USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= 0.45 K(o=-12,f=-15!) USER MOD Set 1.2: A 27 CYS SG : rot 135:sc= 0.357 USER MOD Set 1.3: A 28 CYS SG : rot -53:sc= -5.69! USER MOD Set 1.4: A 30 GLN : amide:sc= -7.94! C(o=-12!,f=-19!) USER MOD Set 1.5: A 38 CYS SG : rot -75:sc= 0.581 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0454 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.442 K(o=-0.44,f=-1.8) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00201 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot -103:sc= 0.759 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.590 1.666 -1.368 1.00 0.00 N ATOM 188 CA TYR A 15 -0.568 2.552 -1.911 1.00 0.00 C ATOM 189 C TYR A 15 -0.970 3.068 -3.290 1.00 0.00 C ATOM 190 O TYR A 15 -1.854 2.510 -3.941 1.00 0.00 O ATOM 191 CB TYR A 15 0.775 1.825 -1.998 1.00 0.00 C ATOM 192 CG TYR A 15 0.868 0.861 -3.158 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.465 -0.463 -3.021 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.356 1.273 -4.392 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.549 -1.347 -4.079 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.442 0.395 -5.456 1.00 0.00 C ATOM 197 CZ TYR A 15 1.037 -0.913 -5.295 1.00 0.00 C ATOM 198 OH TYR A 15 1.121 -1.791 -6.350 1.00 0.00 O ATOM 0 HA TYR A 15 -0.469 3.404 -1.239 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.573 2.563 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.944 1.280 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.080 -0.806 -2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.674 2.297 -4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.234 -2.373 -3.955 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.824 0.732 -6.408 1.00 0.00 H new ATOM 0 HH TYR A 15 1.484 -1.327 -7.133 1.00 0.00 H new ATOM 208 N HIS A 16 -0.313 4.136 -3.730 1.00 0.00 N ATOM 209 CA HIS A 16 -0.600 4.728 -5.032 1.00 0.00 C ATOM 210 C HIS A 16 0.523 4.432 -6.021 1.00 0.00 C ATOM 211 O HIS A 16 1.701 4.607 -5.710 1.00 0.00 O ATOM 212 CB HIS A 16 -0.794 6.238 -4.899 1.00 0.00 C ATOM 213 CG HIS A 16 -2.195 6.634 -4.550 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.254 6.504 -5.426 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.712 7.157 -3.413 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.359 6.932 -4.843 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.057 7.334 -3.621 1.00 0.00 N ATOM 0 H HIS A 16 0.422 4.609 -3.204 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.521 4.284 -5.410 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.117 6.617 -4.133 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.513 6.716 -5.838 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.167 7.391 -2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.342 6.950 -5.289 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.717 7.714 -2.942 1.00 0.00 H new ATOM 225 N SER A 17 0.150 3.983 -7.215 1.00 0.00 N ATOM 226 CA SER A 17 1.125 3.659 -8.250 1.00 0.00 C ATOM 227 C SER A 17 1.381 4.863 -9.152 1.00 0.00 C ATOM 228 O SER A 17 1.568 4.718 -10.360 1.00 0.00 O ATOM 229 CB SER A 17 0.640 2.474 -9.086 1.00 0.00 C ATOM 230 OG SER A 17 -0.370 2.872 -9.997 1.00 0.00 O ATOM 0 H SER A 17 -0.821 3.835 -7.490 1.00 0.00 H new ATOM 0 HA SER A 17 2.061 3.389 -7.760 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.479 2.044 -9.633 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.255 1.695 -8.429 1.00 0.00 H new ATOM 0 HG SER A 17 -0.662 2.097 -10.521 1.00 0.00 H new ATOM 236 N GLY A 18 1.386 6.051 -8.556 1.00 0.00 N ATOM 237 CA GLY A 18 1.617 7.263 -9.321 1.00 0.00 C ATOM 238 C GLY A 18 1.979 8.443 -8.440 1.00 0.00 C ATOM 239 O GLY A 18 1.984 8.333 -7.214 1.00 0.00 O ATOM 0 H GLY A 18 1.234 6.196 