USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 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 : +bothHN:sc= 0.31 K(o=-0.62,f=-5.3!) USER MOD Set 1.2: A 27 CYS SG : rot 172:sc= 0.768 USER MOD Set 1.3: A 28 CYS SG : rot -56:sc= -0.321 USER MOD Set 1.4: A 30 GLN : amide:sc= -0.96 K(o=-0.62,f=-4.2!) USER MOD Set 1.5: A 38 CYS SG : rot -141:sc= -0.27 USER MOD Set 1.6: A 39 THR OG1 : rot 16:sc= -0.152 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+ 177:sc= 0 (180deg=-0.00513) USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 27:sc= 0.148 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 1.19 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.504 2.082 -1.410 1.00 0.00 N ATOM 188 CA TYR A 15 -0.430 2.829 -2.052 1.00 0.00 C ATOM 189 C TYR A 15 -0.901 3.436 -3.370 1.00 0.00 C ATOM 190 O TYR A 15 -2.028 3.200 -3.808 1.00 0.00 O ATOM 191 CB TYR A 15 0.774 1.919 -2.299 1.00 0.00 C ATOM 192 CG TYR A 15 0.704 1.160 -3.604 1.00 0.00 C ATOM 193 CD1 TYR A 15 -0.349 0.292 -3.870 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.689 1.312 -4.572 1.00 0.00 C ATOM 195 CE1 TYR A 15 -0.417 -0.404 -5.062 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.627 0.622 -5.768 1.00 0.00 C ATOM 197 CZ TYR A 15 0.573 -0.236 -6.008 1.00 0.00 C ATOM 198 OH TYR A 15 0.508 -0.925 -7.195 1.00 0.00 O ATOM 0 HA TYR A 15 -0.135 3.639 -1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.682 2.522 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.854 1.206 -1.478 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.127 0.159 -3.133 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.517 1.980 -4.387 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.241 -1.076 -5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.400 0.754 -6.511 1.00 0.00 H new ATOM 0 HH TYR A 15 1.281 -0.693 -7.751 1.00 0.00 H new ATOM 208 N HIS A 16 -0.029 4.218 -3.999 1.00 0.00 N ATOM 209 CA HIS A 16 -0.354 4.859 -5.269 1.00 0.00 C ATOM 210 C HIS A 16 0.735 4.595 -6.304 1.00 0.00 C ATOM 211 O HIS A 16 1.880 5.014 -6.136 1.00 0.00 O ATOM 212 CB HIS A 16 -0.534 6.364 -5.072 1.00 0.00 C ATOM 213 CG HIS A 16 -1.908 6.749 -4.618 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.984 6.847 -5.475 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.379 7.060 -3.388 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.057 7.203 -4.792 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.717 7.338 -3.522 1.00 0.00 N ATOM 0 H HIS A 16 0.907 4.423 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.289 4.434 -5.635 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.193 6.716 -4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.314 6.874 -6.010 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -2.956 6.672 -6.479 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.808 7.085 -2.471 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.044 7.357 -5.202 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.346 7.605 -2.765 1.00 0.00 H new ATOM 225 N SER A 17 0.369 3.897 -7.375 1.00 0.00 N ATOM 226 CA SER A 17 1.317 3.573 -8.436 1.00 0.00 C ATOM 227 C SER A 17 1.449 4.733 -9.419 1.00 0.00 C ATOM 228 O SER A 17 1.491 4.531 -10.632 1.00 0.00 O ATOM 229 CB SER A 17 0.873 2.310 -9.176 1.00 0.00 C ATOM 230 OG SER A 17 1.984 1.626 -9.729 1.00 0.00 O ATOM 0 H SER A 17 -0.576 3.545 -7.531 1.00 0.00 H new ATOM 0 HA SER A 17 2.290 3.395 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.341 1.651 -8.490 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.174 2.576 -9.969 1.00 0.00 H new ATOM 0 HG SER A 17 1.674 0.822 -10.195 1.00 0.00 H new ATOM 236 N GLY A 18 1.511 5.949 -8.884 1.00 0.00 N ATOM 237 CA GLY A 18 1.638 7.124 -9.728 1.00 0.00 C ATOM 238 C GLY A 18 2.125 8.337 -8.961 1.00 0.00 C ATOM 239 O GLY