USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 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= -0.616 K(o=0.79,f=-1.7) USER MOD Set 1.2: A 27 CYS SG : rot 54:sc= 0.793 USER MOD Set 1.3: A 28 CYS SG : rot -110:sc= -0.092 USER MOD Set 1.4: A 38 CYS SG : rot -78:sc= 0.409 USER MOD Set 1.5: A 39 THR OG1 : rot 105:sc= 0.292 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.47! C(o=-3.5!,f=-6.6!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0287 USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.0411 (180deg=-0.277) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -0.868 1.268 -2.056 1.00 0.00 N ATOM 188 CA TYR A 15 -0.005 2.364 -2.480 1.00 0.00 C ATOM 189 C TYR A 15 -0.483 2.954 -3.803 1.00 0.00 C ATOM 190 O TYR A 15 -1.446 2.471 -4.400 1.00 0.00 O ATOM 191 CB TYR A 15 1.440 1.880 -2.618 1.00 0.00 C ATOM 192 CG TYR A 15 1.603 0.726 -3.582 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.596 0.936 -4.955 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.763 -0.574 -3.119 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.743 -0.115 -5.839 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.912 -1.632 -3.996 1.00 0.00 C ATOM 197 CZ TYR A 15 1.901 -1.396 -5.355 1.00 0.00 C ATOM 198 OH TYR A 15 2.049 -2.447 -6.232 1.00 0.00 O ATOM 0 HA TYR A 15 -0.050 3.142 -1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.062 2.711 -2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.808 1.578 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.474 1.938 -5.338 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.771 -0.761 -2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.734 0.066 -6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.036 -2.637 -3.620 1.00 0.00 H new ATOM 0 HH TYR A 15 2.150 -3.282 -5.728 1.00 0.00 H new ATOM 208 N HIS A 16 0.197 4.001 -4.257 1.00 0.00 N ATOM 209 CA HIS A 16 -0.157 4.658 -5.510 1.00 0.00 C ATOM 210 C HIS A 16 0.890 4.381 -6.584 1.00 0.00 C ATOM 211 O HIS A 16 2.075 4.653 -6.394 1.00 0.00 O ATOM 212 CB HIS A 16 -0.299 6.166 -5.299 1.00 0.00 C ATOM 213 CG HIS A 16 -1.642 6.573 -4.772 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.815 6.373 -5.468 1.00 0.00 N ATOM 215 CD2 HIS A 16 -1.992 7.170 -3.608 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.830 6.831 -4.756 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.357 7.319 -3.623 1.00 0.00 N ATOM 0 H HIS A 16 0.997 4.413 -3.776 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.112 4.254 -5.845 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.472 6.502 -4.605 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.119 6.676 -6.246 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.323 7.472 -2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.869 6.810 -5.050 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.915 7.739 -2.880 1.00 0.00 H new ATOM 225 N SER A 17 0.445 3.835 -7.711 1.00 0.00 N ATOM 226 CA SER A 17 1.345 3.516 -8.814 1.00 0.00 C ATOM 227 C SER A 17 1.564 4.734 -9.706 1.00 0.00 C ATOM 228 O SER A 17 1.747 4.606 -10.916 1.00 0.00 O ATOM 229 CB SER A 17 0.781 2.358 -9.641 1.00 0.00 C ATOM 230 OG SER A 17 -0.485 2.690 -10.185 1.00 0.00 O ATOM 0 H SER A 17 -0.533 3.604 -7.885 1.00 0.00 H new ATOM 0 HA SER A 17 2.305 3.219 -8.393 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.473 2.111 -10.446 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.690 1.470 -9.015 1.00 0.00 H new ATOM 0 HG SER A 17 -0.823 1.935 -10.710 1.00 0.00 H new ATOM 236 N GLY A 18 1.544 5.916 -9.099 1.00 0.00 N ATOM 237 CA GLY A 18 1.743 7.141 -9.852 1.00 0.00 C ATOM 238 C GLY A 18 2.025 8.332 -8.958 1.00 0.00 C ATOM 239 O GLY A 18 1.656 8.338 -7.783 1.00 0.00 O ATOM 0 H GLY A 18 1.394 6.048 -8.099 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.573 