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.419 7.089 -10.038 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.722 7.503 -9.895 1.00 0.00 H new ATOM 243 N PHE A 19 2.284 9.574 -9.066 1.00 0.00 N ATOM 244 CA PHE A 19 2.652 10.779 -8.331 1.00 0.00 C ATOM 245 C PHE A 19 1.491 11.770 -8.296 1.00 0.00 C ATOM 246 O PHE A 19 0.401 11.484 -8.791 1.00 0.00 O ATOM 247 CB PHE A 19 3.878 11.436 -8.968 1.00 0.00 C ATOM 248 CG PHE A 19 5.036 10.496 -9.146 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.618 9.875 -8.052 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.543 10.232 -10.408 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.683 9.011 -8.214 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.609 9.368 -10.576 1.00 0.00 C ATOM 253 CZ PHE A 19 7.179 8.755 -9.478 1.00 0.00 C ATOM 0 H PHE A 19 2.284 9.682 -10.080 1.00 0.00 H new ATOM 0 HA PHE A 19 2.893 10.491 -7.308 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.598 11.844 -9.939 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.194 12.276 -8.349 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.234 10.069 -7.061 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.100 10.707 -11.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.128 8.535 -7.353 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.996 9.173 -11.565 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.010 8.077 -9.607 1.00 0.00 H new ATOM 263 N PHE A 20 1.735 12.936 -7.708 1.00 0.00 N ATOM 264 CA PHE A 20 0.711 13.969 -7.606 1.00 0.00 C ATOM 265 C PHE A 20 1.140 15.234 -8.343 1.00 0.00 C ATOM 266 O PHE A 20 2.071 15.924 -7.925 1.00 0.00 O ATOM 267 CB PHE A 20 0.427 14.293 -6.138 1.00 0.00 C ATOM 268 CG PHE A 20 -0.783 15.160 -5.938 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.056 14.614 -5.965 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.647 16.522 -5.725 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.172 15.409 -5.782 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.759 17.323 -5.540 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.023 16.766 -5.570 1.00 0.00 C ATOM 0 H PHE A 20 2.633 13.189 -7.295 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.199 13.590 -8.070 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.291 13.361 -5.588 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.296 14.792 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.178 13.554 -6.131 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.339 16.963 -5.703 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.159 14.970 -5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.639 18.383 -5.372 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.893 17.390 -5.428 1.00 0.00 H new ATOM 283 N VAL A 21 0.455 15.534 -9.441 1.00 0.00 N ATOM 284 CA VAL A 21 0.764 16.717 -10.237 1.00 0.00 C ATOM 285 C VAL A 21 -0.504 17.481 -10.601 1.00 0.00 C ATOM 286 O VAL A 21 -1.577 16.893 -10.740 1.00 0.00 O ATOM 287 CB VAL A 21 1.513 16.343 -11.530 1.00 0.00 C ATOM 288 CG1 VAL A 21 1.829 17.589 -12.343 1.00 0.00 C ATOM 289 CG2 VAL A 21 2.783 15.571 -11.205 1.00 0.00 C ATOM 0 H VAL A 21 -0.318 14.974 -9.801 1.00 0.00 H new ATOM 0 HA VAL A 21 1.405 17.352 -9.625 1.00 0.00 H new ATOM 0 HB VAL A 21 0.869 15.701 -12.130 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.358 17.305 -13.253 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.901 18.097 -12.606 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.455 18.259 -11.753 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.300 15.315 -12.130 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.434 16.186 -10.584 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.526 14.658 -10.668 1.00 0.00 H new ATOM 299 N ASP A 22 -0.373 18.794 -10.753 1.00 0.00 N ATOM 300 CA ASP