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= 0.141 K(o=-7.8,f=-13!) USER MOD Set 1.2: A 27 CYS SG : rot 65:sc= -0.287 USER MOD Set 1.3: A 28 CYS SG : rot -109:sc= -4.3! USER MOD Set 1.4: A 30 GLN : amide:sc= -3.11! C(o=-7.8!,f=-13!) USER MOD Set 1.5: A 38 CYS SG : rot -75:sc= -0.267 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00521 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.39) 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 -79:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.360 1.703 -1.614 1.00 0.00 N ATOM 188 CA TYR A 15 -0.473 2.737 -2.133 1.00 0.00 C ATOM 189 C TYR A 15 -0.938 3.215 -3.504 1.00 0.00 C ATOM 190 O TYR A 15 -1.791 2.592 -4.136 1.00 0.00 O ATOM 191 CB TYR A 15 0.961 2.211 -2.221 1.00 0.00 C ATOM 192 CG TYR A 15 1.277 1.533 -3.535 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.731 0.294 -3.848 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.119 2.131 -4.465 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.017 -0.331 -5.047 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.409 1.515 -5.666 1.00 0.00 C ATOM 197 CZ TYR A 15 1.856 0.284 -5.953 1.00 0.00 C ATOM 198 OH TYR A 15 2.142 -0.334 -7.149 1.00 0.00 O ATOM 0 HA TYR A 15 -0.500 3.583 -1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.653 3.040 -2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.131 1.506 -1.408 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.072 -0.189 -3.142 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.554 3.095 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.586 -1.295 -5.273 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.065 1.994 -6.377 1.00 0.00 H new ATOM 0 HH TYR A 15 2.747 0.232 -7.673 1.00 0.00 H new ATOM 208 N HIS A 16 -0.369 4.328 -3.961 1.00 0.00 N ATOM 209 CA HIS A 16 -0.722 4.890 -5.259 1.00 0.00 C ATOM 210 C HIS A 16 0.391 4.655 -6.275 1.00 0.00 C ATOM 211 O HIS A 16 1.549 4.988 -6.029 1.00 0.00 O ATOM 212 CB HIS A 16 -1.003 6.387 -5.130 1.00 0.00 C ATOM 213 CG HIS A 16 -2.360 6.698 -4.577 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.517 6.597 -5.321 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.741 7.106 -3.344 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.551 6.932 -4.570 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.107 7.244 -3.365 1.00 0.00 N ATOM 0 H HIS A 16 0.338 4.857 -3.451 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.623 4.387 -5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.246 6.836 -4.487 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.904 6.852 -6.111 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.092 7.289 -2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.583 6.948 -4.887 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.685 7.539 -2.578 1.00 0.00 H new ATOM 225 N SER A 17 0.030 4.076 -7.417 1.00 0.00 N ATOM 226 CA SER A 17 1.000 3.791 -8.468 1.00 0.00 C ATOM 227 C SER A 17 1.256 5.031 -9.321 1.00 0.00 C ATOM 228 O SER A 17 1.377 4.943 -10.542 1.00 0.00 O ATOM 229 CB SER A 17 0.505 2.644 -9.351 1.00 0.00 C ATOM 230 OG SER A 17 -0.825 2.870 -9.782 1.00 0.00 O ATOM 0 H SER A 17 -0.926 3.796 -7.637 1.00 0.00 H new ATOM 0 HA SER A 17 1.937 3.497 -7.994 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.158 2.540 -10.217 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.557 1.706 -8.798 1.00 0.00 H new ATOM 0 HG SER A 17 -1.117 2.124 -10.346 1.00 0.00 H new ATOM 236 N GLY A 18 1.338 6.185 -8.667 1.00 0.00 N ATOM 237 CA GLY A 18 1.578 7.426 -9.379 1.00 0.00 C ATOM 238 C GLY A 18 1.904 8.576 -8.447 1.00 0.00 C ATOM 239 O GLY A 18 1.830 8.435 -7.226 1.00 0.00 O ATOM 0 H GLY A 18 1.242 6.283 -7.