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= 0.636 K(o=3.1,f=0.84) USER MOD Set 1.2: A 27 CYS SG : rot 58:sc= -0.418 USER MOD Set 1.3: A 28 CYS SG : rot 146:sc= 1.51 USER MOD Set 1.4: A 30 GLN : amide:sc= 1.06 K(o=3.1,f=-2.2!) USER MOD Set 1.5: A 38 CYS SG : rot -87:sc= 0.281 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 69:sc= 0.463 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.88! C(o=-1.9!,f=-2.7!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.161 1.418 -1.975 1.00 0.00 N ATOM 188 CA TYR A 15 -0.505 2.697 -2.217 1.00 0.00 C ATOM 189 C TYR A 15 -0.793 3.199 -3.629 1.00 0.00 C ATOM 190 O TYR A 15 -1.445 2.519 -4.421 1.00 0.00 O ATOM 191 CB TYR A 15 1.005 2.567 -2.008 1.00 0.00 C ATOM 192 CG TYR A 15 1.737 2.015 -3.211 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.493 0.725 -3.665 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.672 2.785 -3.892 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.161 0.217 -4.763 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.343 2.285 -4.992 1.00 0.00 C ATOM 197 CZ TYR A 15 3.084 1.001 -5.423 1.00 0.00 C ATOM 198 OH TYR A 15 3.750 0.498 -6.517 1.00 0.00 O ATOM 0 HA TYR A 15 -0.903 3.421 -1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.415 3.546 -1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.190 1.919 -1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.770 0.109 -3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.878 3.791 -3.556 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.961 -0.789 -5.102 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.066 2.897 -5.511 1.00 0.00 H new ATOM 0 HH TYR A 15 4.364 1.177 -6.867 1.00 0.00 H new ATOM 208 N HIS A 16 -0.301 4.396 -3.936 1.00 0.00 N ATOM 209 CA HIS A 16 -0.503 4.990 -5.253 1.00 0.00 C ATOM 210 C HIS A 16 0.647 4.638 -6.190 1.00 0.00 C ATOM 211 O HIS A 16 1.796 5.004 -5.943 1.00 0.00 O ATOM 212 CB HIS A 16 -0.636 6.508 -5.134 1.00 0.00 C ATOM 213 CG HIS A 16 -1.924 6.952 -4.513 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.110 7.028 -5.212 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.208 7.342 -3.248 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.068 7.447 -4.404 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.547 7.645 -3.206 1.00 0.00 N ATOM 0 H HIS A 16 0.240 4.973 -3.291 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.424 4.584 -5.671 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.194 6.891 -4.541 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.550 6.950 -6.126 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.511 7.403 -2.425 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.102 7.601 -4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.056 7.970 -2.384 1.00 0.00 H new ATOM 225 N SER A 17 0.330 3.926 -7.267 1.00 0.00 N ATOM 226 CA SER A 17 1.338 3.521 -8.240 1.00 0.00 C ATOM 227 C SER A 17 1.580 4.626 -9.263 1.00 0.00 C ATOM 228 O SER A 17 1.634 4.373 -10.466 1.00 0.00 O ATOM 229 CB SER A 17 0.905 2.237 -8.951 1.00 0.00 C ATOM 230 OG SER A 17 -0.163 2.488 -9.850 1.00 0.00 O ATOM 0 H SER A 17 -0.617 3.618 -7.488 1.00 0.00 H new ATOM 0 HA SER A 17 2.269 3.335 -7.705 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.751 1.815 -9.494 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.598 1.495 -8.214 1.00 0.00 H new ATOM 0 HG SER A 17 0.164 3.019 -10.606 1.00 0.00 H new ATOM 236 N GLY A 18 1.727 5.854 -8.775 1.00 0.00 N ATOM 237 CA GLY A 18 1.962 6.981 -9.659 1.00 0.00 C ATOM 238 C GLY A 18 2.310 8.248 -8.904 1.00 0.00 C ATOM 239 O GLY A 18 2.221 8.292 -7.676 1.00 0.00 O ATOM 0 H GLY A 18 1.688 6.089 -7.783 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.772 6.737 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.073 7.155 -10.264 1.00 0.00 H new ATOM 243 N PHE A 19 2.707 9.282 -9.638 1.00 0.00 N ATOM 244 CA PHE A 19 3.073 10.555 -9.029 1.00 0.00 C ATOM 245 C PHE A 19 1.847 11.449 -8.859 1.00 0.00 C ATOM 246 O PHE A 19 0.743 11.091 -9.271 1.00 0.00 O ATOM 247 CB PHE A 19 4.123 11.270 -9.882 1.00 0.00 C ATOM 248 CG PHE A 19 5.252 10.377 -10.315 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.381 10.233 -9.525 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.182 9.682 -11.511 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.420 9.413 -9.921 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.218 8.860 -11.913 1.00 0.00 C ATOM 253 CZ PHE A 19 7.338 8.725 -11.117 1.00 0.00 C ATOM 0 H PHE A 19 2.783 9.263 -10.655 1.00 0.00 H new ATOM 0 HA PHE A 19 3.492 10.350 -8.044 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.640 11.686 -10.766 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.530 12.108 -9.317 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.450 10.768 -8.589 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.308 9.784 -12.137 1.00 0.00 H new ATOM 0 HE1 PHE A 19 8.295 9.310 -9.297 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.151 8.324 -12.848 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.149 8.083 -11.428 1.00 0.00 H new ATOM 263 N PHE A 20 2.050 12.612 -8.250 1.00 0.00 N ATOM 264 CA PHE A 20 0.962 13.556 -8.023 1.00 0.00 C ATOM 265 C PHE A 20 1.382 14.973 -8.407 1.00 0.00 C ATOM 266 O PHE A 20 2.138 15.624 -7.687 1.00 0.00 O ATOM 267 CB PHE A 20 0.524 13.522 -6.558 1.00 0.00 C ATOM 268 CG PHE A 20 -0.472 14.588 -6.204 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.048 15.839 -5.785 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.833 14.341 -6.291 1.00 0.00 C ATOM 271 CE1 PHE A 20 -0.962 16.822 -5.458 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.751 15.322 -5.966 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.315 16.564 -5.550 1.00 0.00 C ATOM 0 H PHE A 20 2.958 12.924 -7.905 1.00 0.00 H new ATOM 0 HA PHE A 20 0.122 13.261 -8.652 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.092 12.546 -6.339 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.402 13.632 -5.922 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.009 16.048 -5.713 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.180 13.371 -6.616 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.618 17.792 -5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.809 15.117 -6.037 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.031 17.332 -5.297 1.00 0.00 H new ATOM 283 N VAL A 21 0.887 15.442 -9.548 1.00 0.00 N ATOM 284 CA VAL A 21 1.209 16.780 -10.029 1.00 0.00 C ATOM 285 C VAL A 21 -0.056 17.570 -10.347 1.00 0.00 C ATOM 286 O VAL A 21 -1.141 17.000 -10.470 1.00 0.00 O ATOM 287 CB VAL A 21 2.097 16.726 -11.285 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.144 15.631 -11.153 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.247 16.514 -12.529 1.00 0.00 C ATOM 0 H VAL A 21 0.261 14.915 -10.157 1.00 0.00 H new ATOM 0 HA VAL A 21 1.754 17.281 -9.229 1.00 0.00 H new ATOM 0 HB VAL A 21 2.615 17.680 -11.384 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.762 15.608 -12.051 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.772 15.831 -10.285 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.649 14.668 -11.029 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.891 16.478 -13.408 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.701 15.575 -12.441 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.539 17.337 -12.631 1.00 0.00 H new ATOM 299 N ASP A 22 0.092 18.883 -10.478 1.00 0.00 N ATOM 300 CA ASP A 22 -1.039 19.752 -10.783 1.00 0.00 C ATOM 301 C ASP A 22 -2.220 19.451 -9.865 1.00 0.00 C ATOM 