USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=13 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 -118:sc= -0.669 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -4.34 X(o=-5,f=-4.6) USER MOD Set 2.1: A 16 CYS SG : rot -118:sc= 1.46 USER MOD Set 2.2: A 18 THR OG1 : rot -179:sc= 2.34 USER MOD Set 2.3: A 20 CYS SG : rot -105:sc= 0.846 USER MOD Set 2.4: A 32 CYS SG : rot -131:sc= 0.924 USER MOD Set 2.5: A 35 CYS SG : rot 95:sc= 1.34 USER MOD Single : A 14 MET CE :methyl 176:sc= 0 (180deg=-0.00352) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.08 F(o=-1.7,f=-1.1) USER MOD Single : A 28 THR OG1 : rot -27:sc= 0.147 USER MOD Single : A 29 ASN : amide:sc= -0.124 X(o=-0.12,f=0) 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= -0.711 K(o=-0.71,f=-4.3!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.982 -1.168 2.329 1.00 0.00 N ATOM 175 CA MET A 14 -16.642 -0.789 2.770 1.00 0.00 C ATOM 176 C MET A 14 -16.247 0.572 2.188 1.00 0.00 C ATOM 177 O MET A 14 -15.541 0.651 1.179 1.00 0.00 O ATOM 178 CB MET A 14 -15.628 -1.866 2.349 1.00 0.00 C ATOM 179 CG MET A 14 -15.548 -2.951 3.427 1.00 0.00 C ATOM 180 SD MET A 14 -14.454 -2.398 4.763 1.00 0.00 S ATOM 181 CE MET A 14 -15.657 -2.478 6.114 1.00 0.00 C ATOM 0 HA MET A 14 -16.642 -0.708 3.857 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.925 -2.307 1.397 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.647 -1.416 2.199 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.542 -3.161 3.821 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.173 -3.879 2.996 1.00 0.00 H new ATOM 0 HE1 MET A 14 -15.163 -2.240 7.056 1.00 0.00 H new ATOM 0 HE2 MET A 14 -16.456 -1.760 5.932 1.00 0.00 H new ATOM 0 HE3 MET A 14 -16.077 -3.482 6.168 1.00 0.00 H new ATOM 191 N LEU A 15 -16.698 1.643 2.845 1.00 0.00 N ATOM 192 CA LEU A 15 -16.381 2.999 2.404 1.00 0.00 C ATOM 193 C LEU A 15 -14.934 3.326 2.763 1.00 0.00 C ATOM 194 O LEU A 15 -14.416 2.841 3.768 1.00 0.00 O ATOM 195 CB LEU A 15 -17.347 4.005 3.068 1.00 0.00 C ATOM 196 CG LEU A 15 -18.088 4.824 2.002 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.044 3.915 1.223 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.888 5.930 2.692 1.00 0.00 C ATOM 0 H LEU A 15 -17.281 1.596 3.680 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.499 3.069 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -18.066 3.471 3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.790 4.673 3.726 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.368 5.262 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.568 4.500 0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.477 3.121 0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.769 3.476 1.909 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.418 6.517 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.607 5.484 3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.209 6.578 3.247 1.00 0.00 H new ATOM 210 N CYS A 16 -14.275 4.129 1.920 1.00 0.00 N ATOM 211 CA CYS A 16 -12.869 4.496 2.134 1.00 0.00 C ATOM 212 C CYS A 16 -12.583 4.983 3.562 1.00 0.00 C ATOM 213 O CYS A 16 -13.210 5.924 4.055 1.00 0.00 O ATOM 214 CB CYS A 16 -12.453 5.587 1.150 1.00 0.00 C ATOM 215 SG CYS A 16 -10.652 5.587 1.000 1.00 0.00 S ATOM 0 H CYS A 16 -14.692 4.537 1.083 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.289 3.587 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.912 5.412 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.802 6.560 1.496 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.183 6.729 1.408 1.00 0.00 H new ATOM 220 N SER A 17 -11.616 4.323 4.205 1.00 0.00 N ATOM 221 CA SER A 17 -11.220 4.671 5.573 1.00 0.00 C ATOM 222 C SER A 17 -10.657 6.095 5.657 1.00 0.00 C ATOM 223 O SER A 17 -10.733 6.730 6.712 1.00 0.00 O ATOM 224 CB SER A 17 -10.164 3.683 6.076 1.00 0.00 C ATOM 225 OG SER A 17 -10.794 2.446 6.391 1.00 0.00 O ATOM 0 H SER A 17 -11.093 3.546 3.801 1.00 0.00 H new ATOM 0 HA SER A 17 -12.112 