USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 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= 0.583 K(o=-0.47,f=-7.5!) USER MOD Set 1.2: A 27 CYS SG : rot 170:sc= 0.683 USER MOD Set 1.3: A 28 CYS SG : rot -56:sc= 0.0219 USER MOD Set 1.4: A 30 GLN : amide:sc= -2.5 K(o=-0.47,f=-4.8!) USER MOD Set 1.5: A 38 CYS SG : rot -76:sc= 0.744 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.137 USER MOD Single : A 24 LYS NZ :NH3+ -135:sc= 0.326 (180deg=0.00922) USER MOD Single : A 29 GLN : amide:sc=-0.000172 X(o=-0.00017,f=0) 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+ -166:sc=-0.00328 (180deg=-0.104) USER MOD Single : A 39 THR OG1 : rot 161:sc= 1.5 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.314 1.698 -1.532 1.00 0.00 N ATOM 188 CA TYR A 15 -0.293 2.547 -2.134 1.00 0.00 C ATOM 189 C TYR A 15 -0.792 3.157 -3.440 1.00 0.00 C ATOM 190 O TYR A 15 -1.908 2.881 -3.882 1.00 0.00 O ATOM 191 CB TYR A 15 0.984 1.743 -2.389 1.00 0.00 C ATOM 192 CG TYR A 15 0.833 0.696 -3.470 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.353 -0.574 -3.172 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.172 0.976 -4.788 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.216 -1.533 -4.157 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.037 0.023 -5.778 1.00 0.00 C ATOM 197 CZ TYR A 15 0.558 -1.230 -5.458 1.00 0.00 C ATOM 198 OH TYR A 15 0.421 -2.183 -6.441 1.00 0.00 O ATOM 0 HA TYR A 15 -0.072 3.356 -1.437 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.785 2.428 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.288 1.256 -1.463 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.083 -0.815 -2.154 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.548 1.956 -5.043 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.157 -2.516 -3.909 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.305 0.258 -6.798 1.00 0.00 H new ATOM 0 HH TYR A 15 0.704 -1.809 -7.301 1.00 0.00 H new ATOM 208 N HIS A 16 0.043 3.990 -4.054 1.00 0.00 N ATOM 209 CA HIS A 16 -0.312 4.640 -5.311 1.00 0.00 C ATOM 210 C HIS A 16 0.681 4.273 -6.411 1.00 0.00 C ATOM 211 O HIS A 16 1.892 4.395 -6.233 1.00 0.00 O ATOM 212 CB HIS A 16 -0.353 6.157 -5.130 1.00 0.00 C ATOM 213 CG HIS A 16 -1.691 6.674 -4.700 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.845 6.468 -5.425 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.056 7.389 -3.610 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.862 7.036 -4.801 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.410 7.602 -3.697 1.00 0.00 N ATOM 0 H HIS A 16 0.970 4.231 -3.702 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.301 4.290 -5.607 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.394 6.446 -4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.073 6.634 -6.069 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.404 7.729 -2.819 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.888 7.037 -5.137 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.975 8.114 -3.019 1.00 0.00 H new ATOM 225 N SER A 17 0.156 3.822 -7.547 1.00 0.00 N ATOM 226 CA SER A 17 0.995 3.434 -8.674 1.00 0.00 C ATOM 227 C SER A 17 1.349 4.645 -9.531 1.00 0.00 C ATOM 228 O SER A 17 1.425 4.552 -10.756 1.00 0.00 O ATOM 229 CB SER A 17 0.285 2.381 -9.526 1.00 0.00 C ATOM 230 OG SER A 17 -0.769 2.957 -10.276 1.00 0.00 O ATOM 0 H SER A 17 -0.845 3.717 -7.710 1.00 0.00 H new ATOM 0 HA SER A 17 1.918 3.009 -8.279 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.001 1.912 -10.201 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.110 1.594 -8.883 1.00 0.00 H new ATOM 0 HG SER A 17 -1.205 2.263 -10.813 1.00 0.00 H new ATOM 236 N GLY A 18 1.564 5.784 -8.877 1.00 0.00 N ATOM 237 CA GLY A 18 1.906 6.997 -9.595 1.00 0.00 C ATOM 238 C GLY A 18 2.364 8.108 -8.670 1.00 0.00 C