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 -129:sc= -0.0787 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.0141 X(o=-0.093,f=-0.24) USER MOD Set 2.1: A 16 CYS SG : rot -114:sc= 1.31 USER MOD Set 2.2: A 18 THR OG1 : rot -156:sc= 1.54 USER MOD Set 2.3: A 20 CYS SG : rot -95:sc= 0.961 USER MOD Set 2.4: A 32 CYS SG : rot -137:sc= 1.13 USER MOD Set 2.5: A 35 CYS SG : rot 92:sc= 0.902 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 75:sc= 0.908 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.689 K(o=-0.69,f=-1.9) USER MOD Single : A 28 THR OG1 : rot -26:sc= 0.716 USER MOD Single : A 29 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.0076) 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 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.0357 X(o=-0.036,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.152 -1.131 2.213 1.00 0.00 N ATOM 175 CA MET A 14 -16.937 -0.646 2.872 1.00 0.00 C ATOM 176 C MET A 14 -16.527 0.727 2.345 1.00 0.00 C ATOM 177 O MET A 14 -15.857 0.828 1.313 1.00 0.00 O ATOM 178 CB MET A 14 -15.789 -1.631 2.645 1.00 0.00 C ATOM 179 CG MET A 14 -16.000 -2.880 3.501 1.00 0.00 C ATOM 180 SD MET A 14 -14.427 -3.756 3.679 1.00 0.00 S ATOM 181 CE MET A 14 -14.802 -4.595 5.237 1.00 0.00 C ATOM 0 HA MET A 14 -17.151 -0.560 3.937 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.737 -1.906 1.592 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.839 -1.161 2.899 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.387 -2.602 4.481 1.00 0.00 H new ATOM 0 HG3 MET A 14 -16.742 -3.531 3.038 1.00 0.00 H new ATOM 0 HE1 MET A 14 -13.949 -5.203 5.537 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.009 -3.854 6.009 1.00 0.00 H new ATOM 0 HE3 MET A 14 -15.675 -5.234 5.105 1.00 0.00 H new ATOM 191 N LEU A 15 -16.917 1.778 3.065 1.00 0.00 N ATOM 192 CA LEU A 15 -16.571 3.143 2.670 1.00 0.00 C ATOM 193 C LEU A 15 -15.089 3.399 2.956 1.00 0.00 C ATOM 194 O LEU A 15 -14.566 2.929 3.966 1.00 0.00 O ATOM 195 CB LEU A 15 -17.455 4.152 3.447 1.00 0.00 C ATOM 196 CG LEU A 15 -18.474 4.854 2.522 1.00 0.00 C ATOM 197 CD1 LEU A 15 -17.737 5.707 1.489 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.359 3.819 1.807 1.00 0.00 C ATOM 0 H LEU A 15 -17.469 1.712 3.920 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.751 3.271 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.986 3.631 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.821 4.900 3.923 1.00 0.00 H new ATOM 0 HG LEU A 15 -19.111 5.495 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -18.461 6.199 0.840 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -17.137 6.460 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -17.086 5.071 0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -20.070 4.333 1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -18.734 3.159 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -19.901 3.231 2.547 1.00 0.00 H new ATOM 210 N CYS A 16 -14.409 4.125 2.046 1.00 0.00 N ATOM 211 CA CYS A 16 -12.964 4.430 2.173 1.00 0.00 C ATOM 212 C CYS A 16 -12.535 4.757 3.618 1.00 0.00 C ATOM 213 O CYS A 16 -13.228 5.475 4.337 1.00 0.00 O ATOM 214 CB CYS A 16 -12.601 5.609 1.254 1.00 0.00 C ATOM 215 SG CYS A 16 -10.797 5.711 1.073 1.00 0.00 S ATOM 0 H CYS A 16 -14.839 4.515 1.207 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.427 3.529 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.067 5.478 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.988 6.539 1.670 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.368 6.811 1.617 1.00 0.00 H new ATOM 220 N SER A 17 -11.388 4.201 4.017 1.00 0.00 N ATOM 221 CA SER A 17 -10.852 4.404 5.367 1.00 0.00 C ATOM 222 C SER A 17 -10.543 5.879 5.652 1.00 0.00 C ATOM 223 O SER A 17 -10.521 6.295 6.812 1.00 0.00 O ATOM 224 CB SER A 17 -9.570 3.580 5.537 1.00 0.00 C ATOM 225 OG SER A 17 -9.895 2.196 5.543 1.00 0.00 O ATOM 0 H SER A 17 -10.811 3.605 3.423 1.00 0.00 H new ATOM 0 HA SER A 17 -11.615 