302 O ASP A 22 -3.365 19.384 -10.311 1.00 0.00 O ATOM 303 CB ASP A 22 -1.459 19.585 -12.244 1.00 0.00 C ATOM 304 CG ASP A 22 -2.126 20.828 -12.801 1.00 0.00 C ATOM 305 OD1 ASP A 22 -1.798 21.937 -12.333 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.976 20.689 -13.706 1.00 0.00 O ATOM 0 H ASP A 22 0.983 19.369 -10.378 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.727 20.783 -10.618 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.582 19.346 -12.846 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.143 18.741 -12.328 1.00 0.00 H new ATOM 311 N GLY A 23 -1.932 19.269 -8.579 1.00 0.00 N ATOM 312 CA GLY A 23 -2.980 18.977 -7.619 1.00 0.00 C ATOM 313 C GLY A 23 -3.840 17.800 -8.039 1.00 0.00 C ATOM 314 O GLY A 23 -5.064 17.843 -7.921 1.00 0.00 O ATOM 0 H GLY A 23 -0.992 19.319 -8.186 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.531 18.767 -6.648 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.610 19.858 -7.495 1.00 0.00 H new ATOM 318 N LYS A 24 -3.197 16.746 -8.534 1.00 0.00 N ATOM 319 CA LYS A 24 -3.910 15.554 -8.974 1.00 0.00 C ATOM 320 C LYS A 24 -2.943 14.394 -9.196 1.00 0.00 C ATOM 321 O LYS A 24 -1.780 14.600 -9.543 1.00 0.00 O ATOM 322 CB LYS A 24 -4.682 15.842 -10.263 1.00 0.00 C ATOM 323 CG LYS A 24 -3.789 16.192 -11.442 1.00 0.00 C ATOM 324 CD LYS A 24 -4.480 15.914 -12.766 1.00 0.00 C ATOM 325 CE LYS A 24 -3.500 15.967 -13.927 1.00 0.00 C ATOM 326 NZ LYS A 24 -4.187 16.234 -15.222 1.00 0.00 N ATOM 0 H LYS A 24 -2.184 16.695 -8.640 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.615 15.273 -8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.283 14.969 -10.519 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.375 16.665 -10.086 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.511 17.245 -11.389 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.866 15.615 -11.384 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.953 14.932 -12.732 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.273 16.645 -12.924 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.759 16.745 -13.742 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.961 15.022 -13.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.484 16.262 -15.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.876 15.478 -15.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.681 17.148 -15.171 1.00 0.00 H new ATOM 340 N PHE A 25 -3.433 13.175 -8.996 1.00 0.00 N ATOM 341 CA PHE A 25 -2.614 11.983 -9.175 1.00 0.00 C ATOM 342 C PHE A 25 -2.564 11.572 -10.643 1.00 0.00 C ATOM 343 O PHE A 25 -3.373 12.026 -11.455 1.00 0.00 O ATOM 344 CB PHE A 25 -3.160 10.830 -8.330 1.00 0.00 C ATOM 345 CG PHE A 25 -2.914 10.997 -6.858 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.640 10.842 -6.333 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.954 11.309 -5.998 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.410 10.995 -4.979 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.730 11.464 -4.644 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.456 11.306 -4.133 1.00 0.00 C ATOM 0 H PHE A 25 -4.394 12.987 -8.710 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.601 12.217 -8.847 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.232 10.739 -8.503 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.703 9.898 -8.663 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.818 10.599 -6.990 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.952 11.433 -6.391 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.413 10.871 -4.583 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.550 11.709 -3.985 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.279 11.425 -3.074 1.00 0.00 H new ATOM 360 N LEU A 26 -1.609 10.712 -10.980 