USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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 22 HIS : no HE2:sc= -2.35! X(o=-3.1!,f=-2.7) USER MOD Set 1.2: A 24 THR OG1 : rot -150:sc= -0.786 USER MOD Set 2.1: A 12 CYS SG : rot -154:sc= 0.299 USER MOD Set 2.2: A 14 THR OG1 : rot 120:sc= 1.14 USER MOD Set 2.3: A 17 CYS SG : rot 148:sc= 0.353 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.764 K(o=4.1,f=-2.3!) USER MOD Set 2.5: A 36 CYS SG : rot -30:sc= 1.54 USER MOD Single : A 20 SER OG : rot 117:sc= 1.24 USER MOD Single : A 26 ASN : amide:sc= -0.285 X(o=-0.28,f=-0.22) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0147 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.981 3.709 -1.563 1.00 0.00 N ATOM 151 CA CYS A 12 2.927 3.528 -0.125 1.00 0.00 C ATOM 152 C CYS A 12 4.213 2.878 0.406 1.00 0.00 C ATOM 153 O CYS A 12 5.029 2.369 -0.366 1.00 0.00 O ATOM 154 CB CYS A 12 1.718 2.648 0.185 1.00 0.00 C ATOM 155 SG CYS A 12 1.803 1.009 -0.604 1.00 0.00 S ATOM 0 HA CYS A 12 2.835 4.497 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.637 2.521 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.812 3.157 -0.145 1.00 0.00 H new ATOM 0 HG CYS A 12 0.600 0.552 -0.785 1.00 0.00 H new ATOM 160 N PRO A 13 4.418 2.901 1.730 1.00 0.00 N ATOM 161 CA PRO A 13 5.621 2.336 2.358 1.00 0.00 C ATOM 162 C PRO A 13 5.725 0.815 2.203 1.00 0.00 C ATOM 163 O PRO A 13 6.820 0.254 2.264 1.00 0.00 O ATOM 164 CB PRO A 13 5.451 2.707 3.835 1.00 0.00 C ATOM 165 CG PRO A 13 3.992 2.915 4.010 1.00 0.00 C ATOM 166 CD PRO A 13 3.520 3.514 2.722 1.00 0.00 C ATOM 0 HA PRO A 13 6.531 2.723 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.818 1.914 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.011 3.608 4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.483 1.974 4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.787 3.578 4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.475 3.276 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.604 4.601 2.727 1.00 0.00 H new ATOM 174 N THR A 14 4.579 0.154 2.093 1.00 0.00 N ATOM 175 CA THR A 14 4.522 -1.305 2.032 1.00 0.00 C ATOM 176 C THR A 14 5.177 -1.863 0.766 1.00 0.00 C ATOM 177 O THR A 14 4.752 -1.572 -0.353 1.00 0.00 O ATOM 178 CB THR A 14 3.067 -1.799 2.110 1.00 0.00 C ATOM 179 OG1 THR A 14 2.386 -1.122 3.174 1.00 0.00 O ATOM 180 CG2 THR A 14 3.012 -3.301 2.342 1.00 0.00 C ATOM 0 H THR A 14 3.667 0.609 2.044 1.00 0.00 H new ATOM 0 HA THR A 14 5.083 -1.671 2.892 1.00 0.00 H new ATOM 0 HB THR A 14 2.578 -1.581 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.622 -0.627 2.811 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.972 -3.623 2.393 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.511 -3.815 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.513 -3.543 3.279 1.00 0.00 H new ATOM 188 N PRO A 15 6.249 -2.656 0.934 1.00 0.00 N ATOM 189 CA PRO A 15 7.006 -3.228 -0.183 1.00 0.00 C ATOM 190 C PRO A 15 6.248 -4.350 -0.894 1.00 0.00 C ATOM 191 O PRO A 15 6.365 -4.515 -2.107 1.00 0.00 O ATOM 192 CB PRO A 15 8.272 -3.787 0.483 1.00 0.00 C ATOM 193 CG PRO A 15 8.306 -3.160 1.830 1.00 0.00 C ATOM 194 CD PRO A 15 6.871 -2.988 2.221 1.00 0.00 C ATOM 0 HA PRO A 15 7.204 -2.483 -0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.233 -4.874 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.164 -3.537 -0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.836 -3.790 2.544 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.825 -2.202 1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.453 -3.896 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.739 -2.194 2.956 1.00 