4.619 6.197 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.398 3.532 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.663 4.085 6.957 1.00 0.00 H new ATOM 0 HG SER A 17 -10.122 1.809 6.712 1.00 0.00 H new ATOM 231 N THR A 18 -10.089 6.585 4.551 1.00 0.00 N ATOM 232 CA THR A 18 -9.511 7.932 4.526 1.00 0.00 C ATOM 233 C THR A 18 -10.593 9.023 4.572 1.00 0.00 C ATOM 234 O THR A 18 -10.303 10.157 4.956 1.00 0.00 O ATOM 235 CB THR A 18 -8.641 8.115 3.275 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.453 8.033 2.117 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.563 7.024 3.231 1.00 0.00 C ATOM 0 H THR A 18 -10.017 6.076 3.670 1.00 0.00 H new ATOM 0 HA THR A 18 -8.894 8.036 5.418 1.00 0.00 H new ATOM 0 HB THR A 18 -8.160 9.092 3.309 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.896 8.143 1.318 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.947 7.157 2.342 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.937 7.095 4.120 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.039 6.044 3.200 1.00 0.00 H new ATOM 245 N GLY A 19 -11.837 8.682 4.201 1.00 0.00 N ATOM 246 CA GLY A 19 -12.934 9.651 4.230 1.00 0.00 C ATOM 247 C GLY A 19 -12.985 10.489 2.957 1.00 0.00 C ATOM 248 O GLY A 19 -13.349 11.667 3.000 1.00 0.00 O ATOM 0 H GLY A 19 -12.103 7.751 3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.880 9.125 4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.816 10.307 5.092 1.00 0.00 H new ATOM 252 N CYS A 20 -12.626 9.878 1.825 1.00 0.00 N ATOM 253 CA CYS A 20 -12.647 10.587 0.543 1.00 0.00 C ATOM 254 C CYS A 20 -14.079 10.687 -0.034 1.00 0.00 C ATOM 255 O CYS A 20 -14.337 11.521 -0.902 1.00 0.00 O ATOM 256 CB CYS A 20 -11.691 9.908 -0.462 1.00 0.00 C ATOM 257 SG CYS A 20 -12.249 8.225 -0.843 1.00 0.00 S ATOM 0 H CYS A 20 -12.321 8.906 1.769 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.301 11.605 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.642 10.496 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.683 9.877 -0.048 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.481 7.366 -0.241 1.00 0.00 H new ATOM 262 N GLY A 21 -15.008 9.855 0.474 1.00 0.00 N ATOM 263 CA GLY A 21 -16.401 9.894 0.016 1.00 0.00 C ATOM 264 C GLY A 21 -16.719 8.868 -1.085 1.00 0.00 C ATOM 265 O GLY A 21 -17.823 8.884 -1.634 1.00 0.00 O ATOM 0 H GLY A 21 -14.818 9.157 1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.059 9.716 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.624 10.894 -0.356 1.00 0.00 H new ATOM 269 N PHE A 22 -15.767 7.982 -1.412 1.00 0.00 N ATOM 270 CA PHE A 22 -15.981 6.970 -2.453 1.00 0.00 C ATOM 271 C PHE A 22 -15.926 5.553 -1.872 1.00 0.00 C ATOM 272 O PHE A 22 -15.510 5.358 -0.733 1.00 0.00 O ATOM 273 CB PHE A 22 -14.933 7.122 -3.552 1.00 0.00 C ATOM 274 CG PHE A 22 -15.141 8.437 -4.268 1.00 0.00 C ATOM 275 CD1 PHE A 22 -16.185 8.571 -5.191 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.291 9.520 -4.009 1.00 0.00 C ATOM 277 CE1 PHE A 22 -16.381 9.786 -5.856 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.486 10.738 -4.676 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.533 10.868 -5.600 1.00 0.00 C ATOM 0 H PHE A 22 -14.847 7.947 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.974 7.125 -2.874 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.932 7.084 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -15.009 6.295 -4.258 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.840 7.735 -5.390 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.486 9.417 -3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -17.187 9.888 -6.567 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.831 11.574 -4.479 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.685 11.805 -6.115 1.00 0.00 H new ATOM 289 N TYR A 23 -16.358 4.573 -2.672 1.00 0.00 N ATOM 290 CA TYR A 23 -16.370 3.169 -2.239 1.00 0.00 C ATOM 291 C TYR A 23 -14.951 2.605 -2.104 1.00 0.00 C ATOM 292 O TYR A 23 -14.062 2.944 -2.888 