USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 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 -122:sc= -0.946 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -4.84 X(o=-5.8,f=-5.3) USER MOD Set 2.1: A 16 CYS SG : rot -113:sc= 1.88 USER MOD Set 2.2: A 18 THR OG1 : rot 176:sc= 2.53 USER MOD Set 2.3: A 20 CYS SG : rot -103:sc= 1.02 USER MOD Set 2.4: A 32 CYS SG : rot -135:sc= 0.867 USER MOD Set 2.5: A 35 CYS SG : rot 93:sc= 1.39 USER MOD Single : A 14 MET CE :methyl -168:sc= 0 (180deg=-0.204) USER MOD Single : A 17 SER OG : rot 74:sc= 0.623 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.36 K(o=-1.4,f=-4.7!) USER MOD Single : A 28 THR OG1 : rot -12:sc= 0.43 USER MOD Single : A 29 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.5) USER MOD Single : A 33 SER OG : rot 180:sc= 0.107 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= -0.216 K(o=-0.22,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.026 -0.978 2.718 1.00 0.00 N ATOM 175 CA MET A 14 -16.668 -0.645 3.141 1.00 0.00 C ATOM 176 C MET A 14 -16.228 0.681 2.518 1.00 0.00 C ATOM 177 O MET A 14 -15.545 0.707 1.491 1.00 0.00 O ATOM 178 CB MET A 14 -15.700 -1.772 2.745 1.00 0.00 C ATOM 179 CG MET A 14 -15.814 -2.922 3.750 1.00 0.00 C ATOM 180 SD MET A 14 -15.037 -2.440 5.314 1.00 0.00 S ATOM 181 CE MET A 14 -14.350 -4.056 5.744 1.00 0.00 C ATOM 0 HA MET A 14 -16.654 -0.538 4.226 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.931 -2.128 1.741 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.677 -1.396 2.722 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.862 -3.172 3.915 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.332 -3.815 3.353 1.00 0.00 H new ATOM 0 HE1 MET A 14 -14.007 -4.042 6.779 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.118 -4.821 5.626 1.00 0.00 H new ATOM 0 HE3 MET A 14 -13.510 -4.281 5.087 1.00 0.00 H new ATOM 191 N LEU A 15 -16.641 1.786 3.149 1.00 0.00 N ATOM 192 CA LEU A 15 -16.302 3.121 2.658 1.00 0.00 C ATOM 193 C LEU A 15 -14.838 3.443 2.964 1.00 0.00 C ATOM 194 O LEU A 15 -14.309 3.023 3.993 1.00 0.00 O ATOM 195 CB LEU A 15 -17.235 4.165 3.316 1.00 0.00 C ATOM 196 CG LEU A 15 -17.989 4.975 2.246 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.933 4.059 1.459 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.806 6.071 2.933 1.00 0.00 C ATOM 0 H LEU A 15 -17.208 1.780 3.997 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.439 3.152 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.949 3.662 3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.650 4.838 3.943 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.269 5.419 1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.461 4.642 0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.355 3.274 0.971 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.655 3.609 2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.343 6.649 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.520 5.616 3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.138 6.729 3.488 1.00 0.00 H new ATOM 210 N CYS A 16 -14.185 4.175 2.050 1.00 0.00 N ATOM 211 CA CYS A 16 -12.762 4.542 2.195 1.00 0.00 C ATOM 212 C CYS A 16 -12.388 5.021 3.610 1.00 0.00 C ATOM 213 O CYS A 16 -13.076 5.849 4.207 1.00 0.00 O ATOM 214 CB CYS A 16 -12.405 5.638 1.187 1.00 0.00 C ATOM 215 SG CYS A 16 -10.609 5.686 0.971 1.00 0.00 S ATOM 0 H CYS A 16 -14.619 4.528 1.197 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.192 3.632 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.893 5.443 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.767 6.604 1.539 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.145 6.804 1.445 1.00 0.00 H new ATOM 220 N SER A 17 -11.286 4.466 4.122 1.00 0.00 N ATOM 221 CA SER A 17 -10.797 4.804 5.460 1.00 0.00 C ATOM 222 C SER A 17 -10.348 6.265 5.536 1.00 0.00 C ATOM 223 O SER A 17 -10.478 6.901 6.586 1.00 0.00 O ATOM 224 CB SER A 17 -9.631 3.889 5.837 1.00 0.00 C ATOM 225 OG SER A 17 -10.056 