1.00 0.00 N ATOM 361 CA LEU A 26 -1.452 10.240 -12.351 1.00 0.00 C ATOM 362 C LEU A 26 -1.760 8.749 -12.452 1.00 0.00 C ATOM 363 O LEU A 26 -1.871 8.200 -13.549 1.00 0.00 O ATOM 364 CB LEU A 26 -0.031 10.513 -12.847 1.00 0.00 C ATOM 365 CG LEU A 26 0.351 11.984 -13.009 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.880 12.548 -11.700 1.00 0.00 C ATOM 367 CD2 LEU A 26 1.382 12.147 -14.117 1.00 0.00 C ATOM 0 H LEU A 26 -0.931 10.327 -10.322 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.159 10.782 -12.978 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.670 10.050 -12.152 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.099 10.016 -13.809 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.543 12.543 -13.285 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.146 13.596 -11.837 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.111 12.466 -10.931 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.762 11.987 -11.392 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.643 13.200 -14.219 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.276 11.574 -13.870 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.967 11.783 -15.057 1.00 0.00 H new ATOM 379 N CYS A 27 -1.900 8.100 -11.302 1.00 0.00 N ATOM 380 CA CYS A 27 -2.197 6.674 -11.259 1.00 0.00 C ATOM 381 C CYS A 27 -3.704 6.432 -11.232 1.00 0.00 C ATOM 382 O CYS A 27 -4.204 5.487 -11.844 1.00 0.00 O ATOM 383 CB CYS A 27 -1.545 6.031 -10.033 1.00 0.00 C ATOM 384 SG CYS A 27 -1.684 7.025 -8.511 1.00 0.00 S ATOM 0 H CYS A 27 -1.812 8.540 -10.386 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.789 6.217 -12.161 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.002 5.056 -9.861 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.490 5.856 -10.245 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.938 7.255 -8.256 1.00 0.00 H new ATOM 389 N CYS A 28 -4.423 7.293 -10.518 1.00 0.00 N ATOM 390 CA CYS A 28 -5.871 7.175 -10.411 1.00 0.00 C ATOM 391 C CYS A 28 -6.559 8.443 -10.909 1.00 0.00 C ATOM 392 O CYS A 28 -7.736 8.422 -11.266 1.00 0.00 O ATOM 393 CB CYS A 28 -6.275 6.900 -8.961 1.00 0.00 C ATOM 394 SG CYS A 28 -5.266 7.782 -7.727 1.00 0.00 S ATOM 0 H CYS A 28 -4.025 8.080 -10.005 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.189 6.340 -11.036 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.320 7.180 -8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.205 5.829 -8.773 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.010 8.109 -6.712 1.00 0.00 H new ATOM 399 N GLN A 29 -5.814 9.544 -10.932 1.00 0.00 N ATOM 400 CA GLN A 29 -6.353 10.820 -11.386 1.00 0.00 C ATOM 401 C GLN A 29 -7.552 11.237 -10.541 1.00 0.00 C ATOM 402 O GLN A 29 -8.539 11.756 -11.061 1.00 0.00 O ATOM 403 CB GLN A 29 -6.757 10.733 -12.858 1.00 0.00 C ATOM 404 CG GLN A 29 -5.640 10.247 -13.768 1.00 0.00 C ATOM 405 CD GLN A 29 -4.725 11.368 -14.217 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.057 12.546 -14.087 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.563 11.007 -14.751 1.00 0.00 N ATOM 0 H GLN A 29 -4.837 9.578 -10.642 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.574 11.574 -11.275 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.610 10.061 -12.953 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.087 11.716 -13.194 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.053 9.491 -13.245 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.074 9.764 -14.644 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.328 10.018 -14.840 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.906 11.718 -15.072 1.00 0.00 H new ATOM 416 N GLN A 30 -7.458 11.007 -9.235 1.00 0.00 N ATOM 417 CA GLN A 30 -8.538 11.358 -8.318 1.00 0.00 C ATOM 418 C GLN A 30 -8.538 