USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 216 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 31 MET CE :methyl -163:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Set 2.1: A 16 CYS SG : rot -117:sc= 2.03 USER MOD Set 2.2: A 18 THR OG1 : rot -180:sc= 2.47 USER MOD Set 2.3: A 20 CYS SG : rot -103:sc= -0.0012 USER MOD Set 2.4: A 32 CYS SG : rot -135:sc= 0.806 USER MOD Set 2.5: A 35 CYS SG : rot 92:sc= 1.37 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.5!) USER MOD Single : A 28 THR OG1 : rot -32:sc= 0.82 USER MOD Single : A 29 ASN : amide:sc= -0.165 K(o=-0.16,f=-1.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.375 K(o=-0.37,f=-3.7!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.245 -0.483 2.519 1.00 0.00 N ATOM 175 CA MET A 14 -16.934 -0.143 3.070 1.00 0.00 C ATOM 176 C MET A 14 -16.432 1.174 2.466 1.00 0.00 C ATOM 177 O MET A 14 -15.747 1.174 1.442 1.00 0.00 O ATOM 178 CB MET A 14 -15.935 -1.287 2.772 1.00 0.00 C ATOM 179 CG MET A 14 -15.633 -2.082 4.051 1.00 0.00 C ATOM 180 SD MET A 14 -17.099 -3.016 4.560 1.00 0.00 S ATOM 181 CE MET A 14 -16.740 -3.048 6.334 1.00 0.00 C ATOM 0 HA MET A 14 -17.019 -0.017 4.149 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.349 -1.951 2.013 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.011 -0.875 2.366 1.00 0.00 H new ATOM 0 HG2 MET A 14 -14.800 -2.763 3.878 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.329 -1.403 4.848 1.00 0.00 H new ATOM 0 HE1 MET A 14 -17.531 -3.586 6.856 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.787 -3.550 6.503 1.00 0.00 H new ATOM 0 HE3 MET A 14 -16.685 -2.027 6.713 1.00 0.00 H new ATOM 191 N LEU A 15 -16.777 2.288 3.113 1.00 0.00 N ATOM 192 CA LEU A 15 -16.357 3.607 2.638 1.00 0.00 C ATOM 193 C LEU A 15 -14.873 3.835 2.952 1.00 0.00 C ATOM 194 O LEU A 15 -14.363 3.348 3.961 1.00 0.00 O ATOM 195 CB LEU A 15 -17.236 4.699 3.286 1.00 0.00 C ATOM 196 CG LEU A 15 -18.183 5.304 2.239 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.234 4.270 1.826 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.885 6.525 2.830 1.00 0.00 C ATOM 0 H LEU A 15 -17.342 2.304 3.962 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.484 3.659 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.813 4.273 4.107 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.605 5.480 3.712 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.603 5.599 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.902 4.707 1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.738 3.398 1.400 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.811 3.969 2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.557 6.954 2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.458 6.226 3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.141 7.268 3.118 1.00 0.00 H new ATOM 210 N CYS A 16 -14.182 4.569 2.067 1.00 0.00 N ATOM 211 CA CYS A 16 -12.741 4.854 2.230 1.00 0.00 C ATOM 212 C CYS A 16 -12.377 5.313 3.651 1.00 0.00 C ATOM 213 O CYS A 16 -13.082 6.125 4.256 1.00 0.00 O ATOM 214 CB CYS A 16 -12.301 5.931 1.233 1.00 0.00 C ATOM 215 SG CYS A 16 -10.500 5.875 1.041 1.00 0.00 S ATOM 0 H CYS A 16 -14.595 4.978 1.229 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.218 3.917 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.785 5.770 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.610 6.915 1.585 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.984 6.993 1.458 1.00 0.00 H new ATOM 220 N SER A 17 -11.266 4.780 4.165 1.00 0.00 N ATOM 221 CA SER A 17 -10.789 5.122 5.507 1.00 0.00 C ATOM 222 C SER A 17 -10.362 6.590 5.580 1.00 0.00 C ATOM 223 O SER A 17 -10.525 7.240 6.615 1.00 0.00 O ATOM 224 CB SER A 17 -9.600 4.233 5.882 1.00 0.00 C ATOM 225 OG SER A 17 -9.824 2.917 5.389 1.00 0.00 O ATOM 0 H SER A 17 -10.679 4.108 3.671 1.00 0.00 H new ATOM 0 HA SER A 17 -11.608 4.959 6.207 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.680 4.640 