A 22 -1.509 19.640 -11.102 1.00 0.00 C ATOM 301 C ASP A 22 -2.688 19.380 -10.169 1.00 0.00 C ATOM 302 O ASP A 22 -3.823 19.227 -10.615 1.00 0.00 O ATOM 303 CB ASP A 22 -1.927 19.395 -12.553 1.00 0.00 C ATOM 304 CG ASP A 22 -0.762 19.501 -13.517 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.025 20.463 -13.395 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.636 18.620 -14.393 1.00 0.00 O ATOM 0 H ASP A 22 0.508 19.296 -10.640 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.204 20.680 -10.990 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.375 18.405 -12.637 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.694 20.117 -12.834 1.00 0.00 H new ATOM 311 N GLY A 23 -2.408 19.332 -8.870 1.00 0.00 N ATOM 312 CA GLY A 23 -3.455 19.089 -7.895 1.00 0.00 C ATOM 313 C GLY A 23 -4.256 17.840 -8.204 1.00 0.00 C ATOM 314 O GLY A 23 -5.467 17.799 -7.979 1.00 0.00 O ATOM 0 H GLY A 23 -1.476 19.457 -8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.010 18.996 -6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.125 19.948 -7.864 1.00 0.00 H new ATOM 318 N LYS A 24 -3.583 16.819 -8.721 1.00 0.00 N ATOM 319 CA LYS A 24 -4.238 15.562 -9.062 1.00 0.00 C ATOM 320 C LYS A 24 -3.212 14.464 -9.320 1.00 0.00 C ATOM 321 O LYS A 24 -2.100 14.735 -9.778 1.00 0.00 O ATOM 322 CB LYS A 24 -5.126 15.744 -10.296 1.00 0.00 C ATOM 323 CG LYS A 24 -4.356 16.126 -11.548 1.00 0.00 C ATOM 324 CD LYS A 24 -5.272 16.229 -12.756 1.00 0.00 C ATOM 325 CE LYS A 24 -6.006 17.561 -12.788 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.281 17.474 -13.551 1.00 0.00 N ATOM 0 H LYS A 24 -2.582 16.837 -8.914 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.857 15.264 -8.216 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.669 14.818 -10.482 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.870 16.513 -10.088 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.852 17.080 -11.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.581 15.384 -11.740 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.687 16.113 -13.668 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.996 15.414 -12.736 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.214 17.885 -11.768 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.364 18.318 -13.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.751 18.402 -13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.080 17.189 -14.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.904 16.770 -13.107 1.00 0.00 H new ATOM 340 N PHE A 25 -3.590 13.225 -9.026 1.00 0.00 N ATOM 341 CA PHE A 25 -2.701 12.086 -9.227 1.00 0.00 C ATOM 342 C PHE A 25 -2.632 11.704 -10.703 1.00 0.00 C ATOM 343 O PHE A 25 -3.361 12.251 -11.532 1.00 0.00 O ATOM 344 CB PHE A 25 -3.176 10.889 -8.401 1.00 0.00 C ATOM 345 CG PHE A 25 -2.676 10.902 -6.985 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.392 10.475 -6.687 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.490 11.338 -5.953 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.928 10.485 -5.384 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.031 11.352 -4.649 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.749 10.924 -4.364 1.00 0.00 C ATOM 0 H PHE A 25 -4.506 12.983 -8.648 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.703 12.373 -8.897 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.266 10.873 -8.393 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.847 9.970 -8.886 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.746 10.130 -7.481 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.494 11.671 -6.169 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.075 10.150 -5.165 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.675 11.697 -3.853 