ATOM 239 O GLY A 18 2.878 7.846 -7.582 1.00 0.00 O ATOM 0 H GLY A 18 1.507 5.887 -7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.695 6.779 -10.315 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.040 7.336 -10.164 1.00 0.00 H new ATOM 243 N PHE A 19 2.178 9.350 -9.103 1.00 0.00 N ATOM 244 CA PHE A 19 2.578 10.505 -8.307 1.00 0.00 C ATOM 245 C PHE A 19 1.486 11.570 -8.307 1.00 0.00 C ATOM 246 O PHE A 19 0.416 11.379 -8.886 1.00 0.00 O ATOM 247 CB PHE A 19 3.883 11.096 -8.846 1.00 0.00 C ATOM 248 CG PHE A 19 5.096 10.278 -8.509 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.399 9.133 -9.229 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.933 10.652 -7.470 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.515 8.379 -8.921 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.051 9.902 -7.158 1.00 0.00 C ATOM 253 CZ PHE A 19 7.342 8.764 -7.883 1.00 0.00 C ATOM 0 H PHE A 19 1.753 9.583 -10.000 1.00 0.00 H new ATOM 0 HA PHE A 19 2.735 10.171 -7.281 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.809 11.192 -9.929 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.010 12.102 -8.445 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.755 8.827 -10.040 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.709 11.540 -6.897 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.741 7.490 -9.491 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.697 10.206 -6.347 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.214 8.176 -7.639 1.00 0.00 H new ATOM 263 N PHE A 20 1.762 12.693 -7.652 1.00 0.00 N ATOM 264 CA PHE A 20 0.803 13.789 -7.574 1.00 0.00 C ATOM 265 C PHE A 20 1.369 15.053 -8.216 1.00 0.00 C ATOM 266 O PHE A 20 2.166 15.768 -7.609 1.00 0.00 O ATOM 267 CB PHE A 20 0.431 14.065 -6.117 1.00 0.00 C ATOM 268 CG PHE A 20 -0.594 15.152 -5.956 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.214 16.485 -5.948 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.937 14.841 -5.814 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.156 17.486 -5.800 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.883 15.838 -5.667 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.491 17.163 -5.660 1.00 0.00 C ATOM 0 H PHE A 20 2.642 12.868 -7.167 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.093 13.496 -8.121 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.050 13.148 -5.667 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.331 14.340 -5.566 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.829 16.744 -6.059 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.248 13.807 -5.818 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.847 18.521 -5.794 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.926 15.582 -5.558 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.228 17.944 -5.545 1.00 0.00 H new ATOM 283 N VAL A 21 0.951 15.322 -9.448 1.00 0.00 N ATOM 284 CA VAL A 21 1.415 16.500 -10.173 1.00 0.00 C ATOM 285 C VAL A 21 0.241 17.313 -10.708 1.00 0.00 C ATOM 286 O VAL A 21 -0.739 16.756 -11.203 1.00 0.00 O ATOM 287 CB VAL A 21 2.333 16.110 -11.347 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.857 17.353 -12.050 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.481 15.240 -10.860 1.00 0.00 C ATOM 0 H VAL A 21 0.292 14.741 -9.966 1.00 0.00 H new ATOM 0 HA VAL A 21 1.980 17.106 -9.465 1.00 0.00 H new ATOM 0 HB VAL A 21 1.750 15.533 -12.