12.854 -8.026 1.00 0.00 C ATOM 419 O GLN A 30 -7.653 13.584 -8.473 1.00 0.00 O ATOM 420 CB GLN A 30 -8.403 10.571 -7.014 1.00 0.00 C ATOM 421 CG GLN A 30 -8.842 9.120 -7.130 1.00 0.00 C ATOM 422 CD GLN A 30 -8.365 8.271 -5.968 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.173 8.230 -5.663 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.296 7.587 -5.313 1.00 0.00 N ATOM 0 H GLN A 30 -6.647 10.580 -8.788 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.484 11.099 -8.793 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.364 10.602 -6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.996 11.060 -6.241 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.930 9.077 -7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.460 8.702 -8.061 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.273 7.651 -5.600 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.034 6.998 -4.522 1.00 0.00 H new ATOM 433 N SER A 31 -9.536 13.305 -7.273 1.00 0.00 N ATOM 434 CA SER A 31 -9.654 14.716 -6.924 1.00 0.00 C ATOM 435 C SER A 31 -9.421 14.928 -5.432 1.00 0.00 C ATOM 436 O SER A 31 -10.247 15.526 -4.742 1.00 0.00 O ATOM 437 CB SER A 31 -11.033 15.248 -7.317 1.00 0.00 C ATOM 438 OG SER A 31 -12.063 14.427 -6.795 1.00 0.00 O ATOM 0 H SER A 31 -10.275 12.714 -6.893 1.00 0.00 H new ATOM 0 HA SER A 31 -8.891 15.265 -7.475 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.153 16.266 -6.947 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.114 15.292 -8.403 1.00 0.00 H new ATOM 0 HG SER A 31 -12.935 14.789 -7.058 1.00 0.00 H new ATOM 444 N CYS A 32 -8.291 14.432 -4.939 1.00 0.00 N ATOM 445 CA CYS A 32 -7.947 14.566 -3.529 1.00 0.00 C ATOM 446 C CYS A 32 -6.440 14.450 -3.323 1.00 0.00 C ATOM 447 O CYS A 32 -5.736 13.843 -4.129 1.00 0.00 O ATOM 448 CB CYS A 32 -8.670 13.499 -2.703 1.00 0.00 C ATOM 449 SG CYS A 32 -9.011 13.993 -0.984 1.00 0.00 S ATOM 0 H CYS A 32 -7.597 13.933 -5.496 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.266 15.553 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.612 13.253 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.068 12.591 -2.696 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.626 13.027 -0.369 1.00 0.00 H new ATOM 454 N LYS A 33 -5.951 15.036 -2.235 1.00 0.00 N ATOM 455 CA LYS A 33 -4.528 15.000 -1.920 1.00 0.00 C ATOM 456 C LYS A 33 -4.163 13.705 -1.201 1.00 0.00 C ATOM 457 O LYS A 33 -3.221 13.013 -1.587 1.00 0.00 O ATOM 458 CB LYS A 33 -4.145 16.201 -1.053 1.00 0.00 C ATOM 459 CG LYS A 33 -3.944 17.482 -1.845 1.00 0.00 C ATOM 460 CD LYS A 33 -3.380 18.593 -0.973 1.00 0.00 C ATOM 461 CE LYS A 33 -1.870 18.480 -0.833 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.348 19.351 0.255 1.00 0.00 N ATOM 0 H LYS A 33 -6.520 15.542 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.973 15.045 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.923 16.363 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.227 15.970 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.268 17.293 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.895 17.800 -2.272 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.635 19.561 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.842 18.553 0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.601 17.444 -0.629 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.396 18.753 -1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.315 19.246 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.583 20.343 0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.781 19.074 1.159 1.00 0.00 H new ATOM 476 N ALA A 34 -4.917 13.381 -0.156 1.00 0.00 N ATOM 477 CA ALA A 34 -4.676 12.167 0.614 1.00 0.00 C ATOM 478 C ALA A 34 -5.696 11.086 0.269 1.00 0.00 C ATOM 