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.401 7.286 -10.080 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.697 7.679 -9.969 1.00 0.00 H new ATOM 243 N PHE A 19 2.269 9.717 -9.023 1.00 0.00 N ATOM 244 CA PHE A 19 2.611 10.895 -8.235 1.00 0.00 C ATOM 245 C PHE A 19 1.534 11.969 -8.368 1.00 0.00 C ATOM 246 O PHE A 19 0.678 11.900 -9.250 1.00 0.00 O ATOM 247 CB PHE A 19 3.964 11.457 -8.678 1.00 0.00 C ATOM 248 CG PHE A 19 5.092 10.474 -8.544 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.285 9.486 -9.495 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.960 10.540 -7.465 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.323 8.582 -9.374 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.000 9.638 -7.339 1.00 0.00 C ATOM 253 CZ PHE A 19 7.181 8.657 -8.294 1.00 0.00 C ATOM 0 H PHE A 19 2.335 9.850 -10.032 1.00 0.00 H new ATOM 0 HA PHE A 19 2.675 10.595 -7.189 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.893 11.778 -9.717 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.192 12.343 -8.086 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.617 9.421 -10.341 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.822 11.304 -6.715 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.463 7.817 -10.123 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.670 9.700 -6.494 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.992 7.950 -8.197 1.00 0.00 H new ATOM 263 N PHE A 20 1.585 12.961 -7.485 1.00 0.00 N ATOM 264 CA PHE A 20 0.613 14.048 -7.501 1.00 0.00 C ATOM 265 C PHE A 20 1.154 15.248 -8.273 1.00 0.00 C ATOM 266 O PHE A 20 1.953 16.028 -7.754 1.00 0.00 O ATOM 267 CB PHE A 20 0.259 14.466 -6.072 1.00 0.00 C ATOM 268 CG PHE A 20 -1.049 15.197 -5.968 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.249 14.522 -6.123 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.078 16.559 -5.715 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.455 15.191 -6.028 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.281 17.233 -5.618 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.470 16.549 -5.776 1.00 0.00 C ATOM 0 H PHE A 20 2.288 13.035 -6.750 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.287 13.690 -8.001 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.221 13.578 -5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.053 15.101 -5.680 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.242 13.460 -6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.151 17.100 -5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.383 14.653 -6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.291 18.294 -5.419 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.410 17.075 -5.703 1.00 0.00 H new ATOM 283 N VAL A 21 0.712 15.389 -9.520 1.00 0.00 N ATOM 284 CA VAL A 21 1.150 16.494 -10.365 1.00 0.00 C ATOM 285 C VAL A 21 -0.039 17.297 -10.880 1.00 0.00 C ATOM 286 O VAL A 21 -1.076 16.735 -11.232 1.00 0.00 O ATOM 287 CB VAL A 21 1.973 15.989 -11.565 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.404 17.153 -12.445 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.180 15.195 -11.088 1.00 0.00 C ATOM 0 H VAL A 21 0.052 14.752 -9.966 1.00 0.00 H new ATOM 0 HA VAL A 21 1.778 17.136 -9.747 1.00 0.00 H new ATOM 0 HB VAL A 21 1.345 15.327 -12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.984 16.777 -13.