0.00 H new ATOM 202 N GLY A 16 5.489 -5.130 -0.129 1.00 0.00 N ATOM 203 CA GLY A 16 4.759 -6.249 -0.694 1.00 0.00 C ATOM 204 C GLY A 16 3.421 -5.839 -1.275 1.00 0.00 C ATOM 205 O GLY A 16 2.652 -6.678 -1.744 1.00 0.00 O ATOM 0 H GLY A 16 5.367 -5.005 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.362 -6.715 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.600 -7.001 0.078 1.00 0.00 H new ATOM 209 N CYS A 17 3.143 -4.547 -1.232 1.00 0.00 N ATOM 210 CA CYS A 17 1.896 -4.009 -1.742 1.00 0.00 C ATOM 211 C CYS A 17 1.981 -3.766 -3.244 1.00 0.00 C ATOM 212 O CYS A 17 2.995 -4.056 -3.880 1.00 0.00 O ATOM 213 CB CYS A 17 1.596 -2.697 -1.028 1.00 0.00 C ATOM 214 SG CYS A 17 -0.125 -2.110 -1.145 1.00 0.00 S ATOM 0 H CYS A 17 3.773 -3.845 -0.844 1.00 0.00 H new ATOM 0 HA CYS A 17 1.099 -4.730 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.851 -2.811 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.252 -1.926 -1.433 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.439 -1.468 -0.059 1.00 0.00 H new ATOM 219 N ASP A 18 0.949 -3.138 -3.775 1.00 0.00 N ATOM 220 CA ASP A 18 0.930 -2.735 -5.172 1.00 0.00 C ATOM 221 C ASP A 18 0.642 -1.240 -5.276 1.00 0.00 C ATOM 222 O ASP A 18 1.022 -0.587 -6.249 1.00 0.00 O ATOM 223 CB ASP A 18 -0.108 -3.547 -5.953 1.00 0.00 C ATOM 224 CG ASP A 18 -1.472 -2.892 -5.996 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.044 -2.631 -4.918 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.975 -2.633 -7.107 1.00 0.00 O ATOM 0 H ASP A 18 0.105 -2.893 -3.256 1.00 0.00 H new ATOM 0 HA ASP A 18 1.908 -2.933 -5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.249 -3.695 -6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.201 -4.535 -5.501 1.00 0.00 H new ATOM 231 N GLY A 19 0.061 -0.685 -4.216 1.00 0.00 N ATOM 232 CA GLY A 19 -0.163 0.746 -4.153 1.00 0.00 C ATOM 233 C GLY A 19 -1.538 1.165 -4.638 1.00 0.00 C ATOM 234 O GLY A 19 -1.862 2.355 -4.642 1.00 0.00 O ATOM 0 H GLY A 19 -0.259 -1.204 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.031 1.081 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.595 1.251 -4.752 1.00 0.00 H new ATOM 238 N SER A 20 -2.358 0.203 -5.028 1.00 0.00 N ATOM 239 CA SER A 20 -3.695 0.505 -5.514 1.00 0.00 C ATOM 240 C SER A 20 -4.754 -0.112 -4.608 1.00 0.00 C ATOM 241 O SER A 20 -4.490 -1.084 -3.903 1.00 0.00 O ATOM 242 CB SER A 20 -3.861 -0.002 -6.947 1.00 0.00 C ATOM 243 OG SER A 20 -2.603 -0.151 -7.586 1.00 0.00 O ATOM 0 H SER A 20 -2.123 -0.790 -5.018 1.00 0.00 H new ATOM 0 HA SER A 20 -3.828 1.587 -5.504 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.384 -0.958 -6.939 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.479 0.695 -7.513 1.00 0.00 H new ATOM 0 HG SER A 20 -2.461 -1.094 -7.813 1.00 0.00 H new ATOM 249 N GLY A 21 -5.951 0.460 -4.640 1.00 0.00 N ATOM 250 CA GLY A 21 -7.057 -0.051 -3.854 1.00 0.00 C ATOM 251 C GLY A 21 -6.871 0.138 -2.361 1.00 0.00 C ATOM 252 O GLY A 21 -5.958 0.832 -1.923 1.00 0.00 O ATOM 0 H GLY A 21 -6.177 1.279 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.975 0.448 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.184 -1.113 -4.066 1.00 0.00 H new ATOM 256 N HIS A 22 -7.722 -0.519 -1.592 1.00 0.00 N ATOM 257 CA HIS A 22 -7.665 -0.523 -0.133 1.00 0.00 C ATOM 258 C HIS A 22 -8.140 -1.869 0.390 1.00 0.00 C ATOM 259 O HIS A 22 -8.996 -2.500 -0.234 1.00 0.00 O ATOM 260 CB HIS A 22 -8.549 0.579 0.473 1.00 0.00 C ATOM 261 CG HIS A 22 -7.847 1.856 0.824 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.101 2.539 1.993 1.00 0.00 N ATOM 263 CD2 HIS A 22 -6.918 2.585 0.168 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.360 