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.504 17.058 -12.876 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.019 17.934 -12.434 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.425 17.959 -11.343 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.119 14.974 -11.703 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.065 15.789 -10.121 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.083 14.333 -10.406 1.00 0.00 H new ATOM 299 N ASP A 22 0.348 18.633 -10.605 1.00 0.00 N ATOM 300 CA ASP A 22 -0.704 19.525 -11.080 1.00 0.00 C ATOM 301 C ASP A 22 -1.939 19.428 -10.191 1.00 0.00 C ATOM 302 O ASP A 22 -3.069 19.445 -10.678 1.00 0.00 O ATOM 303 CB ASP A 22 -1.072 19.189 -12.526 1.00 0.00 C ATOM 304 CG ASP A 22 -1.657 20.376 -13.265 1.00 0.00 C ATOM 305 OD1 ASP A 22 -0.963 21.409 -13.369 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.808 20.273 -13.738 1.00 0.00 O ATOM 0 H ASP A 22 1.152 19.109 -10.197 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.328 20.547 -11.038 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.184 18.839 -13.052 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.791 18.370 -12.534 1.00 0.00 H new ATOM 311 N GLY A 23 -1.717 19.326 -8.885 1.00 0.00 N ATOM 312 CA GLY A 23 -2.822 19.227 -7.949 1.00 0.00 C ATOM 313 C GLY A 23 -3.713 18.033 -8.229 1.00 0.00 C ATOM 314 O GLY A 23 -4.935 18.117 -8.104 1.00 0.00 O ATOM 0 H GLY A 23 -0.791 19.310 -8.458 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.430 19.154 -6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.417 20.139 -7.996 1.00 0.00 H new ATOM 318 N LYS A 24 -3.101 16.916 -8.609 1.00 0.00 N ATOM 319 CA LYS A 24 -3.846 15.699 -8.907 1.00 0.00 C ATOM 320 C LYS A 24 -2.899 14.530 -9.161 1.00 0.00 C ATOM 321 O LYS A 24 -1.744 14.725 -9.540 1.00 0.00 O ATOM 322 CB LYS A 24 -4.746 15.913 -10.126 1.00 0.00 C ATOM 323 CG LYS A 24 -3.979 16.114 -11.421 1.00 0.00 C ATOM 324 CD LYS A 24 -4.846 15.821 -12.635 1.00 0.00 C ATOM 325 CE LYS A 24 -4.213 16.349 -13.913 1.00 0.00 C ATOM 326 NZ LYS A 24 -4.393 17.821 -14.054 1.00 0.00 N ATOM 0 H LYS A 24 -2.091 16.829 -8.718 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.466 15.461 -8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.407 15.053 -10.235 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.380 16.782 -9.951 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.614 17.140 -11.473 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.105 15.463 -11.432 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.001 14.746 -12.722 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.828 16.274 -12.500 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.149 16.111 -13.917 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.655 15.845 -14.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.686 18.043 -15.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.123 18.147 -13.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.495 18.302 -13.845 1.00 0.00 H new ATOM 340 N PHE A 25 -3.395 13.316 -8.950 1.00 0.00 N ATOM 341 CA PHE A 25 -2.594 12.115 -9.156 1.00 0.00 C ATOM 342 C PHE A 25 -2.545 11.741 -10.634 1.00 0.00 C ATOM 343 O PHE A 25 -3.340 12.232 -11.437 1.00 0.00 O ATOM 344 CB PHE A 25 -3.160 10.951 -8.341 1.00 0.00 C ATOM 345 CG PHE A 25 -3.000 11.124 -6.858 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.840 10.711 -6.221 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.009 11.697 -6.101 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.689 10.868 -4.855 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.863 11.857 -4.735 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.703 11.441 -4.112 1.00 0.00 C ATOM 0 H PHE A 25 -4.349 13.137 -8.636 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.579 12.324 -8.819 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.219 10.836 -8.573 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.665 10.029 -8.647 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.045 10.262 -6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.919 12.022 -6.583 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.780 10.543 -4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.656 12.307 -4.156 