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.522 17.675 -12.816 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.015 17.843 -11.863 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.750 14.846 -11.949 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.812 15.831 -10.468 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.844 14.338 -10.504 1.00 0.00 H new ATOM 299 N ASP A 22 0.120 18.615 -10.922 1.00 0.00 N ATOM 300 CA ASP A 22 -0.942 19.497 -11.395 1.00 0.00 C ATOM 301 C ASP A 22 -2.172 19.397 -10.499 1.00 0.00 C ATOM 302 O ASP A 22 -3.300 19.324 -10.984 1.00 0.00 O ATOM 303 CB ASP A 22 -1.316 19.152 -12.837 1.00 0.00 C ATOM 304 CG ASP A 22 -0.445 19.869 -13.849 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.676 19.387 -14.116 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.884 20.915 -14.374 1.00 0.00 O ATOM 0 H ASP A 22 0.972 19.096 -10.635 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.572 20.522 -11.359 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.228 18.076 -12.984 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.360 19.413 -13.011 1.00 0.00 H new ATOM 311 N GLY A 23 -1.946 19.394 -9.189 1.00 0.00 N ATOM 312 CA GLY A 23 -3.044 19.302 -8.246 1.00 0.00 C ATOM 313 C GLY A 23 -3.896 18.068 -8.468 1.00 0.00 C ATOM 314 O GLY A 23 -5.078 18.048 -8.120 1.00 0.00 O ATOM 0 H GLY A 23 -1.021 19.454 -8.764 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.647 19.288 -7.231 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.668 20.191 -8.332 1.00 0.00 H new ATOM 318 N LYS A 24 -3.298 17.034 -9.051 1.00 0.00 N ATOM 319 CA LYS A 24 -4.008 15.790 -9.320 1.00 0.00 C ATOM 320 C LYS A 24 -3.033 14.626 -9.459 1.00 0.00 C ATOM 321 O LYS A 24 -1.865 14.818 -9.798 1.00 0.00 O ATOM 322 CB LYS A 24 -4.845 15.922 -10.594 1.00 0.00 C ATOM 323 CG LYS A 24 -6.233 16.488 -10.355 1.00 0.00 C ATOM 324 CD LYS A 24 -7.158 16.216 -11.529 1.00 0.00 C ATOM 325 CE LYS A 24 -8.569 16.715 -11.256 1.00 0.00 C ATOM 326 NZ LYS A 24 -9.578 16.011 -12.095 1.00 0.00 N ATOM 0 H LYS A 24 -2.322 17.034 -9.346 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.669 15.589 -8.477 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.317 16.563 -11.300 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.937 14.941 -11.061 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.654 16.050 -9.450 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.164 17.563 -10.187 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.766 16.702 -12.422 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.183 15.146 -11.733 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.808 16.570 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.619 17.786 -11.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.526 16.379 -11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.365 16.170 -13.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.548 14.991 -11.892 1.00 0.00 H new ATOM 340 N PHE A 25 -3.519 13.418 -9.193 1.00 0.00 N ATOM 341 CA PHE A 25 -2.690 12.222 -9.288 1.00 0.00 C ATOM 342 C PHE A 25 -2.513 11.798 -10.744 1.00 0.00 C ATOM 343 O PHE A 25 -3.110 12.381 -11.650 1.00 0.00 O ATOM 344 CB PHE A 25 -3.312 11.079 -8.484 1.00 0.00 C ATOM 345 CG PHE A 25 -2.891 11.063 -7.041 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.561 10.884 -6.696 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.825 11.228 -6.032 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.171 10.869 -5.371 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.440 11.215 -4.705 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.112 11.033 -4.373 1.00 0.00 C ATOM 0 H PHE A 25 -4.483 13.241 -8.910 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.709 12.456 -8.874 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.398 11.157 -8.537 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.038 10.130 -8.945 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.821 10.755 -7.472 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.866 11.368 -6.285 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.131 10.729 -5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.178 11.347 -3.927 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.810 