7.007 -10.546 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.856 7.343 -10.452 1.00 0.00 H new ATOM 243 N PHE A 19 2.682 9.344 -9.513 1.00 0.00 N ATOM 244 CA PHE A 19 3.017 10.545 -8.758 1.00 0.00 C ATOM 245 C PHE A 19 1.787 11.430 -8.570 1.00 0.00 C ATOM 246 O PHE A 19 0.686 11.079 -8.993 1.00 0.00 O ATOM 247 CB PHE A 19 4.120 11.331 -9.469 1.00 0.00 C ATOM 248 CG PHE A 19 5.260 10.471 -9.939 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.103 9.857 -9.027 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.487 10.278 -11.292 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.153 9.068 -9.457 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.534 9.489 -11.728 1.00 0.00 C ATOM 253 CZ PHE A 19 7.367 8.882 -10.809 1.00 0.00 C ATOM 0 H PHE A 19 2.993 9.356 -10.484 1.00 0.00 H new ATOM 0 HA PHE A 19 3.376 10.237 -7.776 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.691 11.851 -10.325 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.505 12.094 -8.793 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.938 9.996 -7.969 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.838 10.750 -12.015 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.806 8.597 -8.737 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.701 9.347 -12.786 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.185 8.263 -11.147 1.00 0.00 H new ATOM 263 N PHE A 20 1.985 12.580 -7.934 1.00 0.00 N ATOM 264 CA PHE A 20 0.893 13.515 -7.688 1.00 0.00 C ATOM 265 C PHE A 20 1.266 14.920 -8.151 1.00 0.00 C ATOM 266 O PHE A 20 1.993 15.639 -7.464 1.00 0.00 O ATOM 267 CB PHE A 20 0.533 13.534 -6.201 1.00 0.00 C ATOM 268 CG PHE A 20 -0.619 14.439 -5.875 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.425 15.803 -5.725 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.898 13.928 -5.717 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.484 16.639 -5.423 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.960 14.758 -5.416 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.753 16.116 -5.270 1.00 0.00 C ATOM 0 H PHE A 20 2.891 12.887 -7.580 1.00 0.00 H new ATOM 0 HA PHE A 20 0.027 13.181 -8.259 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.290 12.521 -5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.405 13.849 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.565 16.218 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.066 12.867 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.319 17.700 -5.307 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.951 14.346 -5.295 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.582 16.768 -5.037 1.00 0.00 H new ATOM 283 N VAL A 21 0.764 15.306 -9.319 1.00 0.00 N ATOM 284 CA VAL A 21 1.045 16.625 -9.874 1.00 0.00 C ATOM 285 C VAL A 21 -0.231 17.291 -10.378 1.00 0.00 C ATOM 286 O VAL A 21 -1.302 16.683 -10.381 1.00 0.00 O ATOM 287 CB VAL A 21 2.060 16.544 -11.030 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.221 15.634 -10.658 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.380 16.061 -12.302 1.00 0.00 C ATOM 0 H VAL A 21 0.160 14.724 -9.900 1.00 0.00 H new ATOM 0 HA VAL A 21 1.471 17.223 -9.069 1.00 0.00 H new ATOM 0 HB VAL A 21 2.457 17.543 -11.214 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.928 15.589 -11.487 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.723 16.027 -9.774 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.845 14.633 -10.447 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.111 16.010 -13.109 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.955 15.071 -12.134 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.586 16.755 -12.576 1.00 0.00 H new ATOM 299 N ASP A 22 -0.109 18.543 -10.804 1.00 0.00 N ATOM 300 CA ASP