4.080 6.075 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.874 3.798 4.727 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.071 3.852 6.467 1.00 0.00 H new ATOM 0 HG SER A 17 -10.097 1.904 4.630 1.00 0.00 H new ATOM 231 N THR A 18 -10.283 6.656 4.595 1.00 0.00 N ATOM 232 CA THR A 18 -9.950 8.076 4.756 1.00 0.00 C ATOM 233 C THR A 18 -11.189 8.986 4.709 1.00 0.00 C ATOM 234 O THR A 18 -11.068 10.192 4.942 1.00 0.00 O ATOM 235 CB THR A 18 -8.963 8.509 3.663 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.588 8.407 2.391 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.718 7.612 3.698 1.00 0.00 C ATOM 0 H THR A 18 -10.296 6.330 3.628 1.00 0.00 H new ATOM 0 HA THR A 18 -9.499 8.185 5.742 1.00 0.00 H new ATOM 0 HB THR A 18 -8.664 9.542 3.840 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.903 8.307 1.697 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.022 7.925 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.236 7.697 4.672 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.011 6.576 3.527 1.00 0.00 H new ATOM 245 N GLY A 19 -12.370 8.420 4.420 1.00 0.00 N ATOM 246 CA GLY A 19 -13.600 9.212 4.368 1.00 0.00 C ATOM 247 C GLY A 19 -13.594 10.177 3.185 1.00 0.00 C ATOM 248 O GLY A 19 -14.017 11.328 3.319 1.00 0.00 O ATOM 0 H GLY A 19 -12.496 7.427 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.460 8.546 4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.713 9.773 5.296 1.00 0.00 H new ATOM 252 N CYS A 20 -13.117 9.702 2.030 1.00 0.00 N ATOM 253 CA CYS A 20 -13.067 10.539 0.829 1.00 0.00 C ATOM 254 C CYS A 20 -14.402 10.492 0.036 1.00 0.00 C ATOM 255 O CYS A 20 -14.624 11.327 -0.845 1.00 0.00 O ATOM 256 CB CYS A 20 -11.851 10.138 -0.053 1.00 0.00 C ATOM 257 SG CYS A 20 -12.130 8.564 -0.918 1.00 0.00 S ATOM 0 H CYS A 20 -12.764 8.754 1.902 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.933 11.575 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.657 10.924 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.961 10.056 0.571 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.618 7.591 -0.224 1.00 0.00 H new ATOM 262 N GLY A 21 -15.288 9.530 0.363 1.00 0.00 N ATOM 263 CA GLY A 21 -16.589 9.421 -0.317 1.00 0.00 C ATOM 264 C GLY A 21 -16.639 8.300 -1.375 1.00 0.00 C ATOM 265 O GLY A 21 -17.706 8.030 -1.930 1.00 0.00 O ATOM 0 H GLY A 21 -15.128 8.827 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.365 9.242 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.820 10.372 -0.796 1.00 0.00 H new ATOM 269 N PHE A 22 -15.496 7.672 -1.667 1.00 0.00 N ATOM 270 CA PHE A 22 -15.429 6.611 -2.672 1.00 0.00 C ATOM 271 C PHE A 22 -15.646 5.241 -2.033 1.00 0.00 C ATOM 272 O PHE A 22 -15.819 5.138 -0.822 1.00 0.00 O ATOM 273 CB PHE A 22 -14.065 6.646 -3.371 1.00 0.00 C ATOM 274 CG PHE A 22 -14.006 7.826 -4.323 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.103 9.139 -3.835 1.00 0.00 C ATOM 276 CD2 PHE A 22 -13.859 7.601 -5.695 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.057 10.221 -4.725 1.00 0.00 C ATOM 278 CE2 PHE A 22 -13.809 8.684 -6.582 1.00 0.00 C ATOM 279 CZ PHE A 22 -13.910 9.993 -6.098 1.00 0.00 C ATOM 0 H PHE A 22 -14.604 7.882 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.219 6.779 -3.403 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.269 6.724 -2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -13.902 5.717 -3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.213 9.315 -2.775 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.784 6.591 -6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.135 11.231 -4.351 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.692 8.508 -7.641 1.00 0.00 H new ATOM 0 HZ PHE A 22 -13.875 10.827 -6.783 1.00 0.00 H new ATOM 289 N TYR A 23 -15.629 4.194 -2.859 1.00 0.00 N ATOM 290 CA TYR A 23 -15.829 2.828 -2.373 1.00 0.00 C ATOM 291 C TYR A 23 -14.489 2.199 -1.989 1.00 0.00 C ATOM 292 O TYR A 23 -13.507 2.322 -2.722 1.00 0.00 O ATOM 293 CB TYR A 23 -16.510 2.001 -3.469 1.00 0.00 C ATOM 294 CG TYR A 23 -17.322 0.871 -2.870 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.343 1.151 -1.947 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.080 -0.451 -3.265 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.113 0.108 -1.417 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.855 -1.491 -2.739 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.873 -1.212 -1.814 1.00 0.00 C ATOM 300 OH TYR A 23 -19.636 -2.240 -1.299 1.00 0.00 O ATOM 0 H TYR A 23 -15.479 4.265 -3.865 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.462 2.848 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.158 2.644 -4.065 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -15.757 1.594 -4.144 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.534 2.170 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.296 -0.668 -3.975 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.893 0.323 -0.701 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.669 -2.510 -3.045 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.338 -3.092 -1.681 1.00 0.00 H new ATOM 310 N GLY A 24 -14.462 1.525 -0.836 1.00 0.00 N ATOM 311 CA GLY A 24 -13.240 0.875 -0.356 1.00 0.00 C ATOM 312 C GLY A 24 -13.270 -0.628 -0.637 1.00 0.00 C ATOM 313 O GLY A 24 -14.312 -1.270 -0.499 1.00 0.00 O ATOM 0 H GLY A 24 -15.268 1.416 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.372 1.322 -0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.130 1.046 0.715 1.00 0.00 H new ATOM 317 N ASN A 25 -12.117 -1.180 -1.040 1.00 0.00 N ATOM 318 CA ASN A 25 -12.018 -2.610 -1.349 1.00 0.00 C ATOM 319 C ASN A 25 -11.398 -3.369 -0.164 1.00 0.00 C ATOM 320 O ASN A 25 -10.404 -2.905 0.400 1.00 0.00 O ATOM 321 CB ASN A 25 -11.146 -2.821 -2.597 1.00 0.00 C ATOM 322 CG ASN A 25 -11.614 -4.053 -3.370 1.00 0.00 C ATOM 323 OD1 ASN A 25 -10.908 -5.058 -3.431 1.00 0.00 O ATOM 324 ND2 ASN A 25 -12.773 -4.032 -3.972 1.00 0.00 N ATOM 0 H ASN A 25 -11.247 -0.661 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.021 -2.993 -1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.197 -1.941 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.103 -2.942 -2.304 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.092 -4.849 -4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.359 -3.199 -3.922 1.00 0.00 H new ATOM 331 N PRO A 26 -11.943 -4.517 0.226 1.00 0.00 N ATOM 332 CA PRO A 26 -11.386 -5.305 1.364 1.00 0.00 C ATOM 333 C PRO A 26 -10.094 -6.040 1.002 1.00 0.00 C ATOM 334 O PRO A 26 -9.301 -6.366 1.887 1.00 0.00 O ATOM 335 CB PRO A 26 -12.503 -6.277 1.718 1.00 0.00 C ATOM 336 CG PRO A 26 -13.277 -6.472 0.460 1.00 0.00 C ATOM 337 CD PRO A 26 -13.133 -5.187 -0.355 1.00 0.00 C ATOM 0 HA PRO A 26 -11.101 -4.663 2.197 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.100 -7.222 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.136 -5.876 2.510 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.897 -7.328 -0.098 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.325 -6.675 0.679 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -12.991 -5.401 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.022 -4.562 -0.272 1.00 0.00 H new ATOM 345 N ARG A 27 -9.873 -6.272 -0.295 1.00 0.00 N ATOM 346 CA ARG A 27 -8.649 -6.938 -0.749 1.00 0.00 C ATOM 347 C ARG A 27 -7.465 -5.965 -0.679 1.00 0.00 C ATOM 348 O ARG A 27 -6.334 -6.372 -0.408 1.00 0.00 O ATOM 349 CB ARG A 27 -8.819 -7.432 -2.190 1.00 0.00 C ATOM 350 CG ARG A 27 -9.474 -8.820 -2.196 1.00 0.00 C ATOM 351 CD ARG A 27 -10.999 -8.685 -2.275 1.00 0.00 C ATOM 352 NE ARG A 27 -11.631 -10.007 -2.167 1.00 0.00 N ATOM 353 CZ ARG A 27 -12.941 -10.171 -1.899 1.00 0.00 C ATOM 354 NH1 ARG A 27 -13.748 -9.141 -1.745 1.00 0.00 N ATOM 355 NH2 ARG A 27 -13.421 -11.383 -1.796 1.00 0.00 N ATOM 0 H ARG A 27 -10.517 -6.012 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.455 -7.791 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.432 -6.729 -2.754 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.849 -7.477 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.108 -9.399 -3.044 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.196 -9.365 -1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.356 -8.037 -1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.282 -8.214 -3.217 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.053 -10.837 -2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.385 -8.192 -1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.736 -9.293 -1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.806 -12.187 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.411 -11.524 -1.593 1.00 0.00 H new ATOM 369 N THR A 28 -7.752 -4.676 -0.891 1.00 0.00 N ATOM 370 CA THR A 28 -6.720 -3.654 -0.814 1.00 0.00 C ATOM 371 C THR A 28 -6.482 -3.341 0.677 1.00 0.00 C ATOM 372 O THR A 28 -6.738 -4.200 1.524 1.00 0.00 O ATOM 373 CB THR A 28 -7.159 -2.407 -1.608 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.294 -1.829 -0.980 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.512 -2.794 -3.050 1.00 0.00 C ATOM 0 H THR A 28 -8.683 -4.325 -1.115 1.00 0.00 H new ATOM 0 HA THR A 28 -5.786 -3.998 -1.258 1.00 0.00 H new ATOM 0 HB THR A 28 -6.340 -1.688 -1.627 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.783 -2.521 -0.487 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.820 -1.905 -3.600 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.640 -3.235 -3.532 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.327 -3.518 -3.043 1.00 0.00 H new ATOM 383 N ASN A 29 -6.024 -2.127 1.006 1.00 0.00 N ATOM 384 CA ASN A 29 -5.804 -1.752 2.409 1.00 0.00 C ATOM 385 C ASN A 29 -7.059 -1.091 3.008 1.00 0.00 C ATOM 386 O ASN A 29 -6.950 -0.261 3.916 1.00 0.00 O ATOM 387 CB ASN A 29 -4.597 -0.804 2.515 1.00 0.00 C ATOM 388 CG ASN A 29 -3.306 -1.603 2.688 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.504 -1.299 3.570 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.054 -2.615 1.900 1.00 0.00 N ATOM 0 H ASN A 29 -5.801 -1.396 0.330 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.597 -2.658 2.979 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.532 -0.186 1.620 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.730 -0.128 3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.194 -3.151 2.017 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.717 -2.869 1.168 1.00 0.00 H new ATOM 397 N GLY A 30 -8.249 -1.432 2.482 1.00 0.00 N ATOM 398 CA GLY A 30 -9.489 -0.828 2.960 1.00 0.00 C ATOM 399 C GLY A 30 -9.689 0.573 2.354 1.00 0.00 C ATOM 400 O GLY A 30 -10.475 1.365 2.876 1.00 0.00 O ATOM 0 H GLY A 30 -8.370 -2.115 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.333 -1.466 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.468 -0.758 4.048 1.00 0.00 H new ATOM 404 N MET A 31 -8.959 0.879 1.264 1.00 0.00 N ATOM 405 CA MET A 31 -9.051 2.187 0.620 1.00 0.00 C ATOM 406 C MET A 31 -9.495 2.066 -0.835 1.00 0.00 C ATOM 407 O MET A 31 -9.388 1.001 -1.447 1.00 0.00 O ATOM 408 CB MET A 31 -7.686 2.871 0.648 1.00 0.00 C ATOM 409 CG MET A 31 -7.415 3.426 2.045 1.00 0.00 C ATOM 410 SD MET A 31 -5.666 3.864 2.181 1.00 0.00 S ATOM 411 CE MET A 31 -5.489 3.537 3.949 1.00 0.00 C ATOM 0 H MET A 31 -8.304 0.236 0.819 1.00 0.00 H new ATOM 0 HA MET A 31 -9.790 2.771 1.168 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.907 2.160 0.371 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.657 3.677 -0.085 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.037 4.302 2.228 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.677 2.685 2.801 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.033 4.400 4.435 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.471 3.352 4.385 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.856 2.661 4.096 1.00 0.00 H new ATOM 421 N CYS A 32 -9.992 3.181 -1.374 1.00 0.00 N ATOM 422 CA CYS A 32 -10.453 3.224 -2.753 1.00 0.00 C ATOM 423 C CYS