A 18 2.219 8.309 -7.734 1.00 0.00 O ATOM 0 H GLY A 18 1.476 6.142 -7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.331 6.910 -10.542 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.673 7.348 -10.182 1.00 0.00 H new ATOM 243 N PHE A 19 2.436 9.407 -9.686 1.00 0.00 N ATOM 244 CA PHE A 19 2.920 10.635 -9.067 1.00 0.00 C ATOM 245 C PHE A 19 1.777 11.624 -8.857 1.00 0.00 C ATOM 246 O PHE A 19 0.685 11.452 -9.399 1.00 0.00 O ATOM 247 CB PHE A 19 4.009 11.273 -9.932 1.00 0.00 C ATOM 248 CG PHE A 19 5.274 10.467 -9.994 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.082 10.333 -8.875 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.656 9.842 -11.170 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.247 9.591 -8.931 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.820 9.099 -11.231 1.00 0.00 C ATOM 253 CZ PHE A 19 7.616 8.973 -10.109 1.00 0.00 C ATOM 0 H PHE A 19 2.361 9.448 -10.702 1.00 0.00 H new ATOM 0 HA PHE A 19 3.341 10.381 -8.094 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.625 11.410 -10.943 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.238 12.264 -9.541 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.798 10.813 -7.950 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.037 9.936 -12.050 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.869 9.495 -8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.107 8.618 -12.154 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.525 8.392 -10.153 1.00 0.00 H new ATOM 263 N PHE A 20 2.036 12.660 -8.068 1.00 0.00 N ATOM 264 CA PHE A 20 1.030 13.677 -7.784 1.00 0.00 C ATOM 265 C PHE A 20 1.385 14.998 -8.461 1.00 0.00 C ATOM 266 O PHE A 20 2.306 15.697 -8.038 1.00 0.00 O ATOM 267 CB PHE A 20 0.895 13.885 -6.275 1.00 0.00 C ATOM 268 CG PHE A 20 -0.268 14.753 -5.890 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.539 14.216 -5.766 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.091 16.107 -5.654 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.612 15.013 -5.412 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.161 16.908 -5.299 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.423 16.361 -5.180 1.00 0.00 C ATOM 0 H PHE A 20 2.935 12.818 -7.613 1.00 0.00 H new ATOM 0 HA PHE A 20 0.077 13.329 -8.182 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.789 12.914 -5.791 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.813 14.332 -5.895 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.694 13.163 -5.948 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.893 16.541 -5.748 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.597 14.581 -5.317 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.009 17.961 -5.115 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.260 16.986 -4.906 1.00 0.00 H new ATOM 283 N VAL A 21 0.648 15.332 -9.516 1.00 0.00 N ATOM 284 CA VAL A 21 0.884 16.568 -10.252 1.00 0.00 C ATOM 285 C VAL A 21 -0.425 17.299 -10.532 1.00 0.00 C ATOM 286 O VAL A 21 -1.453 16.674 -10.792 1.00 0.00 O ATOM 287 CB VAL A 21 1.605 16.299 -11.585 1.00 0.00 C ATOM 288 CG1 VAL A 21 1.930 17.607 -12.291 1.00 0.00 C ATOM 289 CG2 VAL A 21 2.867 15.481 -11.352 1.00 0.00 C ATOM 0 H VAL A 21 -0.117 14.764 -9.880 1.00 0.00 H new ATOM 0 HA VAL A 21 1.519 17.194 -9.625 1.00 0.00 H new ATOM 0 HB VAL A 21 0.939 15.723 -12.228 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.439 17.396 -13.231 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.007 18.151 -12.492 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.577 18.212 -11.656 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.364 15.300 -12.305 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.538 16.028 -10.690 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.603 14.528 -10.894 1.00 0.00 H new