11.019 -3.336 1.00 0.00 H new ATOM 360 N LEU A 26 -1.690 10.777 -10.960 1.00 0.00 N ATOM 361 CA LEU A 26 -1.433 10.274 -12.305 1.00 0.00 C ATOM 362 C LEU A 26 -1.782 8.792 -12.406 1.00 0.00 C ATOM 363 O LEU A 26 -1.834 8.229 -13.500 1.00 0.00 O ATOM 364 CB LEU A 26 0.034 10.490 -12.681 1.00 0.00 C ATOM 365 CG LEU A 26 0.571 11.909 -12.497 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.998 12.011 -13.015 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.327 12.915 -13.203 1.00 0.00 C ATOM 0 H LEU A 26 -1.190 10.282 -10.222 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.065 10.827 -13.000 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.645 9.812 -12.085 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.167 10.205 -13.725 1.00 0.00 H new ATOM 0 HG LEU A 26 0.575 12.140 -11.432 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.364 13.028 -12.876 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.635 11.318 -12.465 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.019 11.760 -14.075 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.071 13.920 -13.061 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.363 12.686 -14.268 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.333 12.861 -12.786 1.00 0.00 H new ATOM 379 N CYS A 27 -2.026 8.166 -11.260 1.00 0.00 N ATOM 380 CA CYS A 27 -2.373 6.751 -11.219 1.00 0.00 C ATOM 381 C CYS A 27 -3.885 6.560 -11.302 1.00 0.00 C ATOM 382 O CYS A 27 -4.379 5.780 -12.117 1.00 0.00 O ATOM 383 CB CYS A 27 -1.836 6.109 -9.938 1.00 0.00 C ATOM 384 SG CYS A 27 -2.247 7.026 -8.418 1.00 0.00 S ATOM 0 H CYS A 27 -1.990 8.617 -10.346 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.915 6.265 -12.080 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.233 5.097 -9.858 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.752 6.021 -10.015 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.535 7.018 -8.241 1.00 0.00 H new ATOM 389 N CYS A 28 -4.614 7.276 -10.453 1.00 0.00 N ATOM 390 CA CYS A 28 -6.069 7.186 -10.428 1.00 0.00 C ATOM 391 C CYS A 28 -6.703 8.540 -10.730 1.00 0.00 C ATOM 392 O CYS A 28 -7.885 8.755 -10.464 1.00 0.00 O ATOM 393 CB CYS A 28 -6.546 6.678 -9.066 1.00 0.00 C ATOM 394 SG CYS A 28 -5.762 7.509 -7.647 1.00 0.00 S ATOM 0 H CYS A 28 -4.220 7.926 -9.772 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.378 6.481 -11.199 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.626 6.809 -8.999 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.350 5.608 -9.000 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.946 6.686 -7.059 1.00 0.00 H new ATOM 399 N GLN A 29 -5.908 9.449 -11.286 1.00 0.00 N ATOM 400 CA GLN A 29 -6.391 10.782 -11.624 1.00 0.00 C ATOM 401 C GLN A 29 -7.251 11.351 -10.499 1.00 0.00 C ATOM 402 O GLN A 29 -8.117 12.192 -10.733 1.00 0.00 O ATOM 403 CB GLN A 29 -7.195 10.742 -12.925 1.00 0.00 C ATOM 404 CG GLN A 29 -6.421 10.168 -14.100 1.00 0.00 C ATOM 405 CD GLN A 29 -5.073 10.833 -14.292 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.069 10.167 -14.548 1.00 0.00 O ATOM 407 NE2 GLN A 29 -5.042 12.155 -14.171 1.00 0.00 N ATOM 0 H GLN A 29 -4.927 9.286 -11.512 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.526 11.431 -11.760 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.095 10.148 -12.768 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.520 11.753 -13.173 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.276 9.099 -13.947 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.011 10.282 -15.009 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.898 12.668 -13.958 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.163 12.658 -14.291 1.00 0.00 H new ATOM 416 N GLN A 30 -7.003 10.885 -9.279 1.00 0.00 N ATOM 417 CA GLN