2.793 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.018 -3.603 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.989 -3.938 9.152 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.026 -5.370 8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.011 -3.594 8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.739 -4.592 6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.177 -2.989 6.935 1.00 0.00 H new ATOM 262 N ALA A 21 -0.185 -6.605 4.096 1.00 0.00 N ATOM 263 CA ALA A 21 -1.606 -6.817 3.851 1.00 0.00 C ATOM 264 C ALA A 21 -2.457 -5.933 4.756 1.00 0.00 C ATOM 265 O ALA A 21 -2.012 -5.508 5.822 1.00 0.00 O ATOM 266 CB ALA A 21 -1.963 -8.282 4.055 1.00 0.00 C ATOM 0 H ALA A 21 0.237 -7.275 4.739 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.816 -6.543 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.027 -8.426 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.387 -8.897 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.731 -8.574 5.079 1.00 0.00 H new ATOM 272 N PHE A 22 -3.683 -5.658 4.323 1.00 0.00 N ATOM 273 CA PHE A 22 -4.596 -4.822 5.093 1.00 0.00 C ATOM 274 C PHE A 22 -6.038 -5.296 4.928 1.00 0.00 C ATOM 275 O PHE A 22 -6.322 -6.185 4.127 1.00 0.00 O ATOM 276 CB PHE A 22 -4.475 -3.361 4.657 1.00 0.00 C ATOM 277 CG PHE A 22 -3.231 -2.686 5.162 1.00 0.00 C ATOM 278 CD1 PHE A 22 -3.154 -2.235 6.469 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.139 -2.504 4.329 1.00 0.00 C ATOM 280 CE1 PHE A 22 -2.012 -1.613 6.936 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.993 -1.884 4.790 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.929 -1.438 6.096 1.00 0.00 C ATOM 0 H PHE A 22 -4.067 -6.002 3.443 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.323 -4.903 6.145 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.489 -3.313 3.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.347 -2.811 5.011 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.996 -2.371 7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.184 -2.851 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.966 -1.264 7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.149 -1.748 4.130 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.035 -0.954 6.459 1.00 0.00 H new ATOM 292 N GLY A 23 -6.943 -4.694 5.693 1.00 0.00 N ATOM 293 CA GLY A 23 -8.344 -5.068 5.618 1.00 0.00 C ATOM 294 C GLY A 23 -9.118 -4.216 4.632 1.00 0.00 C ATOM 295 O GLY A 23 -9.697 -4.732 3.676 1.00 0.00 O ATOM 0 H GLY A 23 -6.732 -3.954 6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.422 -6.116 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.795 -4.976 6.606 1.00 0.00 H new ATOM 299 N ASP A 24 -9.131 -2.908 4.865 1.00 0.00 N ATOM 300 CA ASP A 24 -9.842 -1.983 3.990 1.00 0.00 C ATOM 301 C ASP A 24 -8.862 -1.095 3.227 1.00 0.00 C ATOM 302 O ASP A 24 -7.964 -0.496 3.817 1.00 0.00 O ATOM 303 CB ASP A 24 -10.806 -1.117 4.802 1.00 0.00 C ATOM 304 CG ASP A 24 -11.967 -1.915 5.363 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.732 -2.494 4.562 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.111 -1.961 6.602 1.00 0.00 O ATOM 0 H ASP A 24 -8.657 -2.465 5.652 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.412 -2.569 3.269 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.264 -0.645 5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.191 -0.316 4.171 1.00 0.00 H new ATOM 311 N ASN A 25 -9.042 -1.018 1.913 1.00 0.00 N ATOM 312 CA ASN A 25 -8.173 -0.206 1.069 1.00 0.00 C ATOM 313 C ASN A 25 -7.985 1.187 1.663 1.00 0.00 C ATOM 314 O ASN A 25 -6.867 1.698 1.732 1.00 0.00 O ATOM 315 CB ASN A 25 -8.754 -0.096 -0.342 1.00 0.00 C ATOM 316 CG ASN A 25 -7.825 0.631 -1.295 1.00 0.00 C ATOM 317 OD1 ASN A 25 -7.098 1.541 -0.897 1.00 0.00 O ATOM 318 ND2 ASN A 25 -7.846 0.232 -2.561 1.00 0.00 N ATOM 0 H ASN A 25 -9.782 -1.508 1.409 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.200 -0.695 1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.956 -1.095 -0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.709 0.428 -0.299 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.243 0.684 -3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.465 -0.527 -2.846 1.00 0.00 H new ATOM 325 N SER A 26 -9.086 1.795 2.092 1.00 0.00 N ATOM 326 CA SER A 26 -9.044 3.130 2.678 1.00 0.00 C ATOM 327 C SER A 26 -7.761 3.331 3.478 1.00 0.00 C ATOM 328 O SER A 26 -6.994 4.260 3.220 1.00 0.00 O ATOM 329 CB SER A 26 -10.260 3.353 3.578 1.00 0.00 C ATOM 330 OG SER A 26 -11.360 3.849 2.835 1.00 0.00 