ATOM 299 N ASP A 22 -0.379 18.626 -10.479 1.00 0.00 N ATOM 300 CA ASP A 22 -1.561 19.441 -10.730 1.00 0.00 C ATOM 301 C ASP A 22 -2.655 19.141 -9.710 1.00 0.00 C ATOM 302 O ASP A 22 -3.831 19.043 -10.058 1.00 0.00 O ATOM 303 CB ASP A 22 -2.084 19.199 -12.146 1.00 0.00 C ATOM 304 CG ASP A 22 -1.288 19.949 -13.195 1.00 0.00 C ATOM 305 OD1 ASP A 22 -0.042 19.930 -13.120 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.911 20.558 -14.090 1.00 0.00 O ATOM 0 H ASP A 22 0.464 19.159 -10.265 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.276 20.489 -10.632 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.051 18.132 -12.364 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.129 19.504 -12.201 1.00 0.00 H new ATOM 311 N GLY A 23 -2.259 18.994 -8.450 1.00 0.00 N ATOM 312 CA GLY A 23 -3.218 18.705 -7.400 1.00 0.00 C ATOM 313 C GLY A 23 -4.040 17.465 -7.692 1.00 0.00 C ATOM 314 O GLY A 23 -5.249 17.444 -7.461 1.00 0.00 O ATOM 0 H GLY A 23 -1.291 19.070 -8.137 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.690 18.573 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.885 19.558 -7.276 1.00 0.00 H new ATOM 318 N LYS A 24 -3.383 16.428 -8.201 1.00 0.00 N ATOM 319 CA LYS A 24 -4.059 15.178 -8.525 1.00 0.00 C ATOM 320 C LYS A 24 -3.053 14.099 -8.912 1.00 0.00 C ATOM 321 O LYS A 24 -2.058 14.376 -9.581 1.00 0.00 O ATOM 322 CB LYS A 24 -5.056 15.394 -9.666 1.00 0.00 C ATOM 323 CG LYS A 24 -4.425 15.968 -10.923 1.00 0.00 C ATOM 324 CD LYS A 24 -5.218 15.595 -12.165 1.00 0.00 C ATOM 325 CE LYS A 24 -6.401 16.528 -12.373 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.983 17.834 -12.952 1.00 0.00 N ATOM 0 H LYS A 24 -2.382 16.429 -8.398 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.598 14.845 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.529 14.443 -9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.845 16.065 -9.326 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.367 17.053 -10.839 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.403 15.601 -11.019 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.567 15.632 -13.038 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.574 14.569 -12.076 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.126 16.053 -13.034 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.902 16.697 -11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.823 18.422 -13.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.350 18.322 -12.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.483 17.672 -13.849 1.00 0.00 H new ATOM 340 N PHE A 25 -3.320 12.868 -8.488 1.00 0.00 N ATOM 341 CA PHE A 25 -2.437 11.747 -8.791 1.00 0.00 C ATOM 342 C PHE A 25 -2.408 11.468 -10.290 1.00 0.00 C ATOM 343 O PHE A 25 -3.282 11.917 -11.035 1.00 0.00 O ATOM 344 CB PHE A 25 -2.891 10.496 -8.037 1.00 0.00 C ATOM 345 CG PHE A 25 -2.592 10.542 -6.565 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.293 10.413 -6.103 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.613 10.715 -5.644 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.015 10.455 -4.749 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.342 10.760 -4.290 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.041 10.628 -3.842 1.00 0.00 C ATOM 0 H PHE A 25 -4.140 12.621 -7.934 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.430 12.012 -8.469 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.964 10.366 -8.178 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.404 9.623 -8.471 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.487 10.278 -6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.632 10.816 -5.988 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.003 10.353 -4.402 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.146 10.898 -3.582 