A 22 -1.252 19.293 -11.312 1.00 0.00 C ATOM 301 C ASP A 22 -2.466 19.112 -10.406 1.00 0.00 C ATOM 302 O ASP A 22 -3.584 18.912 -10.881 1.00 0.00 O ATOM 303 CB ASP A 22 -1.590 18.845 -12.735 1.00 0.00 C ATOM 304 CG ASP A 22 -2.298 19.925 -13.529 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.373 20.382 -13.084 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.777 20.314 -14.595 1.00 0.00 O ATOM 0 H ASP A 22 0.770 19.060 -10.808 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.986 20.350 -11.326 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.673 18.561 -13.251 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.220 17.957 -12.693 1.00 0.00 H new ATOM 311 N GLY A 23 -2.239 19.184 -9.098 1.00 0.00 N ATOM 312 CA GLY A 23 -3.322 19.026 -8.146 1.00 0.00 C ATOM 313 C GLY A 23 -4.107 17.747 -8.368 1.00 0.00 C ATOM 314 O GLY A 23 -5.334 17.737 -8.269 1.00 0.00 O ATOM 0 H GLY A 23 -1.323 19.349 -8.681 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.916 19.029 -7.134 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.995 19.880 -8.221 1.00 0.00 H new ATOM 318 N LYS A 24 -3.398 16.666 -8.672 1.00 0.00 N ATOM 319 CA LYS A 24 -4.034 15.375 -8.910 1.00 0.00 C ATOM 320 C LYS A 24 -2.991 14.269 -9.034 1.00 0.00 C ATOM 321 O LYS A 24 -1.790 14.536 -9.072 1.00 0.00 O ATOM 322 CB LYS A 24 -4.889 15.431 -10.179 1.00 0.00 C ATOM 323 CG LYS A 24 -4.073 15.459 -11.460 1.00 0.00 C ATOM 324 CD LYS A 24 -4.941 15.200 -12.680 1.00 0.00 C ATOM 325 CE LYS A 24 -4.121 14.670 -13.846 1.00 0.00 C ATOM 326 NZ LYS A 24 -3.451 15.768 -14.597 1.00 0.00 N ATOM 0 H LYS A 24 -2.382 16.658 -8.760 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.675 15.151 -8.057 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.552 14.566 -10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.522 16.317 -10.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.584 16.428 -11.560 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.285 14.708 -11.407 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.721 14.482 -12.427 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.440 16.123 -12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.370 13.973 -13.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.769 14.111 -14.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.902 15.366 -15.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.169 16.420 -14.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.813 16.286 -13.959 1.00 0.00 H new ATOM 340 N PHE A 25 -3.458 13.026 -9.099 1.00 0.00 N ATOM 341 CA PHE A 25 -2.565 11.880 -9.220 1.00 0.00 C ATOM 342 C PHE A 25 -2.363 11.500 -10.685 1.00 0.00 C ATOM 343 O PHE A 25 -3.043 12.017 -11.572 1.00 0.00 O ATOM 344 CB PHE A 25 -3.126 10.686 -8.445 1.00 0.00 C ATOM 345 CG PHE A 25 -2.805 10.718 -6.979 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.496 10.595 -6.541 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.810 10.871 -6.039 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.195 10.624 -5.192 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.517 10.902 -4.688 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.207 10.777 -4.264 1.00 0.00 C ATOM 0 H PHE A 25 -4.449 12.787 -9.070 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.599 12.157 -8.798 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.208 10.658 -8.571 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.731 9.766 -8.875 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.701 10.475 -7.262 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.835 10.967 -6.365 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.171 10.527 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.310 11.024 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.975 