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.389 10.933 -3.346 1.00 0.00 H new ATOM 360 N LEU A 26 -1.750 10.764 -11.024 1.00 0.00 N ATOM 361 CA LEU A 26 -1.583 10.308 -12.399 1.00 0.00 C ATOM 362 C LEU A 26 -2.003 8.849 -12.543 1.00 0.00 C ATOM 363 O LEU A 26 -2.335 8.393 -13.638 1.00 0.00 O ATOM 364 CB LEU A 26 -0.129 10.479 -12.841 1.00 0.00 C ATOM 365 CG LEU A 26 0.330 11.915 -13.101 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.724 12.592 -11.797 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.489 11.934 -14.086 1.00 0.00 C ATOM 0 H LEU A 26 -1.139 10.303 -10.350 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.224 10.916 -13.038 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.515 10.046 -12.076 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.023 9.900 -13.752 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.500 12.469 -13.538 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.048 13.613 -12.000 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.133 12.611 -11.123 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.540 12.038 -11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.802 12.963 -14.259 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.324 11.364 -13.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.173 11.488 -15.029 1.00 0.00 H new ATOM 379 N CYS A 27 -1.988 8.122 -11.432 1.00 0.00 N ATOM 380 CA CYS A 27 -2.368 6.715 -11.434 1.00 0.00 C ATOM 381 C CYS A 27 -3.882 6.560 -11.556 1.00 0.00 C ATOM 382 O CYS A 27 -4.376 5.871 -12.449 1.00 0.00 O ATOM 383 CB CYS A 27 -1.876 6.029 -10.156 1.00 0.00 C ATOM 384 SG CYS A 27 -2.118 7.016 -8.644 1.00 0.00 S ATOM 0 H CYS A 27 -1.717 8.484 -10.518 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.900 6.240 -12.297 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.396 5.078 -10.043 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.815 5.802 -10.263 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.597 6.258 -7.703 1.00 0.00 H new ATOM 389 N CYS A 28 -4.611 7.206 -10.652 1.00 0.00 N ATOM 390 CA CYS A 28 -6.067 7.142 -10.658 1.00 0.00 C ATOM 391 C CYS A 28 -6.673 8.525 -10.876 1.00 0.00 C ATOM 392 O CYS A 28 -7.810 8.784 -10.482 1.00 0.00 O ATOM 393 CB CYS A 28 -6.577 6.551 -9.341 1.00 0.00 C ATOM 394 SG CYS A 28 -5.877 7.336 -7.854 1.00 0.00 S ATOM 0 H CYS A 28 -4.217 7.780 -9.906 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.374 6.498 -11.482 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.663 6.643 -9.310 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.346 5.486 -9.319 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.579 7.327 -7.928 1.00 0.00 H new ATOM 399 N GLN A 29 -5.904 9.409 -11.505 1.00 0.00 N ATOM 400 CA GLN A 29 -6.364 10.765 -11.774 1.00 0.00 C ATOM 401 C GLN A 29 -7.248 11.276 -10.640 1.00 0.00 C ATOM 402 O GLN A 29 -8.269 11.918 -10.880 1.00 0.00 O ATOM 403 CB GLN A 29 -7.132 10.813 -13.096 1.00 0.00 C ATOM 404 CG GLN A 29 -6.233 10.876 -14.320 1.00 0.00 C ATOM 405 CD GLN A 29 -5.363 9.644 -14.470 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.787 8.529 -14.163 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.138 9.837 -14.943 1.00 0.00 N ATOM 0 H GLN A 29 -4.960 9.210 -11.837 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.489 11.410 -11.847 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.769 9.932 -13.169 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.789 11.682 -13.093 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.848 10.992 -15.212 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.597 11.759 -14.254 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.827 10.778 -15.185 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.508 9.044 -15.065 1.00 0.00 H new ATOM 416 N GLN A 30 -6.847 