A 30 -7.755 11.347 -8.119 1.00 0.00 C ATOM 418 C GLN A 30 -7.285 12.729 -7.679 1.00 0.00 C ATOM 419 O GLN A 30 -6.083 12.993 -7.609 1.00 0.00 O ATOM 420 CB GLN A 30 -7.610 10.355 -6.963 1.00 0.00 C ATOM 421 CG GLN A 30 -8.421 9.082 -7.149 1.00 0.00 C ATOM 422 CD GLN A 30 -8.262 8.115 -5.993 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.343 8.243 -5.183 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.161 7.140 -5.908 1.00 0.00 N ATOM 0 H GLN A 30 -6.288 10.189 -9.069 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.805 11.414 -8.403 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.558 10.093 -6.850 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.919 10.841 -6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.474 9.340 -7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.114 8.592 -8.073 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.906 7.072 -6.601 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.106 6.460 -5.150 1.00 0.00 H new ATOM 433 N SER A 31 -8.237 13.608 -7.385 1.00 0.00 N ATOM 434 CA SER A 31 -7.919 14.966 -6.957 1.00 0.00 C ATOM 435 C SER A 31 -7.560 14.997 -5.474 1.00 0.00 C ATOM 436 O SER A 31 -6.735 15.802 -5.040 1.00 0.00 O ATOM 437 CB SER A 31 -9.102 15.898 -7.227 1.00 0.00 C ATOM 438 OG SER A 31 -8.713 17.257 -7.125 1.00 0.00 O ATOM 0 H SER A 31 -9.235 13.405 -7.435 1.00 0.00 H new ATOM 0 HA SER A 31 -7.057 15.310 -7.529 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.502 15.704 -8.222 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.902 15.691 -6.516 1.00 0.00 H new ATOM 0 HG SER A 31 -9.486 17.833 -7.303 1.00 0.00 H new ATOM 444 N CYS A 32 -8.185 14.115 -4.702 1.00 0.00 N ATOM 445 CA CYS A 32 -7.935 14.040 -3.268 1.00 0.00 C ATOM 446 C CYS A 32 -6.533 13.503 -2.988 1.00 0.00 C ATOM 447 O CYS A 32 -6.269 12.311 -3.147 1.00 0.00 O ATOM 448 CB CYS A 32 -8.978 13.149 -2.591 1.00 0.00 C ATOM 449 SG CYS A 32 -10.597 13.949 -2.354 1.00 0.00 S ATOM 0 H CYS A 32 -8.869 13.441 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.009 15.048 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.114 12.248 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.595 12.833 -1.621 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.412 13.117 -1.777 1.00 0.00 H new ATOM 454 N LYS A 33 -5.638 14.391 -2.570 1.00 0.00 N ATOM 455 CA LYS A 33 -4.264 14.009 -2.267 1.00 0.00 C ATOM 456 C LYS A 33 -4.224 12.949 -1.170 1.00 0.00 C ATOM 457 O LYS A 33 -3.370 12.063 -1.182 1.00 0.00 O ATOM 458 CB LYS A 33 -3.455 15.235 -1.836 1.00 0.00 C ATOM 459 CG LYS A 33 -1.978 15.138 -2.176 1.00 0.00 C ATOM 460 CD LYS A 33 -1.201 14.414 -1.089 1.00 0.00 C ATOM 461 CE LYS A 33 -0.898 15.332 0.086 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.523 14.566 1.305 1.00 0.00 N ATOM 0 H LYS A 33 -5.840 15.381 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.822 13.589 -3.171 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.872 16.122 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.564 15.372 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.856 14.613 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.569 16.139 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.774 13.554 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.268 14.030 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.087 16.009 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.771 15.949 0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.324 15.227 2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.307 13.939 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.325 13.996 1.110 1.00 0.00 H new ATOM 476 N ALA A 34 -5.154 13.046 -0.226 1.00 0.00 N ATOM 477 CA ALA A 34 -5.227 12.094 0.875 1.00 0.00 C ATOM 478 C ALA A 