O ATOM 0 H SER A 26 -10.019 1.384 2.045 1.00 0.00 H new ATOM 0 HA SER A 26 -9.064 3.857 1.867 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.536 2.415 4.060 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.006 4.057 4.371 1.00 0.00 H new ATOM 0 HG SER A 26 -12.125 3.982 3.433 1.00 0.00 H new ATOM 336 N SER A 27 -7.533 2.454 4.451 1.00 0.00 N ATOM 337 CA SER A 27 -6.346 2.537 5.292 1.00 0.00 C ATOM 338 C SER A 27 -5.094 2.167 4.503 1.00 0.00 C ATOM 339 O SER A 27 -4.051 2.808 4.635 1.00 0.00 O ATOM 340 CB SER A 27 -6.489 1.615 6.505 1.00 0.00 C ATOM 341 OG SER A 27 -7.669 1.908 7.232 1.00 0.00 O ATOM 0 H SER A 27 -8.155 1.678 4.676 1.00 0.00 H new ATOM 0 HA SER A 27 -6.246 3.566 5.636 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.510 0.576 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.621 1.726 7.155 1.00 0.00 H new ATOM 0 HG SER A 27 -7.738 1.304 8.001 1.00 0.00 H new ATOM 347 N CYS A 28 -5.205 1.129 3.682 1.00 0.00 N ATOM 348 CA CYS A 28 -4.082 0.671 2.870 1.00 0.00 C ATOM 349 C CYS A 28 -3.264 1.853 2.359 1.00 0.00 C ATOM 350 O CYS A 28 -2.046 1.901 2.535 1.00 0.00 O ATOM 351 CB CYS A 28 -4.585 -0.165 1.692 1.00 0.00 C ATOM 352 SG CYS A 28 -3.272 -0.973 0.748 1.00 0.00 S ATOM 0 H CYS A 28 -6.061 0.588 3.560 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.440 0.052 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.270 -0.926 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.157 0.477 1.022 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.796 -1.658 -0.225 1.00 0.00 H new ATOM 358 N THR A 29 -3.941 2.804 1.724 1.00 0.00 N ATOM 359 CA THR A 29 -3.278 3.984 1.184 1.00 0.00 C ATOM 360 C THR A 29 -2.472 4.703 2.261 1.00 0.00 C ATOM 361 O THR A 29 -1.313 5.056 2.049 1.00 0.00 O ATOM 362 CB THR A 29 -4.292 4.970 0.574 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.269 5.337 1.555 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.985 4.356 -0.633 1.00 0.00 C ATOM 0 H THR A 29 -4.949 2.780 1.571 1.00 0.00 H new ATOM 0 HA THR A 29 -2.605 3.637 0.400 1.00 0.00 H new ATOM 0 HB THR A 29 -3.751 5.859 0.250 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.735 4.534 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.696 5.071 -1.047 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.242 4.104 -1.390 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.514 3.453 -0.329 1.00 0.00 H new ATOM 372 N GLN A 30 -3.095 4.915 3.416 1.00 0.00 N ATOM 373 CA GLN A 30 -2.434 5.592 4.526 1.00 0.00 C ATOM 374 C GLN A 30 -1.051 5.001 4.778 1.00 0.00 C ATOM 375 O GLN A 30 -0.056 5.724 4.830 1.00 0.00 O ATOM 376 CB GLN A 30 -3.285 5.488 5.793 1.00 0.00 C ATOM 377 CG GLN A 30 -3.116 6.668 6.737 1.00 0.00 C ATOM 378 CD GLN A 30 -1.979 6.470 7.720 1.00 0.00 C ATOM 379 OE1 GLN A 30 -2.193 6.057 8.860 1.00 0.00 O ATOM 380 NE2 GLN A 30 -0.760 6.765 7.282 1.00 0.00 N ATOM 0 H GLN A 30 -4.055 4.628 3.607 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.317 6.643 4.260 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.335 5.407 5.510 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.025 4.571 6.321 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.935 7.571 6.155 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.044 6.824 7.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.629 7.104 6.329 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.045 6.652 7.899 1.00 0.00 H new ATOM 389 N HIS A 31 -0.996 3.682 4.936 1.00 0.00 N ATOM 390 CA HIS A 31 0.266 2.994 5.183 1.00 0.00 C ATOM 391 C HIS A 31 1.363 3.525 4.266 1.00 0.00 C ATOM 392 O HIS A 31 2.484 3.778 4.707 1.00 0.00 O ATOM 393 CB HIS A 31 0.099 1.488 4.977 1.00 0.00 C ATOM 394 CG HIS A 31 1.397 0.756 4.829 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.152 0.338 5.905 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.072 0.365 3.723 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.236 -0.276 5.467 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.212 -0.273 4.146 1.00 0.00 N ATOM 0 H HIS A 31 -1.810 3.069 4.897 1.00 0.00 H new ATOM 0 HA HIS A 31 0.557 3.182 6.216 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.449 1.072 5.823 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.509 1.316 4.089 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.911 0.481 6.886 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.770 0.525 2.698 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.011 -0.707 6.084 1.00 0.00 H new ATOM 406 N GLN A 32 1.033 3.692 2.989 1.00 0.00 N ATOM 407 CA