1.00 0.00 O ATOM 293 CB TYR A 23 -17.158 2.324 -3.250 1.00 0.00 C ATOM 294 CG TYR A 23 -17.695 1.073 -2.583 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.536 1.171 -1.463 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.354 -0.183 -3.093 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.029 0.009 -0.856 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.849 -1.344 -2.488 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.687 -1.249 -1.369 1.00 0.00 C ATOM 300 OH TYR A 23 -19.171 -2.396 -0.770 1.00 0.00 O ATOM 0 H TYR A 23 -16.703 4.724 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.846 3.127 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.982 2.909 -3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.514 2.051 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.802 2.141 -1.070 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.708 -0.258 -3.955 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.673 0.083 0.008 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.585 -2.314 -2.884 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.838 -3.182 -1.252 1.00 0.00 H new ATOM 310 N GLY A 24 -14.757 1.739 -1.102 1.00 0.00 N ATOM 311 CA GLY A 24 -13.453 1.113 -0.851 1.00 0.00 C ATOM 312 C GLY A 24 -13.522 -0.399 -1.079 1.00 0.00 C ATOM 313 O GLY A 24 -14.608 -0.953 -1.266 1.00 0.00 O ATOM 0 H GLY A 24 -15.489 1.455 -0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.702 1.550 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.138 1.317 0.172 1.00 0.00 H new ATOM 317 N ASN A 25 -12.356 -1.064 -1.063 1.00 0.00 N ATOM 318 CA ASN A 25 -12.296 -2.519 -1.272 1.00 0.00 C ATOM 319 C ASN A 25 -11.720 -3.236 -0.040 1.00 0.00 C ATOM 320 O ASN A 25 -10.760 -2.746 0.559 1.00 0.00 O ATOM 321 CB ASN A 25 -11.417 -2.847 -2.483 1.00 0.00 C ATOM 322 CG ASN A 25 -11.862 -4.166 -3.108 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.043 -5.178 -3.128 1.00 0.00 O flip ATOM 324 ND2 ASN A 25 -12.990 -4.277 -3.588 1.00 0.00 N flip ATOM 0 H ASN A 25 -11.450 -0.622 -0.909 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.315 -2.865 -1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.483 -2.046 -3.219 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.373 -2.914 -2.178 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.631 -3.484 -3.572 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.283 -5.162 -4.002 1.00 0.00 H new ATOM 331 N PRO A 26 -12.270 -4.384 0.350 1.00 0.00 N ATOM 332 CA PRO A 26 -11.766 -5.146 1.526 1.00 0.00 C ATOM 333 C PRO A 26 -10.505 -5.954 1.224 1.00 0.00 C ATOM 334 O PRO A 26 -9.712 -6.220 2.130 1.00 0.00 O ATOM 335 CB PRO A 26 -12.931 -6.049 1.907 1.00 0.00 C ATOM 336 CG PRO A 26 -13.697 -6.276 0.646 1.00 0.00 C ATOM 337 CD PRO A 26 -13.415 -5.085 -0.277 1.00 0.00 C ATOM 0 HA PRO A 26 -11.462 -4.479 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.576 -6.991 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.557 -5.581 2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.392 -7.210 0.173 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.764 -6.358 0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.172 -5.416 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.284 -4.431 -0.356 1.00 0.00 H new ATOM 345 N ARG A 27 -10.304 -6.320 -0.049 1.00 0.00 N ATOM 346 CA ARG A 27 -9.107 -7.068 -0.435 1.00 0.00 C ATOM 347 C ARG A 27 -7.902 -6.123 -0.430 1.00 0.00 C ATOM 348 O ARG A 27 -6.793 -6.530 -0.081 1.00 0.00 O ATOM 349 CB ARG A 27 -9.279 -7.719 -1.818 1.00 0.00 C ATOM 350 CG ARG A 27 -10.552 -8.585 -1.841 1.00 0.00 C ATOM 351 CD ARG A 27 -10.264 -9.972 -1.252 1.00 0.00 C ATOM 352 NE ARG A 27 -11.477 -10.801 -1.282 1.00 0.00 N ATOM 353 CZ ARG A 27 -11.565 -11.996 -0.667 1.00 0.00 C ATOM 354 NH1 ARG A 27 -10.565 -12.499 0.023 1.00 0.00 N ATOM 355 NH2 ARG A 27 -12.678 -12.677 -0.758 1.00 0.00 N ATOM 0 H ARG A 27 -10.945 -6.113 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.944 -7.871 