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.474 4.212 6.964 1.00 0.00 H new ATOM 0 HG SER A 17 -9.064 2.345 5.626 1.00 0.00 H new ATOM 231 N THR A 18 -9.815 7.104 4.473 1.00 0.00 N ATOM 232 CA THR A 18 -9.367 8.500 4.417 1.00 0.00 C ATOM 233 C THR A 18 -10.546 9.486 4.425 1.00 0.00 C ATOM 234 O THR A 18 -10.341 10.683 4.641 1.00 0.00 O ATOM 235 CB THR A 18 -8.527 8.731 3.156 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.314 8.452 2.007 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.300 7.819 3.174 1.00 0.00 C ATOM 0 H THR A 18 -9.673 6.579 3.610 1.00 0.00 H new ATOM 0 HA THR A 18 -8.767 8.682 5.309 1.00 0.00 H new ATOM 0 HB THR A 18 -8.197 9.770 3.128 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.776 8.594 1.200 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.708 7.988 2.275 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.696 8.040 4.054 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.621 6.778 3.206 1.00 0.00 H new ATOM 245 N GLY A 19 -11.773 8.988 4.202 1.00 0.00 N ATOM 246 CA GLY A 19 -12.958 9.845 4.198 1.00 0.00 C ATOM 247 C GLY A 19 -13.086 10.646 2.900 1.00 0.00 C ATOM 248 O GLY A 19 -13.697 11.719 2.895 1.00 0.00 O ATOM 0 H GLY A 19 -11.964 8.002 4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.849 9.232 4.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.911 10.531 5.044 1.00 0.00 H new ATOM 252 N CYS A 20 -12.510 10.135 1.804 1.00 0.00 N ATOM 253 CA CYS A 20 -12.576 10.839 0.521 1.00 0.00 C ATOM 254 C CYS A 20 -14.021 10.913 -0.020 1.00 0.00 C ATOM 255 O CYS A 20 -14.319 11.754 -0.869 1.00 0.00 O ATOM 256 CB CYS A 20 -11.630 10.186 -0.510 1.00 0.00 C ATOM 257 SG CYS A 20 -12.109 8.468 -0.829 1.00 0.00 S ATOM 0 H CYS A 20 -12.001 9.251 1.781 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.244 11.863 0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.653 10.753 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.605 10.220 -0.141 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.295 7.668 -0.207 1.00 0.00 H new ATOM 262 N GLY A 21 -14.912 10.039 0.479 1.00 0.00 N ATOM 263 CA GLY A 21 -16.313 10.037 0.038 1.00 0.00 C ATOM 264 C GLY A 21 -16.588 9.020 -1.082 1.00 0.00 C ATOM 265 O GLY A 21 -17.674 9.027 -1.664 1.00 0.00 O ATOM 0 H GLY A 21 -14.688 9.333 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.956 9.814 0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.580 11.035 -0.311 1.00 0.00 H new ATOM 269 N PHE A 22 -15.605 8.167 -1.398 1.00 0.00 N ATOM 270 CA PHE A 22 -15.759 7.178 -2.460 1.00 0.00 C ATOM 271 C PHE A 22 -15.981 5.781 -1.869 1.00 0.00 C ATOM 272 O PHE A 22 -16.129 5.630 -0.655 1.00 0.00 O ATOM 273 CB PHE A 22 -14.504 7.191 -3.344 1.00 0.00 C ATOM 274 CG PHE A 22 -14.520 8.421 -4.219 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.210 9.673 -3.676 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.837 8.304 -5.578 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.220 10.811 -4.494 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.847 9.441 -6.395 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.538 10.693 -5.854 1.00 0.00 C ATOM 0 H PHE A 22 -14.698 8.146 -0.931 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.632 7.430 -3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.608 7.185 -2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.471 6.293 -3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -13.963 9.762 -2.628 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -15.074 7.337 -5.996 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.983 11.778 -4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -15.093 9.351 -7.