479 O ALA A 34 -6.117 10.320 1.135 1.00 0.00 O ATOM 480 CB ALA A 34 -4.710 12.471 2.104 1.00 0.00 C ATOM 0 H ALA A 34 -5.701 13.943 0.177 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.686 11.792 0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.529 11.555 2.666 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.939 13.203 2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.687 12.873 2.371 1.00 0.00 H new ATOM 486 N ALA A 35 -6.087 11.032 -0.999 1.00 0.00 N ATOM 487 CA ALA A 35 -7.057 10.044 -1.457 1.00 0.00 C ATOM 488 C ALA A 35 -6.631 8.633 -1.065 1.00 0.00 C ATOM 489 O ALA A 35 -5.451 8.350 -0.857 1.00 0.00 O ATOM 490 CB ALA A 35 -7.237 10.142 -2.965 1.00 0.00 C ATOM 0 H ALA A 35 -5.748 11.660 -1.728 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.010 10.255 -0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.964 9.399 -3.294 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.594 11.139 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.282 9.959 -3.458 1.00 0.00 H new ATOM 496 N PRO A 36 -7.613 7.726 -0.959 1.00 0.00 N ATOM 497 CA PRO A 36 -7.364 6.329 -0.591 1.00 0.00 C ATOM 498 C PRO A 36 -6.637 5.561 -1.690 1.00 0.00 C ATOM 499 O PRO A 36 -6.947 5.706 -2.871 1.00 0.00 O ATOM 500 CB PRO A 36 -8.770 5.762 -0.380 1.00 0.00 C ATOM 501 CG PRO A 36 -9.654 6.619 -1.217 1.00 0.00 C ATOM 502 CD PRO A 36 -9.042 7.994 -1.192 1.00 0.00 C ATOM 0 HA PRO A 36 -6.721 6.246 0.285 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.826 4.718 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.059 5.802 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.716 6.238 -2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.669 6.636 -0.821 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.204 8.523 -2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.470 8.610 -0.401 1.00 0.00 H new ATOM 510 N GLY A 37 -5.670 4.739 -1.291 1.00 0.00 N ATOM 511 CA GLY A 37 -4.916 3.959 -2.255 1.00 0.00 C ATOM 512 C GLY A 37 -5.773 3.473 -3.406 1.00 0.00 C ATOM 513 O GLY A 37 -6.854 2.920 -3.195 1.00 0.00 O ATOM 0 H GLY A 37 -5.396 4.600 -0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.097 4.563 -2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.468 3.102 -1.753 1.00 0.00 H new ATOM 517 N CYS A 38 -5.294 3.680 -4.627 1.00 0.00 N ATOM 518 CA CYS A 38 -6.025 3.261 -5.818 1.00 0.00 C ATOM 519 C CYS A 38 -5.746 1.796 -6.140 1.00 0.00 C ATOM 520 O CYS A 38 -6.657 1.035 -6.469 1.00 0.00 O ATOM 521 CB CYS A 38 -5.643 4.138 -7.011 1.00 0.00 C ATOM 522 SG CYS A 38 -3.847 4.301 -7.271 1.00 0.00 S ATOM 0 H CYS A 38 -4.402 4.136 -4.819 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.091 3.375 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.093 3.722 -7.912 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.070 5.131 -6.870 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.391 5.280 -6.548 1.00 0.00 H new ATOM 527 N THR A 39 -4.478 1.405 -6.042 1.00 0.00 N ATOM 528 CA THR A 39 -4.078 0.032 -6.323 1.00 0.00 C ATOM 529 C THR A 39 -4.870 -0.956 -5.474 1.00 0.00 C ATOM 530 O THR A 39 -5.032 -0.765 -4.269 1.00 0.00 O ATOM 531 CB THR A 39 -2.574 -0.178 -6.066 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.188 -1.497 -6.469 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.243 0.025 -4.595 1.00 0.00 C ATOM 0 H THR A 39 -3.711 2.020 -5.770 1.00 0.00 H new ATOM 0 HA THR A 39 -4.288 -0.149 -7.377 1.00 0.00 H new ATOM 0 HB THR A 39 -2.022 0.557 -6.651 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.230 -1.622 -6.304 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.175 -0.129 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.511 1.039 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.805 -0.690 -3.994 1.00 0.00 H new