2.537 5.767 1.00 0.00 O ATOM 0 H SER A 17 -10.715 3.780 3.629 1.00 0.00 H new ATOM 0 HA SER A 17 -11.618 4.661 6.163 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.791 4.054 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.282 4.121 6.843 1.00 0.00 H new ATOM 0 HG SER A 17 -10.145 2.270 4.828 1.00 0.00 H new ATOM 231 N THR A 18 -9.817 6.790 4.428 1.00 0.00 N ATOM 232 CA THR A 18 -9.346 8.179 4.398 1.00 0.00 C ATOM 233 C THR A 18 -10.507 9.189 4.395 1.00 0.00 C ATOM 234 O THR A 18 -10.282 10.378 4.633 1.00 0.00 O ATOM 235 CB THR A 18 -8.457 8.409 3.172 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.184 8.102 1.995 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.215 7.515 3.260 1.00 0.00 C ATOM 0 H THR A 18 -9.703 6.283 3.550 1.00 0.00 H new ATOM 0 HA THR A 18 -8.769 8.342 5.308 1.00 0.00 H new ATOM 0 HB THR A 18 -8.146 9.453 3.142 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.635 8.305 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.585 7.681 2.386 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.655 7.758 4.163 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.521 6.469 3.293 1.00 0.00 H new ATOM 245 N GLY A 19 -11.744 8.725 4.143 1.00 0.00 N ATOM 246 CA GLY A 19 -12.904 9.619 4.138 1.00 0.00 C ATOM 247 C GLY A 19 -12.952 10.476 2.878 1.00 0.00 C ATOM 248 O GLY A 19 -13.221 11.676 2.953 1.00 0.00 O ATOM 0 H GLY A 19 -11.960 7.748 3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.818 9.029 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.869 10.264 5.016 1.00 0.00 H new ATOM 252 N CYS A 20 -12.687 9.857 1.723 1.00 0.00 N ATOM 253 CA CYS A 20 -12.702 10.591 0.454 1.00 0.00 C ATOM 254 C CYS A 20 -14.122 10.678 -0.149 1.00 0.00 C ATOM 255 O CYS A 20 -14.355 11.485 -1.049 1.00 0.00 O ATOM 256 CB CYS A 20 -11.703 9.961 -0.542 1.00 0.00 C ATOM 257 SG CYS A 20 -12.217 8.288 -1.031 1.00 0.00 S ATOM 0 H CYS A 20 -12.463 8.865 1.640 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.387 11.615 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.623 10.592 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.712 9.921 -0.089 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.490 7.410 -0.406 1.00 0.00 H new ATOM 262 N GLY A 21 -15.067 9.864 0.355 1.00 0.00 N ATOM 263 CA GLY A 21 -16.447 9.894 -0.147 1.00 0.00 C ATOM 264 C GLY A 21 -16.725 8.834 -1.224 1.00 0.00 C ATOM 265 O GLY A 21 -17.818 8.809 -1.790 1.00 0.00 O ATOM 0 H GLY A 21 -14.901 9.187 1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.133 9.743 0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.656 10.882 -0.557 1.00 0.00 H new ATOM 269 N PHE A 22 -15.743 7.967 -1.513 1.00 0.00 N ATOM 270 CA PHE A 22 -15.911 6.928 -2.529 1.00 0.00 C ATOM 271 C PHE A 22 -15.883 5.541 -1.888 1.00 0.00 C ATOM 272 O PHE A 22 -15.459 5.390 -0.740 1.00 0.00 O ATOM 273 CB PHE A 22 -14.799 7.055 -3.570 1.00 0.00 C ATOM 274 CG PHE A 22 -14.963 8.369 -4.297 1.00 0.00 C ATOM 275 CD1 PHE A 22 -16.055 8.564 -5.150 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.028 9.396 -4.109 1.00 0.00 C ATOM 277 CE1 PHE A 22 -16.216 9.786 -5.813 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.188 10.618 -4.776 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.283 10.813 -5.628 1.00 0.00 C ATOM 0 H PHE A 22 -14.830 7.968 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.878 7.056 -3.015 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.823 7.010 -3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.845 6.225 -4.275 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.774 7.771 -5.297 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.185 9.246 -3.451 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -17.061 9.937 -6.468 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.467 11.410 -4.633 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.407 11.755 -6.142 1.00 0.00 H new ATOM 289 N TYR A 23 -16.356 4.538 -2.632 1.00 0.00 N ATOM 290 CA TYR A 23 -16.404 3.164 -2.125 1.00 0.00 C ATOM 