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.544 11.570 -6.485 1.00 0.00 H new ATOM 289 N TYR A 23 -15.993 4.767 -2.739 1.00 0.00 N ATOM 290 CA TYR A 23 -16.185 3.386 -2.306 1.00 0.00 C ATOM 291 C TYR A 23 -14.838 2.670 -2.159 1.00 0.00 C ATOM 292 O TYR A 23 -13.924 2.885 -2.959 1.00 0.00 O ATOM 293 CB TYR A 23 -17.060 2.643 -3.324 1.00 0.00 C ATOM 294 CG TYR A 23 -17.783 1.500 -2.645 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.748 1.771 -1.668 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.491 0.174 -2.995 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.424 0.719 -1.040 1.00 0.00 C ATOM 298 CE2 TYR A 23 -18.167 -0.879 -2.365 1.00 0.00 C ATOM 299 CZ TYR A 23 -19.133 -0.608 -1.388 1.00 0.00 C ATOM 300 OH TYR A 23 -19.800 -1.648 -0.771 1.00 0.00 O ATOM 0 H TYR A 23 -15.872 4.879 -3.746 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.680 3.392 -1.335 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.782 3.330 -3.766 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.443 2.262 -4.138 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.971 2.793 -1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.746 -0.035 -3.749 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -20.170 0.929 -0.287 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.943 -1.901 -2.633 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.479 -2.501 -1.130 1.00 0.00 H new ATOM 310 N GLY A 24 -14.731 1.816 -1.136 1.00 0.00 N ATOM 311 CA GLY A 24 -13.498 1.057 -0.887 1.00 0.00 C ATOM 312 C GLY A 24 -13.728 -0.442 -1.095 1.00 0.00 C ATOM 313 O GLY A 24 -14.853 -0.869 -1.357 1.00 0.00 O ATOM 0 H GLY A 24 -15.480 1.632 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.711 1.405 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.154 1.238 0.131 1.00 0.00 H new ATOM 317 N ASN A 25 -12.652 -1.237 -0.975 1.00 0.00 N ATOM 318 CA ASN A 25 -12.746 -2.692 -1.155 1.00 0.00 C ATOM 319 C ASN A 25 -12.172 -3.435 0.066 1.00 0.00 C ATOM 320 O ASN A 25 -11.152 -3.009 0.611 1.00 0.00 O ATOM 321 CB ASN A 25 -11.962 -3.117 -2.409 1.00 0.00 C ATOM 322 CG ASN A 25 -12.611 -4.343 -3.045 1.00 0.00 C ATOM 323 OD1 ASN A 25 -12.232 -5.472 -2.741 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.571 -4.186 -3.916 1.00 0.00 N ATOM 0 H ASN A 25 -11.715 -0.899 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.799 -2.950 -1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.936 -2.297 -3.126 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.929 -3.340 -2.143 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.008 -5.001 -4.346 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.884 -3.248 -4.167 1.00 0.00 H new ATOM 331 N PRO A 26 -12.778 -4.538 0.498 1.00 0.00 N ATOM 332 CA PRO A 26 -12.270 -5.322 1.666 1.00 0.00 C ATOM 333 C PRO A 26 -11.029 -6.150 1.329 1.00 0.00 C ATOM 334 O PRO A 26 -10.233 -6.461 2.218 1.00 0.00 O ATOM 335 CB PRO A 26 -13.447 -6.220 2.043 1.00 0.00 C ATOM 336 CG PRO A 26 -14.209 -6.417 0.777 1.00 0.00 C ATOM 337 CD PRO A 26 -14.007 -5.153 -0.060 1.00 0.00 C ATOM 0 HA PRO A 26 -11.948 -4.670 2.479 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.102 -7.172 2.447 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -14.068 -5.755 2.808 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.850 -7.296 0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -15.267 -6.579 0.983 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.889 -5.390 -1.117 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.861 -4.481 0.022 1.00 0.00 H new ATOM 345 N ARG A 27 -10.849 -6.484 0.045 1.00 0.00 N ATOM 346 CA ARG A 27 -9.672 -7.251 -0.384 1.00 0.00 C ATOM 347 C ARG A 27 -8.426 -6.360 -0.337 1.00 0.00 C ATOM 348 O ARG A 27 -7.326 -6.830 -0.041 1.00 0.00 O ATOM 349 CB ARG A 27 -9.864 -7.789 -1.808 1.00 0.00 C ATOM 350 CG ARG A 27 -11.170 -8.585 -1.888 1.00 0.00 C ATOM 351 CD ARG A 27 -11.517 -8.882 -3.350 1.00 0.00 C ATOM 352 NE ARG A 27 -12.973 -8.931 -3.516 1.00 0.00 N ATOM 353 CZ ARG A 27 -13.730 -9.921 -3.010 1.00 0.00 C ATOM 354 NH1 ARG A 27 -13.207 -10.927 -2.343 1.00 0.00 N ATOM 355 NH2 ARG A 27 -15.022 -9.883 -3.191 1.00 0.00 N ATOM 0 H ARG A 27 -11.494 -6.239 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.545 -8.095 0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.886 -6.963 -2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -9.022 -8.424 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.071 -9.518 -1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.978 -8.021 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.094 -8.113 -3.997 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.075 -9.832 -3.652 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.431 -8.183 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.199 -10.972 -2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -13.810 -11.662 -1.972 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.442 -9.111 -3.709 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.612 -10.625 -2.814 1.00 0.00 H new ATOM 369 N THR A 28 -8.626 -5.061 -0.595 1.00 0.00 N ATOM 370 CA THR A 28 -7.538 -4.098 -0.540 1.00 0.00 C ATOM 371 C THR A 28 -7.319 -3.717 0.939 1.00 0.00 C ATOM 372 O THR A 28 -7.633 -4.517 1.824 1.00 0.00 O ATOM 373 CB THR A 28 -7.877 -2.866 -1.417 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.959 -2.139 -0.839 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.251 -3.315 -2.837 1.00 0.00 C ATOM 0 H THR A 28 -9.531 -4.662 -0.842 1.00 0.00 H new ATOM 0 HA THR A 28 -6.616 -4.522 -0.937 1.00 0.00 H new ATOM 0 HB THR A 28 -7.001 -2.220 -1.469 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.561 -2.760 -0.378 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.487 -2.441 -3.444 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.412 -3.850 -3.282 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.119 -3.972 -2.794 1.00 0.00 H new ATOM 383 N ASN A 29 -6.804 -2.514 1.211 1.00 0.00 N ATOM 384 CA ASN A 29 -6.587 -2.065 2.588 1.00 0.00 C ATOM 385 C ASN A 29 -7.795 -1.286 3.123 1.00 0.00 C ATOM 386 O ASN A 29 -7.638 -0.407 3.978 1.00 0.00 O ATOM 387 CB ASN A 29 -5.322 -1.205 2.668 1.00 0.00 C ATOM 388 CG ASN A 29 -4.093 -2.110 2.706 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.873 -2.897 1.785 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.279 -2.053 3.723 1.00 0.00 N ATOM 0 H ASN A 29 -6.531 -1.837 0.499 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.460 -2.949 3.213 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.269 -0.537 1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.352 -0.577 3.558 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.460 -2.660 3.755 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.461 -1.401 4.486 1.00 0.00 H new ATOM 397 N GLY A 30 -8.998 -1.592 2.618 1.00 0.00 N ATOM 398 CA GLY A 30 -10.201 -0.890 3.057 1.00 0.00 C ATOM 399 C GLY A 30 -10.304 0.512 2.435 1.00 0.00 C ATOM 400 O GLY A 30 -11.114 1.324 2.883 1.00 0.00 O ATOM 0 H GLY A 30 -9.158 -2.313 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.081 -1.473 2.786 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.196 -0.806 4.144 1.00 0.00 H new ATOM 404 N MET A 31 -9.476 0.803 1.413 1.00 0.00 N ATOM 405 CA MET A 31 -9.493 2.115 0.766 1.00 0.00 C ATOM 406 C MET A 31 -9.868 1.997 -0.713 1.00 0.00 C ATOM 407 O MET A 31 -9.926 0.895 -1.263 1.00 0.00 O ATOM 408 CB MET A 31 -8.118 2.770 0.893 1.00 0.00 C ATOM 409 CG MET A 31 -7.881 3.174 2.348 1.00 0.00 C ATOM 410 SD MET A 31 -6.352 4.140 2.459 1.00 0.00 S ATOM 411 CE MET A 31 -5.541 3.160 3.745 1.00 0.00 C ATOM 0 H MET A 31 -8.796 0.149 1.026 1.00 0.00 H new ATOM 0 HA MET A 31 -10.244 2.729 1.263 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.342 2.079 0.565 1.00 0.00 H new ATOM 0 HB3 MET A 31 -8.059 3.646 0.247 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.723 3.760 2.717 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.811 2.287 2.977 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.725 3.736 4.182 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.264 2.909 4.521 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.144 2.244 3.308 1.00 0.00 H new ATOM 421 N CYS A 32 -10.149 3.145 -1.336 1.00 0.00 N ATOM 422 CA CYS A 32 -10.551 