3.625 2.038 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.631 3.683 0.941 1.00 0.00 N ATOM 0 H HIS A 22 -8.489 -1.077 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.631 -0.338 0.158 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.348 0.807 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.021 0.186 1.373 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.762 2.247 2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.480 2.347 -0.790 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.350 4.348 2.840 1.00 0.00 H new ATOM 274 N ILE A 23 -7.668 -2.261 1.576 1.00 0.00 N ATOM 275 CA ILE A 23 -8.158 -3.479 2.230 1.00 0.00 C ATOM 276 C ILE A 23 -9.649 -3.308 2.501 1.00 0.00 C ATOM 277 O ILE A 23 -10.439 -4.253 2.427 1.00 0.00 O ATOM 278 CB ILE A 23 -7.375 -3.777 3.539 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.728 -5.165 3.472 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.258 -3.664 4.776 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.721 -6.307 3.418 1.00 0.00 C ATOM 0 H ILE A 23 -6.952 -1.758 2.101 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.999 -4.336 1.575 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.594 -3.022 3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.087 -5.213 2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.085 -5.297 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.667 -3.881 5.666 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.660 -2.653 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.079 -4.377 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.184 -7.254 3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.347 -6.287 4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.348 -6.202 2.533 1.00 0.00 H new ATOM 293 N THR A 24 -10.010 -2.042 2.580 1.00 0.00 N ATOM 294 CA THR A 24 -11.377 -1.586 2.614 1.00 0.00 C ATOM 295 C THR A 24 -12.209 -2.165 1.471 1.00 0.00 C ATOM 296 O THR A 24 -13.293 -2.710 1.680 1.00 0.00 O ATOM 297 CB THR A 24 -11.367 -0.066 2.457 1.00 0.00 C ATOM 298 OG1 THR A 24 -10.271 0.498 3.185 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.667 0.528 2.912 1.00 0.00 C ATOM 0 H THR A 24 -9.333 -1.280 2.624 1.00 0.00 H new ATOM 0 HA THR A 24 -11.819 -1.909 3.557 1.00 0.00 H new ATOM 0 HB THR A 24 -11.243 0.170 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.508 1.400 3.486 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.635 1.611 2.790 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.482 0.120 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.830 0.286 3.962 1.00 0.00 H new ATOM 307 N GLY A 25 -11.743 -1.924 0.255 1.00 0.00 N ATOM 308 CA GLY A 25 -12.486 -2.312 -0.925 1.00 0.00 C ATOM 309 C GLY A 25 -13.338 -1.173 -1.449 1.00 0.00 C ATOM 310 O GLY A 25 -14.336 -1.398 -2.130 1.00 0.00 O ATOM 0 H GLY A 25 -10.854 -1.462 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.793 -2.636 -1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.123 -3.165 -0.690 1.00 0.00 H new ATOM 314 N ASN A 26 -12.994 0.044 -1.042 1.00 0.00 N ATOM 315 CA ASN A 26 -13.788 1.220 -1.381 1.00 0.00 C ATOM 316 C ASN A 26 -12.936 2.320 -2.010 1.00 0.00 C ATOM 317 O ASN A 26 -13.392 3.451 -2.161 1.00 0.00 O ATOM 318 CB ASN A 26 -14.464 1.759 -0.121 1.00 0.00 C ATOM 319 CG ASN A 26 -15.825 1.146 0.101 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.654 1.092 -0.806 1.00 0.00 O ATOM 321 ND2 ASN A 26 -16.062 0.680 1.308 1.00 0.00 N ATOM 0 H ASN A 26 -12.169 0.242 -0.476 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.537 0.917 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.831 1.558 0.743 