0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.340 -6.948 -2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.408 -8.332 -2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.342 -8.097 -1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.913 -8.685 -2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.470 -10.457 -1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.909 -9.872 -0.226 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.290 -10.455 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.690 -11.981 0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.664 -13.407 0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.464 -12.301 -1.289 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.760 -13.584 -0.298 1.00 0.00 H new ATOM 369 N THR A 28 -8.140 -4.845 -0.775 1.00 0.00 N ATOM 370 CA THR A 28 -7.079 -3.840 -0.757 1.00 0.00 C ATOM 371 C THR A 28 -6.794 -3.481 0.716 1.00 0.00 C ATOM 372 O THR A 28 -7.077 -4.289 1.604 1.00 0.00 O ATOM 373 CB THR A 28 -7.512 -2.600 -1.561 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.632 -1.998 -0.930 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.884 -2.998 -2.990 1.00 0.00 C ATOM 0 H THR A 28 -9.052 -4.492 -1.066 1.00 0.00 H new ATOM 0 HA THR A 28 -6.172 -4.227 -1.221 1.00 0.00 H new ATOM 0 HB THR A 28 -6.684 -1.893 -1.597 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.130 -2.678 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.188 -2.112 -3.547 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.022 -3.454 -3.477 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.707 -3.712 -2.966 1.00 0.00 H new ATOM 383 N ASN A 29 -6.249 -2.284 0.983 1.00 0.00 N ATOM 384 CA ASN A 29 -5.954 -1.862 2.354 1.00 0.00 C ATOM 385 C ASN A 29 -7.153 -1.125 2.988 1.00 0.00 C ATOM 386 O ASN A 29 -6.959 -0.309 3.891 1.00 0.00 O ATOM 387 CB ASN A 29 -4.722 -0.932 2.342 1.00 0.00 C ATOM 388 CG ASN A 29 -3.431 -1.731 2.538 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.523 -1.276 3.236 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.289 -2.894 1.959 1.00 0.00 N ATOM 0 H ASN A 29 -6.006 -1.597 0.269 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.752 -2.750 2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.679 -0.391 1.397 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.816 -0.187 3.132 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.427 -3.425 2.085 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.040 -3.271 1.381 1.00 0.00 H new ATOM 397 N GLY A 30 -8.384 -1.407 2.527 1.00 0.00 N ATOM 398 CA GLY A 30 -9.570 -0.739 3.065 1.00 0.00 C ATOM 399 C GLY A 30 -9.776 0.644 2.423 1.00 0.00 C ATOM 400 O GLY A 30 -10.591 1.435 2.902 1.00 0.00 O ATOM 0 H GLY A 30 -8.577 -2.086 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.450 -1.358 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.469 -0.629 4.145 1.00 0.00 H new ATOM 404 N MET A 31 -9.025 0.944 1.347 1.00 0.00 N ATOM 405 CA MET A 31 -9.123 2.232 0.668 1.00 0.00 C ATOM 406 C MET A 31 -9.540 2.039 -0.792 1.00 0.00 C ATOM 407 O MET A 31 -9.461 0.935 -1.331 1.00 0.00 O ATOM 408 CB MET A 31 -7.763 2.937 0.719 1.00 0.00 C ATOM 409 CG MET A 31 -7.620 3.723 2.024 1.00 0.00 C ATOM 410 SD MET A 31 -7.408 2.592 3.422 1.00 0.00 S ATOM 411 CE MET A 31 -5.967 3.390 4.169 1.00 0.00 C ATOM 0 H MET A 31 -8.345 0.305 0.935 1.00 0.00 H new ATOM 0 HA MET A 31 -9.876 2.838 1.171 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.962 2.202 0.640 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.663 3.611 -0.132 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.765 4.395 1.959 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.502 4.344 2.181 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.125 2.698 4.165 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.707 4.281 3.597 1.00 0.00 H new ATOM 0 HE3 MET A 31 -6.199 3.673 5.196 1.00 0.00 H new ATOM 421 N CYS A 32 -9.995 3.128 -1.415 1.00 0.00 N ATOM 422 CA CYS A 32 -10.436 3.102 -2.799 1.00 0.00 