3.187 -2.737 1.00 0.00 C ATOM 423 C CYS A 32 -9.333 3.038 -3.678 1.00 0.00 C ATOM 424 O CYS A 32 -8.272 2.595 -3.250 1.00 0.00 O ATOM 425 CB CYS A 32 -11.343 4.489 -2.996 1.00 0.00 C ATOM 426 SG CYS A 32 -10.271 5.956 -2.902 1.00 0.00 S ATOM 0 H CYS A 32 -10.104 4.059 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.202 2.340 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.810 4.442 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.147 4.578 -2.265 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.864 6.883 -2.209 1.00 0.00 H new ATOM 431 N SER A 33 -9.511 3.383 -4.959 1.00 0.00 N ATOM 432 CA SER A 33 -8.437 3.254 -5.955 1.00 0.00 C ATOM 433 C SER A 33 -7.346 4.327 -5.813 1.00 0.00 C ATOM 434 O SER A 33 -6.155 4.020 -5.907 1.00 0.00 O ATOM 435 CB SER A 33 -9.039 3.316 -7.365 1.00 0.00 C ATOM 436 OG SER A 33 -8.373 2.384 -8.204 1.00 0.00 O ATOM 0 H SER A 33 -10.386 3.753 -5.331 1.00 0.00 H new ATOM 0 HA SER A 33 -7.956 2.291 -5.781 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.105 3.091 -7.327 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.940 4.323 -7.771 1.00 0.00 H new ATOM 0 HG SER A 33 -8.758 2.421 -9.105 1.00 0.00 H new ATOM 442 N VAL A 34 -7.756 5.582 -5.636 1.00 0.00 N ATOM 443 CA VAL A 34 -6.801 6.699 -5.534 1.00 0.00 C ATOM 444 C VAL A 34 -6.017 6.662 -4.216 1.00 0.00 C ATOM 445 O VAL A 34 -4.784 6.650 -4.222 1.00 0.00 O ATOM 446 CB VAL A 34 -7.549 8.044 -5.650 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.546 9.200 -5.754 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.425 8.044 -6.904 1.00 0.00 C ATOM 0 H VAL A 34 -8.736 5.856 -5.560 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.089 6.597 -6.353 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.168 8.173 -4.762 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.086 10.144 -5.835 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.917 9.217 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.922 9.062 -6.637 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.951 8.996 -6.981 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.799 7.903 -7.785 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.151 7.233 -6.841 1.00 0.00 H new ATOM 458 N CYS A 35 -6.742 6.677 -3.098 1.00 0.00 N ATOM 459 CA CYS A 35 -6.123 6.678 -1.766 1.00 0.00 C ATOM 460 C CYS A 35 -5.228 5.454 -1.536 1.00 0.00 C ATOM 461 O CYS A 35 -4.208 5.555 -0.854 1.00 0.00 O ATOM 462 CB CYS A 35 -7.207 6.712 -0.678 1.00 0.00 C ATOM 463 SG CYS A 35 -8.238 8.194 -0.857 1.00 0.00 S ATOM 0 H CYS A 35 -7.762 6.689 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.499 7.570 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.828 5.819 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.742 6.702 0.308 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.262 7.922 -1.610 1.00 0.00 H new ATOM 468 N TYR A 36 -5.623 4.305 -2.091 1.00 0.00 N ATOM 469 CA TYR A 36 -4.847 3.072 -1.916 1.00 0.00 C ATOM 470 C TYR A 36 -3.483 3.160 -2.611 1.00 0.00 C ATOM 471 O TYR A 36 -2.521 2.537 -2.157 1.00 0.00 O ATOM 472 CB TYR A 36 -5.646 1.868 -2.457 1.00 0.00 C ATOM 473 CG TYR A 36 -4.930 0.552 -2.182 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.450 0.255 -0.897 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.760 -0.373 -3.219 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.802 -0.962 -0.654 1.00 0.00 C ATOM 477 CE2 TYR A 36 -4.111 -1.590 -2.975 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.633 -1.885 -1.693 1.00 0.00 C ATOM 479 OH TYR A 36 -2.998 -3.086 -1.451 1.00 0.00 O ATOM 0 H TYR A 36 -6.464 4.201 -2.658 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.665 2.936 -0.850 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.634 1.849 -1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.797 1.983 -3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.581 0.966 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.130 -0.148 -4.208 