10.799 -3.209 1.00 0.00 H new ATOM 360 N LEU A 26 -1.421 10.595 -10.929 1.00 0.00 N ATOM 361 CA LEU A 26 -1.127 10.147 -12.286 1.00 0.00 C ATOM 362 C LEU A 26 -1.596 8.710 -12.497 1.00 0.00 C ATOM 363 O LEU A 26 -1.774 8.264 -13.632 1.00 0.00 O ATOM 364 CB LEU A 26 0.373 10.250 -12.565 1.00 0.00 C ATOM 365 CG LEU A 26 0.896 11.646 -12.911 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.451 12.051 -14.308 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.422 12.663 -11.883 1.00 0.00 C ATOM 0 H LEU A 26 -0.849 10.158 -10.206 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.665 10.793 -12.980 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.911 9.889 -11.689 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.616 9.578 -13.388 1.00 0.00 H new ATOM 0 HG LEU A 26 1.986 11.620 -12.892 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.832 13.046 -14.537 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.840 11.338 -15.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.638 12.060 -14.355 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.803 13.650 -12.145 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.668 12.687 -11.870 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.790 12.382 -10.896 1.00 0.00 H new ATOM 379 N CYS A 27 -1.798 7.991 -11.399 1.00 0.00 N ATOM 380 CA CYS A 27 -2.249 6.606 -11.462 1.00 0.00 C ATOM 381 C CYS A 27 -3.769 6.524 -11.373 1.00 0.00 C ATOM 382 O CYS A 27 -4.401 5.735 -12.075 1.00 0.00 O ATOM 383 CB CYS A 27 -1.615 5.790 -10.333 1.00 0.00 C ATOM 384 SG CYS A 27 -1.659 6.610 -8.708 1.00 0.00 S ATOM 0 H CYS A 27 -1.656 8.345 -10.453 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.937 6.191 -12.421 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.129 4.832 -10.259 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.578 5.576 -10.592 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.882 6.949 -8.426 1.00 0.00 H new ATOM 389 N CYS A 28 -4.350 7.345 -10.505 1.00 0.00 N ATOM 390 CA CYS A 28 -5.796 7.367 -10.323 1.00 0.00 C ATOM 391 C CYS A 28 -6.370 8.735 -10.681 1.00 0.00 C ATOM 392 O CYS A 28 -7.561 8.866 -10.959 1.00 0.00 O ATOM 393 CB CYS A 28 -6.154 7.013 -8.877 1.00 0.00 C ATOM 394 SG CYS A 28 -4.993 7.677 -7.640 1.00 0.00 S ATOM 0 H CYS A 28 -3.841 8.004 -9.916 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.232 6.625 -10.991 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.154 7.388 -8.659 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.192 5.928 -8.778 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.306 6.702 -7.122 1.00 0.00 H new ATOM 399 N GLN A 29 -5.513 9.750 -10.671 1.00 0.00 N ATOM 400 CA GLN A 29 -5.934 11.109 -10.994 1.00 0.00 C ATOM 401 C GLN A 29 -7.097 11.543 -10.109 1.00 0.00 C ATOM 402 O GLN A 29 -8.095 12.073 -10.596 1.00 0.00 O ATOM 403 CB GLN A 29 -6.334 11.204 -12.467 1.00 0.00 C ATOM 404 CG GLN A 29 -5.270 10.686 -13.421 1.00 0.00 C ATOM 405 CD GLN A 29 -5.402 9.199 -13.690 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.378 8.568 -13.285 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.416 8.632 -14.377 1.00 0.00 N ATOM 0 H GLN A 29 -4.523 9.658 -10.443 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.093 11.777 -10.810 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.254 10.641 -12.622 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.552 12.244 -12.709 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.337 11.229 -14.364 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.284 10.890 -13.005 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.626 9.194 -14.693 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.449 7.635 -14.588 1.00 0.00 H new ATOM 416 N GLN A 30 -6.962 11.314 -8.807 1.00 0.00 N ATOM 417 CA GLN A 