GLN A 32 1.991 4.192 2.011 1.00 0.00 C ATOM 408 C GLN A 32 2.649 5.477 2.502 1.00 0.00 C ATOM 409 O GLN A 32 3.837 5.706 2.270 1.00 0.00 O ATOM 410 CB GLN A 32 1.300 4.439 0.669 1.00 0.00 C ATOM 411 CG GLN A 32 2.265 4.758 -0.462 1.00 0.00 C ATOM 412 CD GLN A 32 1.624 5.581 -1.561 1.00 0.00 C ATOM 413 OE1 GLN A 32 1.175 5.044 -2.575 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.576 6.894 -1.367 1.00 0.00 N ATOM 0 H GLN A 32 0.109 3.488 2.608 1.00 0.00 H new ATOM 0 HA GLN A 32 2.765 3.436 1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.718 3.557 0.401 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.596 5.264 0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.122 5.299 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.644 3.827 -0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.960 7.298 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.155 7.499 -2.073 1.00 0.00 H new ATOM 423 N ARG A 33 1.871 6.313 3.181 1.00 0.00 N ATOM 424 CA ARG A 33 2.378 7.576 3.703 1.00 0.00 C ATOM 425 C ARG A 33 3.732 7.381 4.380 1.00 0.00 C ATOM 426 O ARG A 33 4.640 8.198 4.224 1.00 0.00 O ATOM 427 CB ARG A 33 1.382 8.179 4.696 1.00 0.00 C ATOM 428 CG ARG A 33 0.070 8.606 4.059 1.00 0.00 C ATOM 429 CD ARG A 33 -0.563 9.766 4.811 1.00 0.00 C ATOM 430 NE ARG A 33 -1.952 9.983 4.415 1.00 0.00 N ATOM 431 CZ ARG A 33 -2.688 11.002 4.844 1.00 0.00 C ATOM 432 NH1 ARG A 33 -2.170 11.894 5.676 1.00 0.00 N ATOM 433 NH2 ARG A 33 -3.945 11.131 4.438 1.00 0.00 N ATOM 0 H ARG A 33 0.887 6.138 3.383 1.00 0.00 H new ATOM 0 HA ARG A 33 2.505 8.261 2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.175 7.449 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.840 9.043 5.178 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.245 8.895 3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.620 7.762 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.518 9.571 5.882 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.012 10.674 4.628 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.380 9.315 3.774 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.204 11.799 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.738 12.676 6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.346 10.447 3.796 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.510 11.914 4.768 1.00 0.00 H new ATOM 447 N LEU A 34 3.860 6.293 5.131 1.00 0.00 N ATOM 448 CA LEU A 34 5.102 5.989 5.832 1.00 0.00 C ATOM 449 C LEU A 34 6.307 6.191 4.918 1.00 0.00 C ATOM 450 O LEU A 34 7.183 7.010 5.200 1.00 0.00 O ATOM 451 CB LEU A 34 5.079 4.551 6.353 1.00 0.00 C ATOM 452 CG LEU A 34 4.297 4.318 7.646 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.089 4.814 8.846 1.00 0.00 C ATOM 454 CD2 LEU A 34 2.940 5.004 7.580 1.00 0.00 C ATOM 0 H LEU A 34 3.119 5.606 5.270 1.00 0.00 H new ATOM 0 HA LEU A 34 5.190 6.673 6.676 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.658 3.911 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.108 4.226 6.511 1.00 0.00 H new ATOM 0 HG LEU A 34 4.135 3.246 7.761 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.516 4.640 9.757 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.036 4.277 8.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.283 5.881 8.738 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.397 4.827 8.509 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.081 6.076 7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.369 4.601 6.744 1.00 0.00 H new ATOM 466 N HIS A 35 6.343 5.442 3.821 1.00 0.00 N ATOM 467 CA HIS A 35 7.439 5.541 2.864 1.00 0.00 C ATOM 468 C HIS A 35 7.354 6.844 2.074 1.00 0.00 C ATOM 469 O HIS A 35 8.364 7.510 1.843 1.00 0.00 O ATOM 470 CB HIS A 35 7.418 4.349 1.907 1.00 0.00 C ATOM 471 CG HIS A 35 6.857 3.101 2.517 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.634 2.168 3.170 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.587 2.636 2.572 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.867 1.182 3.600 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.620 1.442 3.250 1.00 0.00 N ATOM 0 H HIS A 35 5.626 4.760 3.573 1.00 0.00 H new ATOM 0 HA HIS A 35 8.376 5.534 3.420 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.829 4.610 1.027 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.433 4.151 1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.711 3.115 2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.202 0.312 4.145 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.813 0.852 3.451 1.00 0.00 H new