A 32 -9.245 3.220 -3.710 1.00 0.00 C ATOM 424 O CYS A 32 -8.148 2.830 -3.313 1.00 0.00 O ATOM 425 CB CYS A 32 -11.372 4.456 -2.956 1.00 0.00 C ATOM 426 SG CYS A 32 -10.442 6.015 -2.837 1.00 0.00 S ATOM 0 H CYS A 32 -10.083 4.064 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.044 2.337 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.854 4.393 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.164 4.447 -2.207 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.120 6.872 -2.134 1.00 0.00 H new ATOM 431 N SER A 33 -9.453 3.629 -4.966 1.00 0.00 N ATOM 432 CA SER A 33 -8.371 3.637 -5.957 1.00 0.00 C ATOM 433 C SER A 33 -7.384 4.796 -5.748 1.00 0.00 C ATOM 434 O SER A 33 -6.171 4.608 -5.871 1.00 0.00 O ATOM 435 CB SER A 33 -8.966 3.710 -7.371 1.00 0.00 C ATOM 436 OG SER A 33 -8.219 2.867 -8.238 1.00 0.00 O ATOM 0 H SER A 33 -10.352 3.956 -5.319 1.00 0.00 H new ATOM 0 HA SER A 33 -7.810 2.711 -5.830 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.011 3.400 -7.355 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.944 4.737 -7.735 1.00 0.00 H new ATOM 0 HG SER A 33 -8.597 2.910 -9.141 1.00 0.00 H new ATOM 442 N VAL A 34 -7.907 5.990 -5.470 1.00 0.00 N ATOM 443 CA VAL A 34 -7.059 7.184 -5.292 1.00 0.00 C ATOM 444 C VAL A 34 -6.236 7.116 -3.998 1.00 0.00 C ATOM 445 O VAL A 34 -5.048 7.445 -3.988 1.00 0.00 O ATOM 446 CB VAL A 34 -7.925 8.465 -5.250 1.00 0.00 C ATOM 447 CG1 VAL A 34 -7.031 9.689 -5.445 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.985 8.453 -6.361 1.00 0.00 C ATOM 0 H VAL A 34 -8.906 6.163 -5.362 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.379 7.213 -6.143 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.426 8.504 -4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.640 10.593 -5.416 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.287 9.727 -4.649 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.528 9.622 -6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.579 9.365 -6.307 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.493 8.397 -7.332 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.636 7.588 -6.233 1.00 0.00 H new ATOM 458 N CYS A 35 -6.894 6.738 -2.906 1.00 0.00 N ATOM 459 CA CYS A 35 -6.253 6.673 -1.590 1.00 0.00 C ATOM 460 C CYS A 35 -5.301 5.484 -1.458 1.00 0.00 C ATOM 461 O CYS A 35 -4.275 5.589 -0.784 1.00 0.00 O ATOM 462 CB CYS A 35 -7.322 6.578 -0.495 1.00 0.00 C ATOM 463 SG CYS A 35 -8.375 8.055 -0.533 1.00 0.00 S ATOM 0 H CYS A 35 -7.878 6.470 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.666 7.585 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.928 5.684 -0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.848 6.484 0.482 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.404 7.835 -1.296 1.00 0.00 H new ATOM 468 N TYR A 36 -5.659 4.351 -2.067 1.00 0.00 N ATOM 469 CA TYR A 36 -4.830 3.143 -1.967 1.00 0.00 C ATOM 470 C TYR A 36 -3.448 3.343 -2.601 1.00 0.00 C ATOM 471 O TYR A 36 -2.456 2.837 -2.071 1.00 0.00 O ATOM 472 CB TYR A 36 -5.561 1.942 -2.598 1.00 0.00 C ATOM 473 CG TYR A 36 -4.762 0.662 -2.411 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.331 0.274 -1.133 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.452 -0.128 -3.522 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.590 -0.900 -0.972 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.712 -1.305 -3.361 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.281 -1.692 -2.086 1.00 0.00 C ATOM 479 OH TYR A 36 -2.552 -2.852 -1.926 1.00 0.00 O ATOM 0 H TYR A 36 -6.504 4.243 -2.627 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.667 2.937 -0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.546 1.831 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.719 2.125 -3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.572 0.883 -0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.784 0.170 -4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.256 -1.197 0.011 