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.432 -1.189 0.335 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.979 -2.301 -3.777 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.965 -3.611 -2.278 1.00 0.00 H new ATOM 489 N LYS A 37 -3.402 3.929 -3.699 1.00 0.00 N ATOM 490 CA LYS A 37 -2.143 4.076 -4.433 1.00 0.00 C ATOM 491 C LYS A 37 -1.189 5.005 -3.685 1.00 0.00 C ATOM 492 O LYS A 37 -0.016 4.678 -3.494 1.00 0.00 O ATOM 493 CB LYS A 37 -2.425 4.632 -5.830 1.00 0.00 C ATOM 494 CG LYS A 37 -1.305 4.232 -6.793 1.00 0.00 C ATOM 495 CD LYS A 37 -1.321 5.173 -7.997 1.00 0.00 C ATOM 496 CE LYS A 37 0.018 5.102 -8.730 1.00 0.00 C ATOM 497 NZ LYS A 37 -0.033 5.975 -9.937 1.00 0.00 N ATOM 0 H LYS A 37 -4.185 4.455 -4.088 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.672 3.097 -4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.380 4.254 -6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.508 5.718 -5.787 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.340 4.283 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.440 3.201 -7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.131 4.899 -8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.512 6.195 -7.669 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.824 5.422 -8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.233 4.073 -9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.877 5.928 -10.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.793 5.650 -10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.219 6.956 -9.648 1.00 0.00 H new ATOM 511 N GLU A 38 -1.703 6.164 -3.255 1.00 0.00 N ATOM 512 CA GLU A 38 -0.889 7.139 -2.519 1.00 0.00 C ATOM 513 C GLU A 38 -0.394 6.545 -1.199 1.00 0.00 C ATOM 514 O GLU A 38 0.730 6.809 -0.769 1.00 0.00 O ATOM 515 CB GLU A 38 -1.717 8.392 -2.221 1.00 0.00 C ATOM 516 CG GLU A 38 -2.057 9.117 -3.524 1.00 0.00 C ATOM 517 CD GLU A 38 -0.858 9.935 -3.995 1.00 0.00 C ATOM 518 OE1 GLU A 38 -0.028 9.383 -4.698 1.00 0.00 O ATOM 519 OE2 GLU A 38 -0.789 11.101 -3.643 1.00 0.00 O ATOM 0 H GLU A 38 -2.671 6.448 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.030 7.400 -3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.633 8.117 -1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.161 9.057 -1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.337 8.394 -4.290 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.916 9.770 -3.373 1.00 0.00 H new ATOM 526 N HIS A 39 -1.258 5.755 -0.560 1.00 0.00 N ATOM 527 CA HIS A 39 -0.934 5.127 0.725 1.00 0.00 C ATOM 528 C HIS A 39 0.272 4.189 0.625 1.00 0.00 C ATOM 529 O HIS A 39 1.187 4.258 1.449 1.00 0.00 O ATOM 530 CB HIS A 39 -2.147 4.334 1.220 1.00 0.00 C ATOM 531 CG HIS A 39 -2.037 4.109 2.699 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.214 5.130 3.618 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.783 2.980 3.430 1.00 0.00 C ATOM 534 CE1 HIS A 39 -2.066 4.594 4.844 1.00 0.00 C ATOM 535 NE2 HIS A 39 -1.803 3.287 4.785 1.00 0.00 N ATOM 0 H HIS A 39 -2.190 5.534 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.679 5.922 1.425 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.065 4.876 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.204 3.377 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.596 2.000 3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.150 5.154 5.764 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.650 2.650 5.567 1.00 0.00 H new ATOM 544 N LEU A 40 0.259 3.302 -0.373 1.00 0.00 N ATOM 545 CA LEU A 40 1.350 2.335 -0.557 1.00 0.00 C ATOM 546 C LEU A 40 2.699 3.036 -0.768 1.00 0.00 C ATOM 547 O LEU A 40 3.747 2.477 -0.432 1.00 0.00 O ATOM 548 CB LEU A 40 1.029 1.405 -1.748 1.00 0.00 C ATOM 549 CG LEU A 40 0.582 0.032 -1.231 1.00 0.00 C ATOM 550 CD1 LEU A 40 -0.809 0.149 -0.602 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.536 -0.965 -2.390 1.00 0.00 C ATOM 0 H LEU A 40 -0.489 3.231 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 40 1.433 