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.828 10.660 -2.784 1.00 0.00 H new ATOM 360 N LEU A 26 -1.398 10.725 -10.728 1.00 0.00 N ATOM 361 CA LEU A 26 -1.253 10.385 -12.140 1.00 0.00 C ATOM 362 C LEU A 26 -1.643 8.932 -12.392 1.00 0.00 C ATOM 363 O LEU A 26 -1.704 8.485 -13.539 1.00 0.00 O ATOM 364 CB LEU A 26 0.186 10.627 -12.598 1.00 0.00 C ATOM 365 CG LEU A 26 0.516 12.050 -13.048 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.075 12.327 -14.422 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.008 13.063 -12.032 1.00 0.00 C ATOM 0 H LEU A 26 -0.667 10.346 -10.126 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.922 11.026 -12.714 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.856 10.361 -11.780 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.403 9.947 -13.422 1.00 0.00 H new ATOM 0 HG LEU A 26 1.600 12.146 -13.116 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.170 13.345 -14.725 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.339 11.623 -15.145 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.158 12.212 -14.382 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.252 14.070 -12.369 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.073 12.966 -11.931 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.481 12.879 -11.067 1.00 0.00 H new ATOM 379 N CYS A 27 -1.906 8.199 -11.316 1.00 0.00 N ATOM 380 CA CYS A 27 -2.290 6.797 -11.420 1.00 0.00 C ATOM 381 C CYS A 27 -3.808 6.651 -11.466 1.00 0.00 C ATOM 382 O CYS A 27 -4.354 5.997 -12.355 1.00 0.00 O ATOM 383 CB CYS A 27 -1.726 6.003 -10.240 1.00 0.00 C ATOM 384 SG CYS A 27 -1.852 6.860 -8.638 1.00 0.00 S ATOM 0 H CYS A 27 -1.860 8.553 -10.361 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.876 6.401 -12.347 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.252 5.051 -10.173 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.678 5.776 -10.437 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.510 6.047 -7.683 1.00 0.00 H new ATOM 389 N CYS A 28 -4.486 7.266 -10.502 1.00 0.00 N ATOM 390 CA CYS A 28 -5.940 7.206 -10.429 1.00 0.00 C ATOM 391 C CYS A 28 -6.565 8.490 -10.967 1.00 0.00 C ATOM 392 O CYS A 28 -7.755 8.530 -11.276 1.00 0.00 O ATOM 393 CB CYS A 28 -6.392 6.971 -8.987 1.00 0.00 C ATOM 394 SG CYS A 28 -5.412 7.875 -7.746 1.00 0.00 S ATOM 0 H CYS A 28 -4.050 7.813 -9.759 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.275 6.373 -11.047 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.438 7.264 -8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.339 5.904 -8.770 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.155 7.574 -7.883 1.00 0.00 H new ATOM 399 N GLN A 29 -5.752 9.536 -11.076 1.00 0.00 N ATOM 400 CA GLN A 29 -6.225 10.822 -11.575 1.00 0.00 C ATOM 401 C GLN A 29 -7.420 11.314 -10.766 1.00 0.00 C ATOM 402 O GLN A 29 -8.453 11.680 -11.327 1.00 0.00 O ATOM 403 CB GLN A 29 -6.605 10.709 -13.053 1.00 0.00 C ATOM 404 CG GLN A 29 -5.439 10.942 -14.001 1.00 0.00 C ATOM 405 CD GLN A 29 -5.285 12.398 -14.392 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.296 13.065 -13.809 1.00 0.00 O flip ATOM 407 NE2 GLN A 29 -6.048 12.917 -15.208 1.00 0.00 N flip ATOM 0 H GLN A 29 -4.763 9.518 -10.826 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.416 11.545 -11.469 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.020 9.718 -13.238 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.391 11.431 -13.274 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.519 10.597 -13.530 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.581 10.342 -14.900 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.794 12.365 -15.631 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.933 13.898 -15.461 1.00 0.00 H new ATOM 416 N GLN A 30 -7.272 11.320 -9.446 