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.589 11.563 -3.045 1.00 0.00 H new ATOM 360 N LEU A 26 -1.609 10.867 -10.987 1.00 0.00 N ATOM 361 CA LEU A 26 -1.455 10.426 -12.369 1.00 0.00 C ATOM 362 C LEU A 26 -1.941 8.990 -12.539 1.00 0.00 C ATOM 363 O LEU A 26 -2.528 8.639 -13.562 1.00 0.00 O ATOM 364 CB LEU A 26 0.008 10.537 -12.801 1.00 0.00 C ATOM 365 CG LEU A 26 0.520 11.950 -13.079 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.180 12.544 -14.290 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.324 12.838 -11.859 1.00 0.00 C ATOM 0 H LEU A 26 -0.945 10.449 -10.335 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.063 11.073 -13.001 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.630 10.093 -12.024 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.147 9.938 -13.701 1.00 0.00 H new ATOM 0 HG LEU A 26 1.587 11.892 -13.295 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.198 13.550 -14.472 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.012 11.921 -15.163 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.253 12.588 -14.105 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.694 13.840 -12.075 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.736 12.888 -11.612 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.874 12.422 -11.014 1.00 0.00 H new ATOM 379 N CYS A 27 -1.693 8.164 -11.528 1.00 0.00 N ATOM 380 CA CYS A 27 -2.105 6.766 -11.563 1.00 0.00 C ATOM 381 C CYS A 27 -3.626 6.648 -11.568 1.00 0.00 C ATOM 382 O CYS A 27 -4.209 6.017 -12.451 1.00 0.00 O ATOM 383 CB CYS A 27 -1.528 6.011 -10.364 1.00 0.00 C ATOM 384 SG CYS A 27 -1.668 6.908 -8.784 1.00 0.00 S ATOM 0 H CYS A 27 -1.208 8.439 -10.674 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.720 6.323 -12.481 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.038 5.052 -10.272 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.477 5.795 -10.555 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.353 6.113 -7.804 1.00 0.00 H new ATOM 389 N CYS A 28 -4.266 7.258 -10.575 1.00 0.00 N ATOM 390 CA CYS A 28 -5.718 7.223 -10.464 1.00 0.00 C ATOM 391 C CYS A 28 -6.331 8.546 -10.912 1.00 0.00 C ATOM 392 O CYS A 28 -7.412 8.573 -11.499 1.00 0.00 O ATOM 393 CB CYS A 28 -6.133 6.918 -9.022 1.00 0.00 C ATOM 394 SG CYS A 28 -5.104 7.740 -7.764 1.00 0.00 S ATOM 0 H CYS A 28 -3.800 7.783 -9.835 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.088 6.433 -11.117 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.171 7.221 -8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.091 5.840 -8.863 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.856 7.430 -7.954 1.00 0.00 H new ATOM 399 N GLN A 29 -5.631 9.641 -10.630 1.00 0.00 N ATOM 400 CA GLN A 29 -6.107 10.968 -11.004 1.00 0.00 C ATOM 401 C GLN A 29 -7.402 11.308 -10.272 1.00 0.00 C ATOM 402 O GLN A 29 -8.355 11.799 -10.876 1.00 0.00 O ATOM 403 CB GLN A 29 -6.326 11.048 -12.515 1.00 0.00 C ATOM 404 CG GLN A 29 -5.157 10.512 -13.328 1.00 0.00 C ATOM 405 CD GLN A 29 -5.026 11.189 -14.678 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.759 10.876 -15.615 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.088 12.123 -14.783 1.00 0.00 N ATOM 0 H GLN A 29 -4.734 9.635 -10.145 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.346 11.693 -10.716 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.225 10.488 -12.774 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.506 12.086 -12.793 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.234 10.651 -12.765 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.283 9.439 -13.474 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.503 12.350 -13.979 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.953 12.613 -15.667 1.00 0.00 H new ATOM 416 N GLN A 30 -7.427 11.043 -8.970 1.00 0.00 N ATOM 