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.473 -1.915 -4.220 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.426 -3.282 -2.797 1.00 0.00 H new ATOM 489 N LYS A 37 -3.377 4.081 -3.714 1.00 0.00 N ATOM 490 CA LYS A 37 -2.088 4.325 -4.362 1.00 0.00 C ATOM 491 C LYS A 37 -1.309 5.368 -3.562 1.00 0.00 C ATOM 492 O LYS A 37 -0.106 5.225 -3.335 1.00 0.00 O ATOM 493 CB LYS A 37 -2.273 4.783 -5.823 1.00 0.00 C ATOM 494 CG LYS A 37 -3.051 6.111 -5.901 1.00 0.00 C ATOM 495 CD LYS A 37 -3.375 6.456 -7.373 1.00 0.00 C ATOM 496 CE LYS A 37 -2.644 7.737 -7.806 1.00 0.00 C ATOM 497 NZ LYS A 37 -3.567 8.900 -7.685 1.00 0.00 N ATOM 0 H LYS A 37 -4.179 4.511 -4.175 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.524 3.392 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.298 4.903 -6.295 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.806 4.014 -6.382 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.974 6.034 -5.327 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.463 6.912 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.081 5.628 -8.019 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.450 6.587 -7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.762 7.893 -7.185 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.296 7.640 -8.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.073 9.767 -7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.396 8.751 -8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.878 8.995 -6.697 1.00 0.00 H new ATOM 511 N GLU A 38 -2.021 6.418 -3.133 1.00 0.00 N ATOM 512 CA GLU A 38 -1.416 7.496 -2.348 1.00 0.00 C ATOM 513 C GLU A 38 -0.893 6.961 -1.017 1.00 0.00 C ATOM 514 O GLU A 38 0.239 7.251 -0.626 1.00 0.00 O ATOM 515 CB GLU A 38 -2.452 8.591 -2.087 1.00 0.00 C ATOM 516 CG GLU A 38 -2.783 9.295 -3.403 1.00 0.00 C ATOM 517 CD GLU A 38 -1.621 10.190 -3.817 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.182 10.976 -2.994 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.188 10.078 -4.952 1.00 0.00 O ATOM 0 H GLU A 38 -3.017 6.542 -3.318 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.581 7.910 -2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.355 8.159 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.065 9.309 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.981 8.557 -4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.689 9.890 -3.290 1.00 0.00 H new ATOM 526 N HIS A 39 -1.725 6.182 -0.321 1.00 0.00 N ATOM 527 CA HIS A 39 -1.351 5.603 0.979 1.00 0.00 C ATOM 528 C HIS A 39 -0.097 4.735 0.852 1.00 0.00 C ATOM 529 O HIS A 39 0.819 4.827 1.670 1.00 0.00 O ATOM 530 CB HIS A 39 -2.508 4.730 1.487 1.00 0.00 C ATOM 531 CG HIS A 39 -2.331 4.407 2.944 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.469 5.362 3.938 1.00 0.00 N ATOM 533 CD2 HIS A 39 -2.052 3.227 3.593 1.00 0.00 C ATOM 534 CE1 HIS A 39 -2.278 4.748 5.121 1.00 0.00 C ATOM 535 NE2 HIS A 39 -2.020 3.447 4.967 1.00 0.00 N ATOM 0 H HIS A 39 -2.664 5.935 -0.634 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.145 6.416 1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.455 5.249 1.337 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.555 3.808 0.908 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.884 2.276 3.111 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.327 5.247 6.078 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.838 2.761 5.700 1.00 0.00 H new ATOM 544 N LEU A 40 -0.081 3.882 -0.174 1.00 0.00 N ATOM 545 CA LEU A 40 1.045 2.974 -0.407 1.00 0.00 C ATOM 546 C LEU A 40 2.356 3.738 -0.650 1.00 0.00 C ATOM 547 O LEU A 40 3.434 3.201 -0.385 1.00 0.00 O ATOM 548 CB LEU A 40 0.727 2.044 -1.603 1.00 0.00 C ATOM 549 CG LEU A 40 0.609 0.586 -1.130 1.00 0.00 C ATOM 550 CD1 LEU A 40 -0.659 0.417 -0.288 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.536 -0.337 -2.346 1.00 0.00 C ATOM 0 H LEU A 40 -0.834 3.801 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 40 1.186 2.373 