1.00 0.00 N ATOM 417 CA GLN A 30 -8.341 11.766 -8.559 1.00 0.00 C ATOM 418 C GLN A 30 -8.160 13.233 -8.185 1.00 0.00 C ATOM 419 O GLN A 30 -7.103 13.819 -8.419 1.00 0.00 O ATOM 420 CB GLN A 30 -8.378 10.905 -7.295 1.00 0.00 C ATOM 421 CG GLN A 30 -8.719 9.448 -7.562 1.00 0.00 C ATOM 422 CD GLN A 30 -8.452 8.557 -6.364 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.562 8.831 -5.559 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.225 7.484 -6.240 1.00 0.00 N ATOM 0 H GLN A 30 -6.423 11.021 -8.966 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.287 11.659 -9.089 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.408 10.958 -6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.111 11.320 -6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.770 9.370 -7.841 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.136 9.092 -8.412 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.951 7.296 -6.931 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.093 6.848 -5.453 1.00 0.00 H new ATOM 433 N SER A 31 -9.198 13.822 -7.600 1.00 0.00 N ATOM 434 CA SER A 31 -9.156 15.222 -7.196 1.00 0.00 C ATOM 435 C SER A 31 -8.925 15.347 -5.693 1.00 0.00 C ATOM 436 O SER A 31 -9.546 16.174 -5.024 1.00 0.00 O ATOM 437 CB SER A 31 -10.457 15.927 -7.584 1.00 0.00 C ATOM 438 OG SER A 31 -10.527 16.134 -8.985 1.00 0.00 O ATOM 0 H SER A 31 -10.079 13.351 -7.395 1.00 0.00 H new ATOM 0 HA SER A 31 -8.325 15.699 -7.715 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.309 15.330 -7.258 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.523 16.885 -7.068 1.00 0.00 H new ATOM 0 HG SER A 31 -11.368 16.584 -9.207 1.00 0.00 H new ATOM 444 N CYS A 32 -8.028 14.519 -5.168 1.00 0.00 N ATOM 445 CA CYS A 32 -7.714 14.535 -3.743 1.00 0.00 C ATOM 446 C CYS A 32 -6.260 14.141 -3.504 1.00 0.00 C ATOM 447 O CYS A 32 -5.747 13.207 -4.120 1.00 0.00 O ATOM 448 CB CYS A 32 -8.644 13.586 -2.985 1.00 0.00 C ATOM 449 SG CYS A 32 -10.211 14.346 -2.453 1.00 0.00 S ATOM 0 H CYS A 32 -7.506 13.829 -5.707 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.862 15.550 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.866 12.728 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.121 13.206 -2.108 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.513 15.324 -3.254 1.00 0.00 H new ATOM 454 N LYS A 33 -5.599 14.859 -2.601 1.00 0.00 N ATOM 455 CA LYS A 33 -4.205 14.585 -2.277 1.00 0.00 C ATOM 456 C LYS A 33 -4.092 13.423 -1.295 1.00 0.00 C ATOM 457 O LYS A 33 -3.252 12.540 -1.458 1.00 0.00 O ATOM 458 CB LYS A 33 -3.544 15.832 -1.685 1.00 0.00 C ATOM 459 CG LYS A 33 -2.025 15.792 -1.724 1.00 0.00 C ATOM 460 CD LYS A 33 -1.416 16.855 -0.825 1.00 0.00 C ATOM 461 CE LYS A 33 -0.040 17.278 -1.315 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.120 18.092 -2.559 1.00 0.00 N ATOM 0 H LYS A 33 -6.008 15.635 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.691 14.310 -3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.890 16.710 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.870 15.950 -0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.678 14.807 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.682 15.940 -2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.074 17.724 -0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.339 16.472 0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.462 17.853 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.568 16.392 -1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.800 18.542 -2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.368 17.477 -3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.848 18.826 -2.447 1.00 0.00 H new ATOM 476 N ALA A 34 -4.947 13.430 -0.277 1.00 0.00 N ATOM 477 CA ALA A 34 -4.946 12.374 0.728 1.00 