1.740 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.244 1.845 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.908 1.296 -2.383 1.00 0.00 H new ATOM 0 HG LEU A 40 1.291 -0.319 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.126 -0.827 -0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.775 0.855 0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.518 0.503 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.218 -1.939 -2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.170 -0.615 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.527 -1.052 -2.835 1.00 0.00 H new ATOM 563 N GLN A 41 2.673 4.254 -1.319 1.00 0.00 N ATOM 564 CA GLN A 41 3.907 5.017 -1.564 1.00 0.00 C ATOM 565 C GLN A 41 4.671 5.278 -0.258 1.00 0.00 C ATOM 566 O GLN A 41 5.895 5.144 -0.215 1.00 0.00 O ATOM 567 CB GLN A 41 3.559 6.352 -2.234 1.00 0.00 C ATOM 568 CG GLN A 41 4.784 6.911 -2.961 1.00 0.00 C ATOM 569 CD GLN A 41 4.913 6.270 -4.339 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.650 5.079 -4.497 1.00 0.00 O ATOM 571 NE2 GLN A 41 5.304 6.995 -5.354 1.00 0.00 N ATOM 0 H GLN A 41 1.818 4.732 -1.603 1.00 0.00 H new ATOM 0 HA GLN A 41 4.548 4.428 -2.219 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.741 6.211 -2.940 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.214 7.065 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.695 7.993 -3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.683 6.718 -2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.522 7.983 -5.221 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.391 6.573 -6.279 1.00 0.00 H new ATOM 580 N ARG A 42 3.938 5.648 0.797 1.00 0.00 N ATOM 581 CA ARG A 42 4.553 5.925 2.102 1.00 0.00 C ATOM 582 C ARG A 42 5.090 4.640 2.747 1.00 0.00 C ATOM 583 O ARG A 42 6.062 4.683 3.501 1.00 0.00 O ATOM 584 CB ARG A 42 3.531 6.585 3.036 1.00 0.00 C ATOM 585 CG ARG A 42 4.257 7.326 4.166 1.00 0.00 C ATOM 586 CD ARG A 42 4.826 8.644 3.632 1.00 0.00 C ATOM 587 NE ARG A 42 5.359 9.464 4.731 1.00 0.00 N ATOM 588 CZ ARG A 42 5.892 10.685 4.532 1.00 0.00 C ATOM 589 NH1 ARG A 42 5.899 11.252 3.346 1.00 0.00 N ATOM 590 NH2 ARG A 42 6.404 11.332 5.543 1.00 0.00 N ATOM 0 H ARG A 42 2.925 5.762 0.775 1.00 0.00 H new ATOM 0 HA ARG A 42 5.391 6.604 1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.909 7.281 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.866 5.829 3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.568 7.522 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.060 6.706 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.615 8.439 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.047 9.195 3.105 1.00 0.00 H new ATOM 0 HE ARG A 42 5.324 9.094 5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.494 10.766 2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.310 12.178 3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.398 10.913 6.473 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.810 12.257 5.403 1.00 0.00 H new ATOM 604 N GLN A 43 4.454 3.502 2.444 1.00 0.00 N ATOM 605 CA GLN A 43 4.881 2.213 3.000 1.00 0.00 C ATOM 606 C GLN A 43 6.278 1.825 2.495 1.00 0.00 C ATOM 607 O GLN A 43 7.100 1.314 3.257 1.00 0.00 O ATOM 608 CB GLN A 43 3.871 1.119 2.606 1.00 0.00 C ATOM 609 CG GLN A 43 3.788 0.046 3.705 1.00 0.00 C ATOM 610 CD GLN A 43 2.642 0.359 4.662 1.00 0.00 C ATOM 611 OE1 GLN A 43 1.473 0.270 4.280 1.00 0.00 O ATOM 612 NE2 GLN A 43 2.902 0.724 5.888 1.00 0.00 N ATOM 0 H GLN A 43 3.648 3.447 1.822 1.00 0.00 H new ATOM 0 HA GLN A 43 4.923 2.308 4.085 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.888 1.563 2.447 1.00 0.00 H new ATOM 0 HB3 GLN A 43 4.170 0.661 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.638 -0.935 3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 43 4.729 0.004 4.254 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.869 0.798 6.204 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.138 0.936 6.530 1.00 0.00 H new