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.204 2.356 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.511 2.127 -2.355 1.00 0.00 H new ATOM 0 HG LEU A 40 1.480 0.331 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.739 -0.618 0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.610 1.075 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.532 0.673 -0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.452 -1.372 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.335 -0.078 -2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.439 -0.221 -2.946 1.00 0.00 H new ATOM 563 N GLN A 41 2.274 4.980 -1.158 1.00 0.00 N ATOM 564 CA GLN A 41 3.484 5.784 -1.430 1.00 0.00 C ATOM 565 C GLN A 41 4.359 5.918 -0.177 1.00 0.00 C ATOM 566 O GLN A 41 5.588 5.929 -0.265 1.00 0.00 O ATOM 567 CB GLN A 41 3.082 7.185 -1.924 1.00 0.00 C ATOM 568 CG GLN A 41 4.153 7.734 -2.873 1.00 0.00 C ATOM 569 CD GLN A 41 3.777 9.142 -3.334 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.119 10.123 -2.673 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.097 9.302 -4.436 1.00 0.00 N ATOM 0 H GLN A 41 1.396 5.446 -1.387 1.00 0.00 H new ATOM 0 HA GLN A 41 4.061 5.271 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.121 7.137 -2.436 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.958 7.857 -1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.120 7.754 -2.370 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.257 7.076 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.814 8.489 -4.983 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.849 10.240 -4.750 1.00 0.00 H new ATOM 580 N ARG A 42 3.708 6.026 0.978 1.00 0.00 N ATOM 581 CA ARG A 42 4.422 6.161 2.247 1.00 0.00 C ATOM 582 C ARG A 42 4.841 4.790 2.793 1.00 0.00 C ATOM 583 O ARG A 42 5.852 4.680 3.490 1.00 0.00 O ATOM 584 CB ARG A 42 3.540 6.891 3.263 1.00 0.00 C ATOM 585 CG ARG A 42 3.548 8.391 2.944 1.00 0.00 C ATOM 586 CD ARG A 42 3.064 9.196 4.156 1.00 0.00 C ATOM 587 NE ARG A 42 1.626 9.462 4.042 1.00 0.00 N ATOM 588 CZ ARG A 42 0.680 8.652 4.558 1.00 0.00 C ATOM 589 NH1 ARG A 42 0.980 7.541 5.196 1.00 0.00 N ATOM 590 NH2 ARG A 42 -0.575 8.978 4.414 1.00 0.00 N ATOM 0 H ARG A 42 2.692 6.023 1.063 1.00 0.00 H new ATOM 0 HA ARG A 42 5.327 6.743 2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.522 6.503 3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.909 6.719 4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.555 8.706 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.906 8.591 2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.268 8.645 5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.612 10.136 4.220 1.00 0.00 H new ATOM 0 HE ARG A 42 1.327 10.302 3.547 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.956 7.268 5.313 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.237 6.953 5.573 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.826 9.833 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.305 8.378 4.797 1.00 0.00 H new ATOM 604 N GLN A 43 4.066 3.749 2.467 1.00 0.00 N ATOM 605 CA GLN A 43 4.370 2.390 2.924 1.00 0.00 C ATOM 606 C GLN A 43 5.675 1.879 2.299 1.00 0.00 C ATOM 607 O GLN A 43 6.469 1.212 2.967 1.00 0.00 O ATOM 608 CB GLN A 43 3.219 1.448 2.548 1.00 0.00 C ATOM 609 CG GLN A 43 3.234 0.221 3.461 1.00 0.00 C ATOM 610 CD GLN A 43 2.577 0.556 4.794 1.00 0.00 C ATOM 611 OE1 GLN A 43 3.255 0.965 5.736 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.287 0.407 4.932 1.00 0.00 N ATOM 0 H GLN A 43 3.227 3.822 1.891 1.00 0.00 H new ATOM 0 HA GLN A 43 4.490 2.412 4.007 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.266 1.969 2.639 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.315 1.139 1.507 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.706 -0.605 2.983 1.00 0.00 H new ATOM 0 HG3 GLN A 43 4.260 -0.109 3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.726 0.068 4.150 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.840 0.630 5.821 1.00 0.00 H new