291 C TYR A 23 -14.992 2.600 -1.953 1.00 0.00 C ATOM 292 O TYR A 23 -14.092 2.906 -2.741 1.00 0.00 O ATOM 293 CB TYR A 23 -17.199 2.282 -3.101 1.00 0.00 C ATOM 294 CG TYR A 23 -17.828 1.124 -2.361 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.855 1.365 -1.441 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.397 -0.186 -2.601 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.450 0.299 -0.759 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.993 -1.255 -1.920 1.00 0.00 C ATOM 299 CZ TYR A 23 -19.021 -1.013 -0.998 1.00 0.00 C ATOM 300 OH TYR A 23 -19.609 -2.066 -0.326 1.00 0.00 O ATOM 0 H TYR A 23 -16.709 4.650 -3.582 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.895 3.169 -1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.972 2.874 -3.591 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.540 1.908 -3.885 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -19.188 2.376 -1.258 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.605 -0.372 -3.311 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -20.241 0.487 -0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.661 -2.266 -2.105 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.195 -2.907 -0.610 1.00 0.00 H new ATOM 310 N GLY A 24 -14.805 1.776 -0.918 1.00 0.00 N ATOM 311 CA GLY A 24 -13.501 1.169 -0.644 1.00 0.00 C ATOM 312 C GLY A 24 -13.532 -0.332 -0.926 1.00 0.00 C ATOM 313 O GLY A 24 -14.606 -0.935 -0.983 1.00 0.00 O ATOM 0 H GLY A 24 -15.538 1.515 -0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.737 1.644 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.225 1.343 0.396 1.00 0.00 H new ATOM 317 N ASN A 25 -12.350 -0.928 -1.094 1.00 0.00 N ATOM 318 CA ASN A 25 -12.249 -2.362 -1.364 1.00 0.00 C ATOM 319 C ASN A 25 -11.700 -3.107 -0.135 1.00 0.00 C ATOM 320 O ASN A 25 -10.568 -2.841 0.277 1.00 0.00 O ATOM 321 CB ASN A 25 -11.307 -2.601 -2.551 1.00 0.00 C ATOM 322 CG ASN A 25 -11.670 -3.891 -3.291 1.00 0.00 C ATOM 323 OD1 ASN A 25 -12.745 -4.459 -3.087 1.00 0.00 O ATOM 324 ND2 ASN A 25 -10.822 -4.388 -4.148 1.00 0.00 N ATOM 0 H ASN A 25 -11.454 -0.442 -1.048 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.245 -2.738 -1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.361 -1.756 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.278 -2.658 -2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.048 -5.247 -4.650 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.933 -3.918 -4.317 1.00 0.00 H new ATOM 331 N PRO A 26 -12.443 -4.038 0.452 1.00 0.00 N ATOM 332 CA PRO A 26 -11.948 -4.807 1.637 1.00 0.00 C ATOM 333 C PRO A 26 -10.778 -5.731 1.279 1.00 0.00 C ATOM 334 O PRO A 26 -10.012 -6.130 2.159 1.00 0.00 O ATOM 335 CB PRO A 26 -13.164 -5.598 2.102 1.00 0.00 C ATOM 336 CG PRO A 26 -14.020 -5.738 0.890 1.00 0.00 C ATOM 337 CD PRO A 26 -13.812 -4.462 0.081 1.00 0.00 C ATOM 0 HA PRO A 26 -11.554 -4.151 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.874 -6.572 2.495 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.692 -5.077 2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.737 -6.618 0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -15.068 -5.860 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.899 -4.647 -0.990 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.550 -3.701 0.334 1.00 0.00 H new ATOM 345 N ARG A 27 -10.613 -6.035 -0.017 1.00 0.00 N ATOM 346 CA ARG A 27 -9.496 -6.870 -0.470 1.00 0.00 C ATOM 347 C ARG A 27 -8.198 -6.053 -0.454 1.00 0.00 C ATOM 348 O ARG A 27 -7.120 -6.589 -0.191 1.00 0.00 O ATOM 349 CB ARG A 27 -9.753 -7.375 -1.891 1.00 0.00 C ATOM 350 CG ARG A 27 -10.827 -8.465 -1.871 1.00 0.00 C ATOM 351 CD ARG A 27 -10.970 -9.073 -3.270 1.00 0.00 C ATOM 352 NE ARG A 27 -9.973 -10.135 -3.474 1.00 0.00 N ATOM 353 CZ ARG A 27 -9.836 -10.795 -4.641 1.00 0.00 C ATOM 354 NH1 ARG A 27 -10.619 -10.559 -5.671 1.00 0.00 N ATOM 355 NH2 ARG A 27 -8.903 -11.702 -4.753 1.00 0.00 N ATOM 0 H ARG A 27 -11.233 -5.718 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.404 -7.722 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.072 -6.550 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.831 -7.769 -2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.559 -9.240 -1.153 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.779 -8.045 -1.547 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.974 -9.479 -3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.843 -8.297 -4.025 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.359 -10.383 -2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.357 -9.858 -5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.488 -11.077 -6.540 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.290 -11.903 -3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.788 -12.209 -5.630 1.00 0.00 H new ATOM 369 N THR A 28 -8.328 -4.742 -0.711 1.00 0.00 N ATOM 370 CA THR A 28 -7.179 -3.843 -0.695 1.00 0.00 C ATOM 371 C THR A 28 -6.851 -3.506 0.773 1.00 0.00 C ATOM 372 O THR A 28 -7.151 -4.307 1.662 1.00 0.00 O ATOM 373 CB THR A 28 -7.496 -2.576 -1.523 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.559 -1.867 -0.906 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.898 -2.958 -2.953 1.00 0.00 C ATOM 0 H THR A 28 -9.215 -4.289 -0.931 1.00 0.00 H new ATOM 0 HA THR A 28 -6.307 -4.315 -1.149 1.00 0.00 H new ATOM 0 HB THR A 28 -6.606 -1.948 -1.565 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.977 -2.433 -0.223 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.118 -2.055 -3.523 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.079 -3.497 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.783 -3.594 -2.925 1.00 0.00 H new ATOM 383 N ASN A 29 -6.240 -2.344 1.034 1.00 0.00 N ATOM 384 CA ASN A 29 -5.889 -1.949 2.401 1.00 0.00 C ATOM 385 C ASN A 29 -7.021 -1.160 3.081 1.00 0.00 C ATOM 386 O ASN A 29 -6.757 -0.344 3.969 1.00 0.00 O ATOM 387 CB ASN A 29 -4.614 -1.100 2.360 1.00 0.00 C ATOM 388 CG ASN A 29 -3.392 -2.006 2.268 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.339 -2.889 1.412 1.00 0.00 O ATOM 390 ND2 ASN A 29 -2.403 -1.844 3.100 1.00 0.00 N ATOM 0 H ASN A 29 -5.980 -1.664 0.319 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.726 -2.853 2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.643 -0.425 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.551 -0.479 3.254 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.584 -2.449 3.042 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.448 -1.112 3.809 1.00 0.00 H new ATOM 397 N GLY A 30 -8.273 -1.385 2.659 1.00 0.00 N ATOM 398 CA GLY A 30 -9.410 -0.664 3.231 1.00 0.00 C ATOM 399 C GLY A 30 -9.616 0.691 2.537 1.00 0.00 C ATOM 400 O GLY A 30 -10.383 1.524 3.025 1.00 0.00 O ATOM 0 H GLY A 30 -8.519 -2.055 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.313 -1.267 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.246 -0.508 4.297 1.00 0.00 H new ATOM 404 N MET A 31 -8.914 0.920 1.411 1.00 0.00 N ATOM 405 CA MET A 31 -9.014 2.181 0.686 1.00 0.00 C ATOM 406 C MET A 31 -9.471 1.955 -0.756 1.00 0.00 C ATOM 407 O MET A 31 -9.388 0.844 -1.281 1.00 0.00 O ATOM 408 CB MET A 31 -7.644 2.864 0.676 1.00 0.00 C ATOM 409 CG MET A 31 -7.457 3.687 1.951 1.00 0.00 C ATOM 410 SD MET A 31 -7.116 2.592 3.351 1.00 0.00 S ATOM 411 CE MET A 31 -5.749 3.545 4.066 1.00 0.00 C ATOM 0 H MET A 31 -8.275 0.244 0.992 1.00 0.00 H new ATOM 0 HA MET A 31 -9.751 2.809 1.187 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.856 2.115 0.599 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.557 3.509 -0.198 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.636 4.392 1.821 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.353 4.275 2.149 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.858 2.920 4.118 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.546 4.415 3.441 1.00 0.00 H new ATOM 0 HE3 MET A 31 -6.021 3.874 5.069 1.00 0.00 H new ATOM 421 N CYS A 32 -9.953 3.032 -1.381 1.00 0.00 N ATOM 422 CA CYS A 32 -10.422 2.974 -2.759 1.00 0.00 C ATOM 423 C CYS A 32 -9.219 2.833 -3.710 1.00 0.00 C ATOM 424 O CYS A 32 -8.166 2.353 -3.292 1.00 0.00 O ATOM 425 CB CYS A 32 -11.292 4.219 -3.061 1.00 0.00 C ATOM 426 SG CYS A 32 -10.305 5.742 -2.990 1.00 0.00 S ATOM 0 H CYS A 32 -10.027 3.954 -0.950 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.052 2.098 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.743 4.120 -4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.109 4.278 -2.342 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.959 6.653 -2.332 1.00 0.00 H new ATOM 431 N SER A 33 -9.380 3.217 -4.979 1.00 0.00 N ATOM 432 CA SER A 33 -8.299 3.088 -5.960 1.00 0.00 C ATOM 433 C SER A 33 -7.213 4.158 -5.778 1.00 0.00 C ATOM 434 O SER A 33 -6.021 3.845 -5.786 1.00 0.00 O ATOM 435 CB SER A 33 -8.875 3.168 -7.387 1.00 0.00 C ATOM 436 OG SER A 33 -10.135 3.834 -7.371 1.00 0.00 O ATOM 0 H SER A 33 -10.242 3.617 -5.350 1.00 0.00 H new ATOM 0 HA SER A 33 -7.830 2.117 -5.800 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.182 3.701 -8.038 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.991 2.165 -7.797 1.00 0.00 H new ATOM 0 HG SER A 33 -10.492 3.881 -8.283 1.00 0.00 H new ATOM 442 N VAL A 34 -7.628 5.417 -5.669 1.00 0.00 N ATOM 443 CA VAL A 34 -6.682 6.539 -5.544 1.00 0.00 C ATOM 444 C VAL A 34 -5.962 6.535 -4.187 1.00 0.00 C ATOM 445 O VAL A 34 -4.734 6.629 -4.128 1.00 0.00 O ATOM 446 CB VAL A 34 -7.427 7.878 -5.731 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.411 9.005 -5.918 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.347 7.809 -6.967 1.00 0.00 C ATOM 0 H VAL A 34 -8.610 5.693 -5.664 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.928 6.421 -6.322 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.034 8.071 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.937 9.951 -6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.770 9.066 -5.039 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.801 8.803 -6.799 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.866 8.760 -7.087 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.748 7.607 -7.855 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.077 7.011 -6.833 1.00 0.00 H new ATOM 458 N CYS A 35 -6.734 6.465 -3.104 1.00 0.00 N ATOM 459 CA CYS A 35 -6.172 6.488 -1.745 1.00 0.00 C ATOM 460 C CYS A 35 -5.209 5.318 -1.502 1.00 0.00 C ATOM 461 O CYS A 35 -4.216 5.468 -0.788 1.00 0.00 O ATOM 462 CB CYS A 35 -7.303 6.445 -0.712 1.00 0.00 C ATOM 463 SG CYS A 35 -8.344 7.922 -0.880 1.00 0.00 S ATOM 0 H CYS A 35 -7.751 6.392 -3.136 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.606 7.414 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.904 5.547 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.887 6.394 0.294 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.340 7.663 -1.675 1.00 0.00 H new ATOM 468 N TYR A 36 -5.523 4.155 -2.077 1.00 0.00 N ATOM 469 CA TYR A 36 -4.695 2.952 -1.899 1.00 0.00 C ATOM 470 C TYR A 36 -3.251 3.164 -2.379 1.00 0.00 C ATOM 471 O TYR A 36 -2.309 2.832 -1.657 1.00 0.00 O ATOM 472 CB TYR A 36 -5.349 1.759 -2.636 1.00 0.00 C ATOM 473 CG TYR A 36 -4.537 0.472 -2.498 1.00 0.00 C ATOM 474 CD1 TYR A 36 -3.960 0.107 -1.267 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.378 -0.359 -3.612 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.232 -1.084 -1.161 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.648 -1.549 -3.504 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.074 -1.911 -2.279 1.00 0.00 C ATOM 479 OH TYR A 36 -2.359 -3.085 -2.174 1.00 0.00 O ATOM 0 H TYR A 36 -6.342 4.017 -2.669 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.642 2.735 -0.832 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.352 1.597 -2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.459 2.004 -3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.079 0.746 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.819 -0.082 -4.558 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.792 -1.365 -0.216 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.528 -2.188 -4.366 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.347 -3.540 -3.042 1.00 0.00 H new ATOM 489 N LYS A 37 -3.085 3.710 -3.583 1.00 0.00 N ATOM 490 CA LYS A 37 -1.745 3.940 -4.124 1.00 0.00 C ATOM 491 C LYS A 37 -1.076 5.098 -3.390 1.00 0.00 C ATOM 492 O LYS A 37 0.105 5.026 -3.045 1.00 0.00 O ATOM 493 CB LYS A 37 -1.792 4.206 -5.642 1.00 0.00 C ATOM 494 CG LYS A 37 -2.633 5.446 -5.963 1.00 0.00 C ATOM 495 CD LYS A 37 -2.679 5.656 -7.475 1.00 0.00 C ATOM 496 CE LYS A 37 -3.256 7.038 -7.779 1.00 0.00 C ATOM 497 NZ LYS A 37 -3.599 7.126 -9.226 1.00 0.00 N ATOM 0 H LYS A 37 -3.849 3.998 -4.195 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.154 3.038 -3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.779 4.342 -6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.209 3.338 -6.153 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.643 5.324 -5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.206 6.323 -5.477 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.677 5.567 -7.896 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.290 4.884 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.144 7.214 -7.172 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.533 7.811 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.992 8.066 -9.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.742 6.976 -9.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.303 6.397 -9.461 1.00 0.00 H new ATOM 511 N GLU A 38 -1.839 6.172 -3.176 1.00 0.00 N ATOM 512 CA GLU A 38 -1.327 7.367 -2.500 1.00 0.00 C ATOM 513 C GLU A 38 -0.720 7.042 -1.132 1.00 0.00 C ATOM 514 O GLU A 38 0.305 7.620 -0.759 1.00 0.00 O ATOM 515 CB GLU A 38 -2.458 8.387 -2.321 1.00 0.00 C ATOM 516 CG GLU A 38 -2.676 9.147 -3.633 1.00 0.00 C ATOM 517 CD GLU A 38 -1.598 10.211 -3.800 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.355 10.933 -2.850 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.033 10.284 -4.878 1.00 0.00 O ATOM 0 H GLU A 38 -2.816 6.239 -3.462 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.538 7.781 -3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.376 7.879 -2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.209 9.085 -1.522 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.649 8.454 -4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.662 9.612 -3.635 1.00 0.00 H new ATOM 526 N HIS A 39 -1.355 6.130 -0.384 1.00 0.00 N ATOM 527 CA HIS A 39 -0.844 5.772 0.944 1.00 0.00 C ATOM 528 C HIS A 39 0.234 4.679 0.864 1.00 0.00 C ATOM 529 O HIS A 39 1.168 4.661 1.667 1.00 0.00 O ATOM 530 CB HIS A 39 -2.007 5.398 1.907 1.00 0.00 C ATOM 531 CG HIS A 39 -2.531 3.984 1.726 1.00 0.00 C ATOM 532 ND1 HIS A 39 -3.885 3.725 1.585 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.919 2.751 1.746 1.00 0.00 C ATOM 534 CE1 HIS A 39 -4.043 2.390 1.536 1.00 0.00 C ATOM 535 NE2 HIS A 39 -2.876 1.750 1.627 1.00 0.00 N ATOM 0 H HIS A 39 -2.202 5.638 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.354 6.650 1.364 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.666 5.519 2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.828 6.100 1.758 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.856 2.586 1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.998 1.896 1.435 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.720 0.742 1.612 1.00 0.00 H new ATOM 544 N LEU A 40 0.090 3.774 -0.108 1.00 0.00 N ATOM 545 CA LEU A 40 1.049 2.673 -0.291 1.00 0.00 C ATOM 546 C LEU A 40 2.452 3.200 -0.625 1.00 0.00 C ATOM 547 O LEU A 40 3.454 2.570 -0.282 1.00 0.00 O ATOM 548 CB LEU A 40 0.570 1.751 -1.419 1.00 0.00 C ATOM 549 CG LEU A 40 1.355 0.439 -1.393 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.860 -0.428 -0.231 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.148 -0.308 -2.718 1.00 0.00 C ATOM 0 H LEU A 40 -0.677 3.779 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 