34 -6.191 10.956 0.554 1.00 0.00 C ATOM 479 O ALA A 34 -6.916 10.480 1.426 1.00 0.00 O ATOM 480 CB ALA A 34 -5.648 12.799 2.156 1.00 0.00 C ATOM 0 H ALA A 34 -5.868 13.774 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.235 11.666 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.698 12.076 2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.920 13.572 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.628 13.255 2.015 1.00 0.00 H new ATOM 486 N ALA A 35 -6.192 10.526 -0.703 1.00 0.00 N ATOM 487 CA ALA A 35 -7.065 9.443 -1.138 1.00 0.00 C ATOM 488 C ALA A 35 -6.414 8.084 -0.907 1.00 0.00 C ATOM 489 O ALA A 35 -5.191 7.944 -0.927 1.00 0.00 O ATOM 490 CB ALA A 35 -7.427 9.614 -2.606 1.00 0.00 C ATOM 0 H ALA A 35 -5.598 10.911 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.977 9.485 -0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.079 8.798 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.943 10.564 -2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.519 9.602 -3.208 1.00 0.00 H new ATOM 496 N PRO A 36 -7.247 7.058 -0.681 1.00 0.00 N ATOM 497 CA PRO A 36 -6.772 5.691 -0.441 1.00 0.00 C ATOM 498 C PRO A 36 -6.174 5.057 -1.693 1.00 0.00 C ATOM 499 O PRO A 36 -6.761 5.118 -2.772 1.00 0.00 O ATOM 500 CB PRO A 36 -8.040 4.945 -0.018 1.00 0.00 C ATOM 501 CG PRO A 36 -9.156 5.713 -0.635 1.00 0.00 C ATOM 502 CD PRO A 36 -8.715 7.151 -0.642 1.00 0.00 C ATOM 0 HA PRO A 36 -5.975 5.661 0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.028 3.913 -0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.136 4.911 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.359 5.362 -1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.077 5.590 -0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.107 7.687 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.060 7.681 0.245 1.00 0.00 H new ATOM 510 N GLY A 37 -5.001 4.449 -1.539 1.00 0.00 N ATOM 511 CA GLY A 37 -4.344 3.812 -2.665 1.00 0.00 C ATOM 512 C GLY A 37 -5.324 3.132 -3.601 1.00 0.00 C ATOM 513 O GLY A 37 -5.909 2.104 -3.258 1.00 0.00 O ATOM 0 H GLY A 37 -4.495 4.387 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.775 4.559 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.629 3.077 -2.296 1.00 0.00 H new ATOM 517 N CYS A 38 -5.504 3.707 -4.785 1.00 0.00 N ATOM 518 CA CYS A 38 -6.422 3.152 -5.773 1.00 0.00 C ATOM 519 C CYS A 38 -6.192 1.653 -5.948 1.00 0.00 C ATOM 520 O CYS A 38 -7.131 0.891 -6.179 1.00 0.00 O ATOM 521 CB CYS A 38 -6.252 3.864 -7.115 1.00 0.00 C ATOM 522 SG CYS A 38 -4.523 4.002 -7.670 1.00 0.00 S ATOM 0 H CYS A 38 -5.026 4.557 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.439 3.307 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.824 3.329 -7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.679 4.864 -7.040 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.917 4.919 -6.976 1.00 0.00 H new ATOM 527 N THR A 39 -4.935 1.236 -5.835 1.00 0.00 N ATOM 528 CA THR A 39 -4.579 -0.170 -5.981 1.00 0.00 C ATOM 529 C THR A 39 -5.049 -0.983 -4.781 1.00 0.00 C ATOM 530 O THR A 39 -4.555 -0.806 -3.666 1.00 0.00 O ATOM 531 CB THR A 39 -3.058 -0.350 -6.145 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.369 0.288 -5.065 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.585 0.230 -7.469 1.00 0.00 C ATOM 0 H THR A 39 -4.146 1.853 -5.643 1.00 0.00 H new ATOM 0 HA THR A 39 -5.079 -0.531 -6.880 1.00 0.00 H new ATOM 0 HB THR A 39 -2.838 -1.417 -6.134 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.328 1.253 -5.228 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.508 0.091 -7.563 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.089 -0.279 -8.290 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.818 1.294 -7.504 1.00 0.00 H new