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.563 2.842 -0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.963 0.253 1.522 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.345 0.746 2.030 1.00 0.00 H new ATOM 328 N TYR A 27 -11.688 2.007 -2.332 1.00 0.00 N ATOM 329 CA TYR A 27 -10.785 3.000 -2.898 1.00 0.00 C ATOM 330 C TYR A 27 -10.206 2.511 -4.212 1.00 0.00 C ATOM 331 O TYR A 27 -10.283 1.321 -4.533 1.00 0.00 O ATOM 332 CB TYR A 27 -9.647 3.311 -1.923 1.00 0.00 C ATOM 333 CG TYR A 27 -10.030 4.252 -0.806 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.953 3.869 0.156 1.00 0.00 C ATOM 335 CD2 TYR A 27 -9.467 5.517 -0.709 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.309 4.719 1.183 1.00 0.00 C ATOM 337 CE2 TYR A 27 -9.814 6.375 0.316 1.00 0.00 C ATOM 338 CZ TYR A 27 -10.739 5.972 1.259 1.00 0.00 C ATOM 339 OH TYR A 27 -11.088 6.825 2.283 1.00 0.00 O ATOM 0 H TYR A 27 -11.280 1.080 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.359 3.909 -3.079 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.289 2.377 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.815 3.744 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.401 2.888 0.100 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.746 5.835 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.030 4.405 1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.365 7.355 0.380 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.595 7.667 2.190 1.00 0.00 H new ATOM 349 N ALA A 28 -9.573 3.414 -4.937 1.00 0.00 N ATOM 350 CA ALA A 28 -8.935 3.070 -6.191 1.00 0.00 C ATOM 351 C ALA A 28 -7.426 2.951 -6.014 1.00 0.00 C ATOM 352 O ALA A 28 -6.769 2.170 -6.708 1.00 0.00 O ATOM 353 CB ALA A 28 -9.263 4.107 -7.249 1.00 0.00 C ATOM 0 H ALA A 28 -9.488 4.396 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.318 2.103 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.777 3.836 -8.187 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.342 4.146 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.906 5.084 -6.924 1.00 0.00 H new ATOM 359 N SER A 29 -6.879 3.707 -5.065 1.00 0.00 N ATOM 360 CA SER A 29 -5.442 3.695 -4.813 1.00 0.00 C ATOM 361 C SER A 29 -5.111 4.391 -3.500 1.00 0.00 C ATOM 362 O SER A 29 -5.983 4.964 -2.847 1.00 0.00 O ATOM 363 CB SER A 29 -4.685 4.373 -5.967 1.00 0.00 C ATOM 364 OG SER A 29 -5.543 5.201 -6.739 1.00 0.00 O ATOM 0 H SER A 29 -7.409 4.334 -4.459 1.00 0.00 H new ATOM 0 HA SER A 29 -5.126 2.654 -4.743 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.867 4.970 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.239 3.612 -6.608 1.00 0.00 H new ATOM 0 HG SER A 29 -5.031 5.618 -7.463 1.00 0.00 H new ATOM 370 N HIS A 30 -3.844 4.317 -3.120 1.00 0.00 N ATOM 371 CA HIS A 30 -3.353 4.961 -1.917 1.00 0.00 C ATOM 372 C HIS A 30 -1.875 5.290 -2.082 1.00 0.00 C ATOM 373 O HIS A 30 -1.265 4.933 -3.090 1.00 0.00 O ATOM 374 CB HIS A 30 -3.570 4.075 -0.690 1.00 0.00 C ATOM 375 CG HIS A 30 -2.940 2.722 -0.786 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.465 1.665 -1.507 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.795 2.266 -0.232 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.630 0.623 -1.369 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.619 0.953 -0.609 1.00 0.00 N ATOM 0 H HIS A 30 -3.129 3.808 -3.639 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.913 5.884 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.173 4.586 0.187 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.641 3.953 -0.530 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.331 1.675 -2.046 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.130 