40 1.106 2.119 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.495 1.549 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.701 2.244 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 40 2.416 0.651 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.419 -1.364 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.009 0.104 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.201 -0.642 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.708 -1.243 -2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.088 -0.522 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.502 0.310 -3.543 1.00 0.00 H new ATOM 563 N GLN A 41 2.508 4.350 -1.297 1.00 0.00 N ATOM 564 CA GLN A 41 3.786 4.953 -1.684 1.00 0.00 C ATOM 565 C GLN A 41 4.589 5.397 -0.456 1.00 0.00 C ATOM 566 O GLN A 41 5.813 5.240 -0.422 1.00 0.00 O ATOM 567 CB GLN A 41 3.522 6.156 -2.601 1.00 0.00 C ATOM 568 CG GLN A 41 3.477 5.694 -4.062 1.00 0.00 C ATOM 569 CD GLN A 41 3.114 6.863 -4.969 1.00 0.00 C ATOM 570 OE1 GLN A 41 1.933 7.140 -5.184 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.065 7.566 -5.518 1.00 0.00 N ATOM 0 H GLN A 41 1.687 4.882 -1.584 1.00 0.00 H new ATOM 0 HA GLN A 41 4.375 4.204 -2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.579 6.631 -2.331 1.00 0.00 H new ATOM 0 HB3 GLN A 41 4.304 6.904 -2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.445 5.285 -4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 41 2.746 4.894 -4.176 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.041 7.333 -5.337 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.833 8.349 -6.129 1.00 0.00 H new ATOM 580 N ARG A 42 3.896 5.946 0.544 1.00 0.00 N ATOM 581 CA ARG A 42 4.556 6.409 1.769 1.00 0.00 C ATOM 582 C ARG A 42 4.865 5.241 2.707 1.00 0.00 C ATOM 583 O ARG A 42 5.849 5.278 3.449 1.00 0.00 O ATOM 584 CB ARG A 42 3.666 7.416 2.494 1.00 0.00 C ATOM 585 CG ARG A 42 3.640 8.724 1.703 1.00 0.00 C ATOM 586 CD ARG A 42 2.496 9.602 2.211 1.00 0.00 C ATOM 587 NE ARG A 42 2.300 10.746 1.313 1.00 0.00 N ATOM 588 CZ ARG A 42 3.172 11.768 1.234 1.00 0.00 C ATOM 589 NH1 ARG A 42 4.248 11.825 1.985 1.00 0.00 N ATOM 590 NH2 ARG A 42 2.934 12.739 0.395 1.00 0.00 N ATOM 0 H ARG A 42 2.885 6.081 0.532 1.00 0.00 H new ATOM 0 HA ARG A 42 5.495 6.883 1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.656 7.019 2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.043 7.594 3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.590 9.247 1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.510 8.517 0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.578 9.017 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.718 9.954 3.218 1.00 0.00 H new ATOM 0 HE ARG A 42 1.468 10.767 0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.443 11.080 2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.888 12.614 1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.097 12.716 -0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.585 13.521 0.322 1.00 0.00 H new ATOM 604 N GLN A 43 4.022 4.208 2.662 1.00 0.00 N ATOM 605 CA GLN A 43 4.213 3.031 3.501 1.00 0.00 C ATOM 606 C GLN A 43 5.348 2.167 2.944 1.00 0.00 C ATOM 607 O GLN A 43 6.130 1.592 3.702 1.00 0.00 O ATOM 608 CB GLN A 43 2.915 2.219 3.549 1.00 0.00 C ATOM 609 CG GLN A 43 2.875 1.368 4.822 1.00 0.00 C ATOM 610 CD GLN A 43 2.294 2.169 5.984 1.00 0.00 C ATOM 611 OE1 GLN A 43 1.463 3.058 5.782 1.00 0.00 O ATOM 612 NE2 GLN A 43 2.682 1.904 7.201 1.00 0.00 N ATOM 0 H GLN A 43 3.204 4.165 2.054 1.00 0.00 H new ATOM 0 HA GLN A 43 4.476 3.350 4.509 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.056 2.889 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 43 2.845 1.577 2.671 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.273 0.476 4.651 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.881 1.031 5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.369 1.169 7.369 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.298 2.432 7.985 1.00 0.00 H new