30 -8.003 11.680 -7.855 1.00 0.00 C ATOM 418 C GLN A 30 -7.858 13.135 -7.423 1.00 0.00 C ATOM 419 O GLN A 30 -6.815 13.539 -6.909 1.00 0.00 O ATOM 420 CB GLN A 30 -7.950 10.764 -6.630 1.00 0.00 C ATOM 421 CG GLN A 30 -8.708 9.460 -6.813 1.00 0.00 C ATOM 422 CD GLN A 30 -9.167 8.863 -5.497 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.138 9.326 -4.898 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.471 7.828 -5.041 1.00 0.00 N ATOM 0 H GLN A 30 -6.142 10.877 -8.387 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.968 11.560 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.909 10.540 -6.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.360 11.295 -5.771 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.575 9.634 -7.451 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.071 8.743 -7.330 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.673 7.477 -5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.734 7.384 -4.161 1.00 0.00 H new ATOM 433 N SER A 31 -8.911 13.918 -7.634 1.00 0.00 N ATOM 434 CA SER A 31 -8.899 15.330 -7.271 1.00 0.00 C ATOM 435 C SER A 31 -8.344 15.524 -5.862 1.00 0.00 C ATOM 436 O SER A 31 -7.509 16.397 -5.627 1.00 0.00 O ATOM 437 CB SER A 31 -10.310 15.914 -7.360 1.00 0.00 C ATOM 438 OG SER A 31 -10.272 17.324 -7.487 1.00 0.00 O ATOM 0 H SER A 31 -9.783 13.598 -8.055 1.00 0.00 H new ATOM 0 HA SER A 31 -8.252 15.855 -7.974 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.832 15.483 -8.214 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.876 15.641 -6.470 1.00 0.00 H new ATOM 0 HG SER A 31 -11.186 17.672 -7.544 1.00 0.00 H new ATOM 444 N CYS A 32 -8.815 14.703 -4.930 1.00 0.00 N ATOM 445 CA CYS A 32 -8.368 14.782 -3.545 1.00 0.00 C ATOM 446 C CYS A 32 -6.900 14.387 -3.423 1.00 0.00 C ATOM 447 O CYS A 32 -6.352 13.713 -4.296 1.00 0.00 O ATOM 448 CB CYS A 32 -9.226 13.877 -2.658 1.00 0.00 C ATOM 449 SG CYS A 32 -11.019 14.055 -2.928 1.00 0.00 S ATOM 0 H CYS A 32 -9.507 13.975 -5.109 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.477 15.815 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.944 12.839 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -9.003 14.094 -1.613 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.659 13.248 -2.135 1.00 0.00 H new ATOM 454 N LYS A 33 -6.267 14.810 -2.335 1.00 0.00 N ATOM 455 CA LYS A 33 -4.862 14.500 -2.096 1.00 0.00 C ATOM 456 C LYS A 33 -4.719 13.378 -1.072 1.00 0.00 C ATOM 457 O LYS A 33 -4.033 12.386 -1.316 1.00 0.00 O ATOM 458 CB LYS A 33 -4.119 15.746 -1.610 1.00 0.00 C ATOM 459 CG LYS A 33 -2.610 15.652 -1.759 1.00 0.00 C ATOM 460 CD LYS A 33 -1.900 16.694 -0.912 1.00 0.00 C ATOM 461 CE LYS A 33 -0.429 16.355 -0.728 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.240 15.157 0.136 1.00 0.00 N ATOM 0 H LYS A 33 -6.705 15.369 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.424 14.167 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.477 16.612 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.362 15.918 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.276 14.656 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.338 15.786 -2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.993 17.672 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.383 16.763 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.027 16.176 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.088 17.207 -0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.729 15.151 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.919 15.186 0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.398 14.296 -0.425 1.00 0.00 H new ATOM 476 N ALA A 34 -5.370 13.544 0.075 1.00 0.00 N ATOM 477 CA ALA A 34 -5.318 12.544 1.135 1.00 0.00 C ATOM 478 C ALA A 34 -6.337 