0.00 C ATOM 478 C ALA A 34 -5.911 11.255 0.351 1.00 0.00 C ATOM 479 O ALA A 34 -6.619 10.720 1.203 1.00 0.00 O ATOM 480 CB ALA A 34 -5.303 12.944 2.093 1.00 0.00 C ATOM 0 H ALA A 34 -5.649 14.155 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.942 11.952 0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.298 12.144 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.572 13.702 2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.295 13.394 2.051 1.00 0.00 H new ATOM 486 N ALA A 35 -5.935 10.908 -0.931 1.00 0.00 N ATOM 487 CA ALA A 35 -6.812 9.852 -1.422 1.00 0.00 C ATOM 488 C ALA A 35 -6.273 8.475 -1.052 1.00 0.00 C ATOM 489 O ALA A 35 -5.064 8.258 -0.965 1.00 0.00 O ATOM 490 CB ALA A 35 -6.986 9.966 -2.928 1.00 0.00 C ATOM 0 H ALA A 35 -5.356 11.343 -1.650 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.785 9.972 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.643 9.171 -3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.425 10.934 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.015 9.875 -3.414 1.00 0.00 H new ATOM 496 N PRO A 36 -7.189 7.520 -0.828 1.00 0.00 N ATOM 497 CA PRO A 36 -6.827 6.147 -0.465 1.00 0.00 C ATOM 498 C PRO A 36 -6.179 5.392 -1.621 1.00 0.00 C ATOM 499 O PRO A 36 -6.344 5.758 -2.784 1.00 0.00 O ATOM 500 CB PRO A 36 -8.171 5.512 -0.099 1.00 0.00 C ATOM 501 CG PRO A 36 -9.182 6.305 -0.853 1.00 0.00 C ATOM 502 CD PRO A 36 -8.646 7.708 -0.915 1.00 0.00 C ATOM 0 HA PRO A 36 -6.092 6.119 0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.202 4.460 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.352 5.559 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.329 5.899 -1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.150 6.279 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.932 8.207 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.022 8.319 -0.094 1.00 0.00 H new ATOM 510 N GLY A 37 -5.442 4.335 -1.293 1.00 0.00 N ATOM 511 CA GLY A 37 -4.780 3.546 -2.315 1.00 0.00 C ATOM 512 C GLY A 37 -5.720 3.143 -3.435 1.00 0.00 C ATOM 513 O GLY A 37 -6.648 2.363 -3.227 1.00 0.00 O ATOM 0 H GLY A 37 -5.292 4.011 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.949 4.117 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.356 2.651 -1.861 1.00 0.00 H new ATOM 517 N CYS A 38 -5.479 3.680 -4.627 1.00 0.00 N ATOM 518 CA CYS A 38 -6.312 3.374 -5.784 1.00 0.00 C ATOM 519 C CYS A 38 -5.992 1.988 -6.334 1.00 0.00 C ATOM 520 O CYS A 38 -6.867 1.299 -6.860 1.00 0.00 O ATOM 521 CB CYS A 38 -6.110 4.427 -6.876 1.00 0.00 C ATOM 522 SG CYS A 38 -4.479 4.356 -7.685 1.00 0.00 S ATOM 0 H CYS A 38 -4.715 4.328 -4.817 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.354 3.386 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.885 4.303 -7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.245 5.417 -6.441 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.055 5.563 -7.913 1.00 0.00 H new ATOM 527 N THR A 39 -4.731 1.584 -6.209 1.00 0.00 N ATOM 528 CA THR A 39 -4.294 0.282 -6.694 1.00 0.00 C ATOM 529 C THR A 39 -4.307 -0.754 -5.575 1.00 0.00 C ATOM 530 O THR A 39 -3.986 -0.447 -4.426 1.00 0.00 O ATOM 531 CB THR A 39 -2.878 0.352 -7.297 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.716 1.573 -8.028 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.621 -0.833 -8.214 1.00 0.00 C ATOM 0 H THR A 39 -3.995 2.141 -5.775 1.00 0.00 H new ATOM 0 HA THR A 39 -4.997 -0.017 -7.471 1.00 0.00 H new ATOM 0 HB THR A 39 -2.157 0.321 -6.480 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.425 2.201 -7.777 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.615 -0.761 -8.628 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.715 -1.759 -7.647 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.348 -0.829 -9.026 1.00 0.00 H new