2.835 0.400 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.773 -0.348 -1.821 1.00 0.00 H new ATOM 387 N ARG A 31 -1.322 6.016 -1.120 1.00 0.00 N ATOM 388 CA ARG A 31 0.063 6.464 -1.200 1.00 0.00 C ATOM 389 C ARG A 31 0.769 6.288 0.140 1.00 0.00 C ATOM 390 O ARG A 31 1.979 6.484 0.251 1.00 0.00 O ATOM 391 CB ARG A 31 0.131 7.937 -1.624 1.00 0.00 C ATOM 392 CG ARG A 31 -1.025 8.394 -2.503 1.00 0.00 C ATOM 393 CD ARG A 31 -0.575 8.666 -3.931 1.00 0.00 C ATOM 394 NE ARG A 31 -0.579 7.456 -4.755 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.290 7.312 -5.871 1.00 0.00 C ATOM 396 NH1 ARG A 31 -2.042 8.310 -6.319 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.237 6.172 -6.554 1.00 0.00 N ATOM 0 H ARG A 31 -1.811 6.308 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 31 0.567 5.852 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.159 8.559 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.066 8.106 -2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.803 7.631 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.466 9.298 -2.083 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.231 9.411 -4.381 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.429 9.091 -3.919 1.00 0.00 H new ATOM 0 HE ARG A 31 0.001 6.672 -4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.077 9.192 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.585 8.195 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.651 5.406 -6.223 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.783 6.064 -7.409 1.00 0.00 H new ATOM 411 N SER A 32 0.008 5.906 1.154 1.00 0.00 N ATOM 412 CA SER A 32 0.560 5.709 2.486 1.00 0.00 C ATOM 413 C SER A 32 -0.008 4.443 3.115 1.00 0.00 C ATOM 414 O SER A 32 -0.848 3.771 2.511 1.00 0.00 O ATOM 415 CB SER A 32 0.247 6.923 3.366 1.00 0.00 C ATOM 416 OG SER A 32 -0.479 7.911 2.645 1.00 0.00 O ATOM 0 H SER A 32 -0.993 5.726 1.080 1.00 0.00 H new ATOM 0 HA SER A 32 1.641 5.599 2.405 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.330 6.606 4.234 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.176 7.353 3.740 1.00 0.00 H new ATOM 0 HG SER A 32 -0.666 8.673 3.232 1.00 0.00 H new ATOM 422 N LEU A 33 0.408 4.149 4.345 1.00 0.00 N ATOM 423 CA LEU A 33 -0.085 2.987 5.072 1.00 0.00 C ATOM 424 C LEU A 33 -1.470 3.258 5.655 1.00 0.00 C ATOM 425 O LEU A 33 -1.712 3.064 6.845 1.00 0.00 O ATOM 426 CB LEU A 33 0.884 2.616 6.198 1.00 0.00 C ATOM 427 CG LEU A 33 1.732 1.376 5.932 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.700 1.129 7.078 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.845 0.164 5.715 1.00 0.00 C ATOM 0 H LEU A 33 1.090 4.706 4.860 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.158 2.156 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.548 3.461 6.379 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.312 2.458 7.113 1.00 0.00 H new ATOM 0 HG LEU A 33 2.313 1.547 5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.294 0.240 6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.360 1.989 7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.140 0.980 8.001 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.466 -0.712 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.238 -0.006 6.604 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.194 0.338 4.858 1.00 0.00 H new ATOM 441 N SER A 34 -2.365 3.743 4.811 1.00 0.00 N ATOM 442 CA SER A 34 -3.715 4.079 5.227 1.00 0.00 C ATOM 443 C SER A 34 -4.647 2.883 5.064 1.00 0.00 C ATOM 444 O SER A 34 -5.587 2.702 5.840 1.00 0.00 O ATOM 445 CB SER A 34 -4.231 5.251 4.396 1.00 0.00 C ATOM 446 OG SER A 34 -3.157 5.963 3.799 1.00 0.00 