C ATOM 423 C CYS A 32 -9.214 3.022 -3.734 1.00 0.00 C ATOM 424 O CYS A 32 -8.147 2.581 -3.306 1.00 0.00 O ATOM 425 CB CYS A 32 -11.330 4.341 -3.080 1.00 0.00 C ATOM 426 SG CYS A 32 -10.373 5.879 -2.976 1.00 0.00 S ATOM 0 H CYS A 32 -10.065 4.044 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.041 2.216 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.776 4.254 -4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.150 4.371 -2.363 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.006 6.735 -2.230 1.00 0.00 H new ATOM 431 N SER A 33 -9.378 3.422 -4.999 1.00 0.00 N ATOM 432 CA SER A 33 -8.278 3.356 -5.967 1.00 0.00 C ATOM 433 C SER A 33 -7.232 4.461 -5.757 1.00 0.00 C ATOM 434 O SER A 33 -6.031 4.186 -5.787 1.00 0.00 O ATOM 435 CB SER A 33 -8.844 3.440 -7.389 1.00 0.00 C ATOM 436 OG SER A 33 -8.137 2.536 -8.228 1.00 0.00 O ATOM 0 H SER A 33 -10.252 3.791 -5.374 1.00 0.00 H new ATOM 0 HA SER A 33 -7.769 2.404 -5.815 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.906 3.196 -7.385 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.752 4.457 -7.770 1.00 0.00 H new ATOM 0 HG SER A 33 -8.497 2.585 -9.138 1.00 0.00 H new ATOM 442 N VAL A 34 -7.686 5.705 -5.585 1.00 0.00 N ATOM 443 CA VAL A 34 -6.765 6.846 -5.416 1.00 0.00 C ATOM 444 C VAL A 34 -6.038 6.781 -4.065 1.00 0.00 C ATOM 445 O VAL A 34 -4.814 6.921 -4.000 1.00 0.00 O ATOM 446 CB VAL A 34 -7.535 8.185 -5.520 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.540 9.357 -5.594 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.419 8.202 -6.779 1.00 0.00 C ATOM 0 H VAL A 34 -8.675 5.953 -5.558 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.025 6.789 -6.214 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.165 8.287 -4.636 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.089 10.296 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.922 9.367 -4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.904 9.239 -6.471 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.953 9.151 -6.836 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.794 8.084 -7.664 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.137 7.384 -6.730 1.00 0.00 H new ATOM 458 N CYS A 35 -6.805 6.614 -2.994 1.00 0.00 N ATOM 459 CA CYS A 35 -6.247 6.569 -1.639 1.00 0.00 C ATOM 460 C CYS A 35 -5.295 5.385 -1.436 1.00 0.00 C ATOM 461 O CYS A 35 -4.289 5.510 -0.735 1.00 0.00 O ATOM 462 CB CYS A 35 -7.380 6.482 -0.614 1.00 0.00 C ATOM 463 SG CYS A 35 -8.403 7.976 -0.698 1.00 0.00 S ATOM 0 H CYS A 35 -7.819 6.507 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.673 7.485 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.991 5.601 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.967 6.369 0.389 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.420 7.762 -1.479 1.00 0.00 H new ATOM 468 N TYR A 36 -5.625 4.232 -2.030 1.00 0.00 N ATOM 469 CA TYR A 36 -4.795 3.025 -1.876 1.00 0.00 C ATOM 470 C TYR A 36 -3.358 3.242 -2.375 1.00 0.00 C ATOM 471 O TYR A 36 -2.404 2.857 -1.692 1.00 0.00 O ATOM 472 CB TYR A 36 -5.456 1.830 -2.606 1.00 0.00 C ATOM 473 CG TYR A 36 -4.598 0.571 -2.502 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.115 0.135 -1.257 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.281 -0.149 -3.661 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.320 -1.015 -1.178 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.487 -1.299 -3.580 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.005 -1.732 -2.340 1.00 0.00 C ATOM 479 OH TYR A 36 -2.216 -2.862 -2.263 1.00 0.00 O ATOM 0 H TYR A 36 -6.451 4.107 -2.616 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.730 2.802 -0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.440 1.638 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.609 2.082 -3.655 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.357 0.687 -0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.650 0.184 -4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.949 -1.350 -0.220 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.246 -1.853 -4.476 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.096 -3.239 -3.160 1.00 0.00 H new ATOM 489 N LYS A 37 -3.212 3.845 -3.552 1.00 0.00 N ATOM 490 CA LYS A 37 -1.879 4.081 -4.104 1.00 0.00 C ATOM 491 C LYS A 37 -1.193 5.220 -3.356 1.00 0.00 C ATOM 492 O LYS A 37 -0.012 5.123 -3.018 1.00 0.00 O ATOM 493 CB LYS A 37 -1.937 4.362 -5.618 1.00 0.00 C ATOM 494 CG LYS A 37 -2.788 5.599 -5.932 1.00 0.00 C ATOM 495 CD LYS A 37 -3.017 5.674 -7.442 1.00 0.00 C ATOM 496 CE LYS A 37 -3.424 7.095 -7.833 1.00 0.00 C ATOM 497 NZ LYS A 37 -3.897 7.114 -9.250 1.00 0.00 N ATOM 0 H LYS A 37 -3.983 4.174 -4.133 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.289 3.175 -3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.927 4.508 -6.000 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.350 3.495 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.742 5.542 -5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.286 6.501 -5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.109 5.387 -7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.794 4.969 -7.737 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.213 7.452 -7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.578 7.771 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.173 8.082 -9.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.132 6.791 -9.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.717 6.482 -9.351 1.00 0.00 H new ATOM 511 N GLU A 38 -1.937 6.300 -3.102 1.00 0.00 N ATOM 512 CA GLU A 38 -1.389 7.462 -2.396 1.00 0.00 C ATOM 513 C GLU A 38 -0.786 7.091 -1.032 1.00 0.00 C ATOM 514 O GLU A 38 0.222 7.675 -0.629 1.00 0.00 O ATOM 515 CB GLU A 38 -2.481 8.519 -2.189 1.00 0.00 C ATOM 516 CG GLU A 38 -2.898 9.111 -3.544 1.00 0.00 C ATOM 517 CD GLU A 38 -2.001 10.295 -3.898 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.786 11.130 -3.035 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.545 10.348 -5.029 1.00 0.00 O ATOM 0 H GLU A 38 -2.916 6.394 -3.373 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.589 7.860 -3.020 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.344 8.071 -1.697 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.115 9.310 -1.534 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.829 8.348 -4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.939 9.432 -3.504 1.00 0.00 H new ATOM 526 N HIS A 39 -1.402 6.131 -0.315 1.00 0.00 N ATOM 527 CA HIS A 39 -0.878 5.743 1.009 1.00 0.00 C ATOM 528 C HIS A 39 0.213 4.664 0.913 1.00 0.00 C ATOM 529 O HIS A 39 1.148 4.656 1.720 1.00 0.00 O ATOM 530 CB HIS A 39 -2.021 5.350 1.986 1.00 0.00 C ATOM 531 CG HIS A 39 -2.591 3.962 1.751 1.00 0.00 C ATOM 532 ND1 HIS A 39 -3.959 3.748 1.703 1.00 0.00 N ATOM 533 CD2 HIS A 39 -2.018 2.716 1.640 1.00 0.00 C ATOM 534 CE1 HIS A 39 -4.162 2.425 1.574 1.00 0.00 C ATOM 535 NE2 HIS A 39 -3.014 1.749 1.527 1.00 0.00 N ATOM 0 H HIS A 39 -2.235 5.625 -0.616 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.393 6.624 1.430 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.646 5.408 3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.825 6.080 1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.956 2.518 1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.138 1.965 1.516 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.891 0.741 1.429 1.00 0.00 H new ATOM 544 N LEU A 40 0.095 3.758 -0.065 1.00 0.00 N ATOM 545 CA LEU A 40 1.089 2.684 -0.236 1.00 0.00 C ATOM 546 C LEU A 40 2.482 3.253 -0.557 1.00 0.00 C ATOM 547 O LEU A 40 3.498 2.634 -0.230 1.00 0.00 O ATOM 548 CB LEU A 40 0.662 1.737 -1.363 1.00 0.00 C ATOM 549 CG LEU A 40 1.446 0.422 -1.255 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.837 -0.462 -0.162 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.391 -0.317 -2.594 1.00 0.00 C ATOM 0 H LEU A 40 -0.667 3.743 -0.743 1.00 0.00 H new ATOM 0 HA LEU A 40 1.143 2.137 