10.985 -9.408 1.00 0.00 N ATOM 417 CA GLN A 30 -7.602 11.415 -8.237 1.00 0.00 C ATOM 418 C GLN A 30 -7.122 12.777 -7.747 1.00 0.00 C ATOM 419 O GLN A 30 -5.927 12.984 -7.535 1.00 0.00 O ATOM 420 CB GLN A 30 -7.478 10.382 -7.115 1.00 0.00 C ATOM 421 CG GLN A 30 -8.462 9.230 -7.236 1.00 0.00 C ATOM 422 CD GLN A 30 -8.235 8.157 -6.189 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.206 8.140 -5.513 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.198 7.254 -6.049 1.00 0.00 N ATOM 0 H GLN A 30 -6.003 10.453 -9.194 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.649 11.503 -8.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.464 9.983 -7.110 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.630 10.879 -6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.478 9.614 -7.143 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.378 8.788 -8.229 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.034 7.306 -6.631 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.102 6.508 -5.360 1.00 0.00 H new ATOM 433 N SER A 31 -8.060 13.701 -7.570 1.00 0.00 N ATOM 434 CA SER A 31 -7.731 15.045 -7.109 1.00 0.00 C ATOM 435 C SER A 31 -7.865 15.147 -5.592 1.00 0.00 C ATOM 436 O SER A 31 -8.577 16.010 -5.077 1.00 0.00 O ATOM 437 CB SER A 31 -8.639 16.075 -7.783 1.00 0.00 C ATOM 438 OG SER A 31 -8.221 16.330 -9.113 1.00 0.00 O ATOM 0 H SER A 31 -9.054 13.544 -7.739 1.00 0.00 H new ATOM 0 HA SER A 31 -6.696 15.252 -7.380 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.667 15.713 -7.785 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.629 17.003 -7.211 1.00 0.00 H new ATOM 0 HG SER A 31 -8.818 16.990 -9.523 1.00 0.00 H new ATOM 444 N CYS A 32 -7.176 14.261 -4.883 1.00 0.00 N ATOM 445 CA CYS A 32 -7.217 14.248 -3.426 1.00 0.00 C ATOM 446 C CYS A 32 -5.858 13.865 -2.846 1.00 0.00 C ATOM 447 O CYS A 32 -5.454 12.703 -2.897 1.00 0.00 O ATOM 448 CB CYS A 32 -8.288 13.273 -2.933 1.00 0.00 C ATOM 449 SG CYS A 32 -9.041 13.738 -1.341 1.00 0.00 S ATOM 0 H CYS A 32 -6.581 13.541 -5.294 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.467 15.253 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.072 13.200 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.845 12.282 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.935 12.855 -1.009 1.00 0.00 H new ATOM 454 N LYS A 33 -5.158 14.850 -2.294 1.00 0.00 N ATOM 455 CA LYS A 33 -3.846 14.617 -1.703 1.00 0.00 C ATOM 456 C LYS A 33 -3.838 13.331 -0.883 1.00 0.00 C ATOM 457 O LYS A 33 -2.837 12.616 -0.841 1.00 0.00 O ATOM 458 CB LYS A 33 -3.445 15.801 -0.819 1.00 0.00 C ATOM 459 CG LYS A 33 -1.994 15.760 -0.369 1.00 0.00 C ATOM 460 CD LYS A 33 -1.658 16.933 0.535 1.00 0.00 C ATOM 461 CE LYS A 33 -0.181 17.286 0.466 1.00 0.00 C ATOM 462 NZ LYS A 33 0.220 18.215 1.558 1.00 0.00 N ATOM 0 H LYS A 33 -5.477 15.817 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.124 14.514 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.621 16.728 -1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.089 15.822 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.802 14.826 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.341 15.773 -1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.254 17.799 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.927 16.690 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.413 16.374 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.038 17.744 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.234 18.431 1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.329 19.095 1.