O ATOM 0 H SER A 34 -2.177 3.914 3.823 1.00 0.00 H new ATOM 0 HA SER A 34 -3.693 4.358 6.281 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.904 4.884 3.621 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.810 5.923 5.029 1.00 0.00 H new ATOM 0 HG SER A 34 -3.512 6.708 3.270 1.00 0.00 H new ATOM 452 N GLY A 35 -4.412 2.093 4.024 1.00 0.00 N ATOM 453 CA GLY A 35 -5.281 0.975 3.749 1.00 0.00 C ATOM 454 C GLY A 35 -4.738 0.054 2.684 1.00 0.00 C ATOM 455 O GLY A 35 -5.440 -0.262 1.727 1.00 0.00 O ATOM 0 H GLY A 35 -3.637 2.209 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.436 0.408 4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.256 1.348 3.436 1.00 0.00 H new ATOM 459 N CYS A 36 -3.507 -0.410 2.876 1.00 0.00 N ATOM 460 CA CYS A 36 -2.897 -1.381 1.974 1.00 0.00 C ATOM 461 C CYS A 36 -3.749 -2.652 1.895 1.00 0.00 C ATOM 462 O CYS A 36 -3.868 -3.384 2.873 1.00 0.00 O ATOM 463 CB CYS A 36 -1.490 -1.740 2.468 1.00 0.00 C ATOM 464 SG CYS A 36 -0.242 -0.439 2.208 1.00 0.00 S ATOM 0 H CYS A 36 -2.909 -0.127 3.653 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.833 -0.936 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.540 -1.970 3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.161 -2.647 1.961 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.552 0.255 1.154 1.00 0.00 H new ATOM 469 N PRO A 37 -4.352 -2.936 0.728 1.00 0.00 N ATOM 470 CA PRO A 37 -5.164 -4.138 0.539 1.00 0.00 C ATOM 471 C PRO A 37 -4.284 -5.362 0.338 1.00 0.00 C ATOM 472 O PRO A 37 -4.694 -6.493 0.595 1.00 0.00 O ATOM 473 CB PRO A 37 -5.964 -3.816 -0.718 1.00 0.00 C ATOM 474 CG PRO A 37 -5.065 -2.929 -1.506 1.00 0.00 C ATOM 475 CD PRO A 37 -4.276 -2.128 -0.502 1.00 0.00 C ATOM 0 HA PRO A 37 -5.795 -4.374 1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.217 -4.720 -1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.903 -3.318 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.402 -3.514 -2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.641 -2.274 -2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.245 -1.986 -0.825 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.704 -1.136 -0.356 1.00 0.00 H new ATOM 483 N ARG A 38 -3.014 -5.093 0.086 1.00 0.00 N ATOM 484 CA ARG A 38 -1.995 -6.121 0.045 1.00 0.00 C ATOM 485 C ARG A 38 -1.338 -6.205 1.412 1.00 0.00 C ATOM 486 O ARG A 38 -0.112 -6.242 1.533 1.00 0.00 O ATOM 487 CB ARG A 38 -0.961 -5.788 -1.030 1.00 0.00 C ATOM 488 CG ARG A 38 -1.281 -6.368 -2.390 1.00 0.00 C ATOM 489 CD ARG A 38 -2.146 -5.410 -3.168 1.00 0.00 C ATOM 490 NE ARG A 38 -3.495 -5.937 -3.377 1.00 0.00 N ATOM 491 CZ ARG A 38 -4.450 -5.314 -4.069 1.00 0.00 C ATOM 492 NH1 ARG A 38 -4.226 -4.123 -4.617 1.00 0.00 N ATOM 493 NH2 ARG A 38 -5.641 -5.883 -4.212 1.00 0.00 N ATOM 0 H ARG A 38 -2.663 -4.153 -0.096 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.442 -7.084 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.879 -4.705 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.013 -6.156 -0.709 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.359 -6.565 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.794 -7.323 -2.276 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.206 -4.461 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.683 -5.205 -4.133 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.720 -6.843 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.316 -3.676 -4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.965 -3.657 -5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.824 -6.795 -3.793 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.373 -5.408 -4.741 1.00 0.00 H new