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.408 1.540 -1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.844 2.202 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 40 2.482 0.645 -1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.399 -1.393 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.879 0.060 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.201 -0.683 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.948 -1.251 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.353 -0.533 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.833 0.306 -3.372 1.00 0.00 H new ATOM 563 N GLN A 41 2.516 4.425 -1.204 1.00 0.00 N ATOM 564 CA GLN A 41 3.784 5.066 -1.573 1.00 0.00 C ATOM 565 C GLN A 41 4.599 5.450 -0.332 1.00 0.00 C ATOM 566 O GLN A 41 5.822 5.302 -0.318 1.00 0.00 O ATOM 567 CB GLN A 41 3.513 6.311 -2.430 1.00 0.00 C ATOM 568 CG GLN A 41 4.623 6.481 -3.472 1.00 0.00 C ATOM 569 CD GLN A 41 4.386 5.532 -4.642 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.170 4.336 -4.439 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.411 5.992 -5.859 1.00 0.00 N ATOM 0 H GLN A 41 1.684 4.946 -1.481 1.00 0.00 H new ATOM 0 HA GLN A 41 4.368 4.349 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.547 6.217 -2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.460 7.195 -1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.646 7.511 -3.827 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.593 6.278 -3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.590 6.982 -6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.252 5.362 -6.646 1.00 0.00 H new ATOM 580 N ARG A 42 3.910 5.922 0.709 1.00 0.00 N ATOM 581 CA ARG A 42 4.572 6.304 1.960 1.00 0.00 C ATOM 582 C ARG A 42 4.953 5.060 2.774 1.00 0.00 C ATOM 583 O ARG A 42 5.927 5.083 3.530 1.00 0.00 O ATOM 584 CB ARG A 42 3.653 7.198 2.801 1.00 0.00 C ATOM 585 CG ARG A 42 4.487 8.014 3.806 1.00 0.00 C ATOM 586 CD ARG A 42 4.844 9.378 3.207 1.00 0.00 C ATOM 587 NE ARG A 42 3.722 10.311 3.358 1.00 0.00 N ATOM 588 CZ ARG A 42 3.688 11.512 2.749 1.00 0.00 C ATOM 589 NH1 ARG A 42 4.644 11.907 1.934 1.00 0.00 N ATOM 590 NH2 ARG A 42 2.671 12.304 2.962 1.00 0.00 N ATOM 0 H ARG A 42 2.898 6.049 0.712 1.00 0.00 H new ATOM 0 HA ARG A 42 5.478 6.855 1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.092 7.870 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.924 6.586 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.926 8.150 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.397 7.471 4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.728 9.779 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.092 9.265 2.152 1.00 0.00 H new ATOM 0 HE ARG A 42 2.936 10.039 3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.440 11.297 1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.588 12.823 1.488 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.917 12.010 3.582 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.631 13.216 2.508 1.00 0.00 H new ATOM 604 N GLN A 43 4.171 3.981 2.616 1.00 0.00 N ATOM 605 CA GLN A 43 4.429 2.738 3.339 1.00 0.00 C ATOM 606 C GLN A 43 5.637 2.009 2.739 1.00 0.00 C ATOM 607 O GLN A 43 6.437 1.420 3.467 1.00 0.00 O ATOM 608 CB GLN A 43 3.181 1.836 3.269 1.00 0.00 C ATOM 609 CG GLN A 43 2.995 1.075 4.590 1.00 0.00 C ATOM 610 CD GLN A 43 2.139 1.894 5.556 1.00 0.00 C ATOM 611 OE1 GLN A 43 2.553 2.964 6.002 1.00 0.00 O ATOM 612 NE2 GLN A 43 0.960 1.452 5.907 1.00 0.00 N ATOM 0 H GLN A 43 3.361 3.949 1.997 1.00 0.00 H new ATOM 0 HA GLN A 43 4.651 2.972 4.380 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.298 2.441 3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.281 1.129 2.446 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.521 0.112 4.400 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.967 0.869 5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.617 0.565 5.537 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.383 1.994 6.550 1.00 0.00 H new