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.035 17.769 2.479 1.00 0.00 H new ATOM 476 N ALA A 34 -4.961 13.042 -0.234 1.00 0.00 N ATOM 477 CA ALA A 34 -5.085 11.841 0.583 1.00 0.00 C ATOM 478 C ALA A 34 -6.112 10.880 -0.007 1.00 0.00 C ATOM 479 O ALA A 34 -6.910 10.288 0.719 1.00 0.00 O ATOM 480 CB ALA A 34 -5.460 12.209 2.010 1.00 0.00 C ATOM 0 H ALA A 34 -5.799 13.624 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.119 11.337 0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.549 11.302 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.688 12.850 2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.412 12.739 2.011 1.00 0.00 H new ATOM 486 N ALA A 35 -6.087 10.732 -1.328 1.00 0.00 N ATOM 487 CA ALA A 35 -7.016 9.842 -2.013 1.00 0.00 C ATOM 488 C ALA A 35 -6.805 8.393 -1.586 1.00 0.00 C ATOM 489 O ALA A 35 -5.706 7.984 -1.213 1.00 0.00 O ATOM 490 CB ALA A 35 -6.860 9.977 -3.521 1.00 0.00 C ATOM 0 H ALA A 35 -5.434 11.217 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.029 10.131 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.560 9.307 -4.021 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.068 11.005 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.841 9.716 -3.806 1.00 0.00 H new ATOM 496 N PRO A 36 -7.883 7.597 -1.640 1.00 0.00 N ATOM 497 CA PRO A 36 -7.842 6.182 -1.263 1.00 0.00 C ATOM 498 C PRO A 36 -7.048 5.339 -2.256 1.00 0.00 C ATOM 499 O PRO A 36 -7.346 5.325 -3.449 1.00 0.00 O ATOM 500 CB PRO A 36 -9.315 5.768 -1.269 1.00 0.00 C ATOM 501 CG PRO A 36 -9.970 6.718 -2.212 1.00 0.00 C ATOM 502 CD PRO A 36 -9.226 8.017 -2.075 1.00 0.00 C ATOM 0 HA PRO A 36 -7.347 6.032 -0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.435 4.736 -1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.750 5.836 -0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.922 6.347 -3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.025 6.845 -1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.191 8.561 -3.019 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.697 8.675 -1.345 1.00 0.00 H new ATOM 510 N GLY A 37 -6.036 4.637 -1.754 1.00 0.00 N ATOM 511 CA GLY A 37 -5.216 3.802 -2.612 1.00 0.00 C ATOM 512 C GLY A 37 -6.015 3.154 -3.726 1.00 0.00 C ATOM 513 O GLY A 37 -6.827 2.262 -3.480 1.00 0.00 O ATOM 0 H GLY A 37 -5.770 4.632 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.418 4.405 -3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.740 3.026 -2.012 1.00 0.00 H new ATOM 517 N CYS A 38 -5.784 3.604 -4.955 1.00 0.00 N ATOM 518 CA CYS A 38 -6.490 3.064 -6.112 1.00 0.00 C ATOM 519 C CYS A 38 -6.213 1.572 -6.270 1.00 0.00 C ATOM 520 O CYS A 38 -7.077 0.811 -6.709 1.00 0.00 O ATOM 521 CB CYS A 38 -6.074 3.808 -7.382 1.00 0.00 C ATOM 522 SG CYS A 38 -4.273 3.992 -7.580 1.00 0.00 S ATOM 0 H CYS A 38 -5.114 4.341 -5.176 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.559 3.202 -5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.472 3.278 -8.247 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.531 4.798 -7.377 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.840 4.915 -6.773 1.00 0.00 H new ATOM 527 N THR A 39 -5.003 1.158 -5.909 1.00 0.00 N ATOM 528 CA THR A 39 -4.611 -0.242 -6.010 1.00 0.00 C ATOM 529 C THR A 39 -5.650 -1.152 -5.366 1.00 0.00 C ATOM 530 O THR A 39 -5.857 -2.284 -5.806 1.00 0.00 O ATOM 531 CB THR A 39 -3.243 -0.492 -5.347 1.00 0.00 C ATOM 532 OG1 THR A 39 -3.263 -0.025 -3.993 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.133 0.209 -6.114 1.00 0.00 C ATOM 0 H THR A 39 -4.276 1.773 -5.543 1.00 0.00 H new ATOM 0 HA THR A 39 -4.539 -0.474 -7.073 1.00 0.00 H new ATOM 0 HB THR A 39 -3.049 -1.565 -5.359 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.793 0.833 -3.936 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.177 0.018 -5.627 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.102 -0.169 -7.136 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.324 1.282 -6.130 1.00 0.00 H new