11.435 0.894 1.00 0.00 C ATOM 479 O ALA A 34 -6.952 10.929 1.831 1.00 0.00 O ATOM 480 CB ALA A 34 -5.556 13.197 2.488 1.00 0.00 C ATOM 0 H ALA A 34 -5.939 14.361 0.294 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.324 12.096 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.514 12.439 3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.787 13.948 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.537 13.672 2.495 1.00 0.00 H new ATOM 486 N ALA A 35 -6.509 11.061 -0.371 1.00 0.00 N ATOM 487 CA ALA A 35 -7.451 10.011 -0.734 1.00 0.00 C ATOM 488 C ALA A 35 -6.855 8.629 -0.489 1.00 0.00 C ATOM 489 O ALA A 35 -5.642 8.463 -0.363 1.00 0.00 O ATOM 490 CB ALA A 35 -7.869 10.157 -2.190 1.00 0.00 C ATOM 0 H ALA A 35 -6.008 11.470 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.333 10.114 -0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.573 9.366 -2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.344 11.127 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.990 10.083 -2.830 1.00 0.00 H new ATOM 496 N PRO A 36 -7.726 7.611 -0.421 1.00 0.00 N ATOM 497 CA PRO A 36 -7.307 6.225 -0.190 1.00 0.00 C ATOM 498 C PRO A 36 -6.565 5.638 -1.386 1.00 0.00 C ATOM 499 O PRO A 36 -6.823 6.005 -2.531 1.00 0.00 O ATOM 500 CB PRO A 36 -8.629 5.487 0.034 1.00 0.00 C ATOM 501 CG PRO A 36 -9.647 6.308 -0.682 1.00 0.00 C ATOM 502 CD PRO A 36 -9.186 7.735 -0.562 1.00 0.00 C ATOM 0 HA PRO A 36 -6.611 6.143 0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.588 4.473 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.862 5.405 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.724 6.009 -1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.635 6.178 -0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.457 8.320 -1.441 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.632 8.230 0.300 1.00 0.00 H new ATOM 510 N GLY A 37 -5.641 4.721 -1.111 1.00 0.00 N ATOM 511 CA GLY A 37 -4.877 4.097 -2.175 1.00 0.00 C ATOM 512 C GLY A 37 -5.761 3.487 -3.244 1.00 0.00 C ATOM 513 O GLY A 37 -6.656 2.696 -2.945 1.00 0.00 O ATOM 0 H GLY A 37 -5.409 4.400 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.221 4.839 -2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.237 3.323 -1.752 1.00 0.00 H new ATOM 517 N CYS A 38 -5.513 3.857 -4.496 1.00 0.00 N ATOM 518 CA CYS A 38 -6.295 3.344 -5.615 1.00 0.00 C ATOM 519 C CYS A 38 -5.952 1.882 -5.892 1.00 0.00 C ATOM 520 O CYS A 38 -6.839 1.051 -6.088 1.00 0.00 O ATOM 521 CB CYS A 38 -6.045 4.184 -6.868 1.00 0.00 C ATOM 522 SG CYS A 38 -4.316 4.161 -7.446 1.00 0.00 S ATOM 0 H CYS A 38 -4.776 4.511 -4.761 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.350 3.408 -5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.690 3.823 -7.669 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.336 5.215 -6.665 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.599 4.951 -6.702 1.00 0.00 H new ATOM 527 N THR A 39 -4.659 1.576 -5.908 1.00 0.00 N ATOM 528 CA THR A 39 -4.199 0.217 -6.162 1.00 0.00 C ATOM 529 C THR A 39 -4.774 -0.758 -5.141 1.00 0.00 C ATOM 530 O THR A 39 -4.223 -0.932 -4.054 1.00 0.00 O ATOM 531 CB THR A 39 -2.660 0.129 -6.129 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.094 1.149 -6.959 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.186 -1.238 -6.600 1.00 0.00 C ATOM 0 H THR A 39 -3.912 2.251 -5.748 1.00 0.00 H new ATOM 0 HA THR A 39 -4.550 -0.054 -7.158 1.00 0.00 H new ATOM 0 HB THR A 39 -2.331 0.275 -5.100 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.727 1.862 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.097 -1.276 -6.568 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.596 -2.010 -5.948 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.525 -1.409 -7.622 1.00 0.00 H new