417 CA GLN A 30 -8.606 11.320 -8.157 1.00 0.00 C ATOM 418 C GLN A 30 -8.699 12.805 -7.822 1.00 0.00 C ATOM 419 O GLN A 30 -7.848 13.598 -8.226 1.00 0.00 O ATOM 420 CB GLN A 30 -8.570 10.495 -6.869 1.00 0.00 C ATOM 421 CG GLN A 30 -8.919 9.030 -7.076 1.00 0.00 C ATOM 422 CD GLN A 30 -8.422 8.148 -5.948 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.522 8.527 -5.198 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.005 6.962 -5.822 1.00 0.00 N ATOM 0 H GLN A 30 -6.645 10.637 -8.456 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.488 11.040 -8.734 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.575 10.564 -6.430 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.266 10.928 -6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.001 8.927 -7.164 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.489 8.687 -8.017 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.747 6.688 -6.465 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.711 6.325 -5.082 1.00 0.00 H new ATOM 433 N SER A 31 -9.739 13.175 -7.081 1.00 0.00 N ATOM 434 CA SER A 31 -9.946 14.567 -6.695 1.00 0.00 C ATOM 435 C SER A 31 -9.166 14.899 -5.426 1.00 0.00 C ATOM 436 O SER A 31 -8.433 15.886 -5.374 1.00 0.00 O ATOM 437 CB SER A 31 -11.435 14.842 -6.479 1.00 0.00 C ATOM 438 OG SER A 31 -12.120 14.938 -7.715 1.00 0.00 O ATOM 0 H SER A 31 -10.451 12.531 -6.736 1.00 0.00 H new ATOM 0 HA SER A 31 -9.581 15.201 -7.502 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.872 14.044 -5.878 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.559 15.768 -5.918 1.00 0.00 H new ATOM 0 HG SER A 31 -13.070 15.112 -7.550 1.00 0.00 H new ATOM 444 N CYS A 32 -9.331 14.067 -4.403 1.00 0.00 N ATOM 445 CA CYS A 32 -8.644 14.271 -3.133 1.00 0.00 C ATOM 446 C CYS A 32 -7.135 14.367 -3.339 1.00 0.00 C ATOM 447 O CYS A 32 -6.606 13.920 -4.357 1.00 0.00 O ATOM 448 CB CYS A 32 -8.966 13.130 -2.166 1.00 0.00 C ATOM 449 SG CYS A 32 -8.902 13.603 -0.408 1.00 0.00 S ATOM 0 H CYS A 32 -9.935 13.245 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.995 15.211 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.961 12.747 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.264 12.314 -2.337 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.191 12.572 0.330 1.00 0.00 H new ATOM 454 N LYS A 33 -6.447 14.953 -2.366 1.00 0.00 N ATOM 455 CA LYS A 33 -4.999 15.108 -2.439 1.00 0.00 C ATOM 456 C LYS A 33 -4.292 13.955 -1.731 1.00 0.00 C ATOM 457 O LYS A 33 -3.250 13.483 -2.183 1.00 0.00 O ATOM 458 CB LYS A 33 -4.576 16.439 -1.813 1.00 0.00 C ATOM 459 CG LYS A 33 -3.220 16.931 -2.290 1.00 0.00 C ATOM 460 CD LYS A 33 -3.054 18.423 -2.058 1.00 0.00 C ATOM 461 CE LYS A 33 -1.601 18.852 -2.199 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.779 18.410 -1.039 1.00 0.00 N ATOM 0 H LYS A 33 -6.869 15.329 -1.517 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.710 15.099 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.328 17.194 -2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.553 16.330 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.431 16.391 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.106 16.712 -3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.668 18.973 -2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.415 18.680 -1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.187 18.436 -3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.549 19.937 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.132 18.912 -1.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.283 18.623 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.610 17.386 -1.103 1.00 0.00 H new ATOM 476 N ALA A 34 -4.869 13.507 -0.620 1.00 0.00 N ATOM 477 CA ALA A 34 -4.296 12.406 0.146 1.00 0.00 C ATOM 478 C ALA A 34 -5.138 11.143 0.004 1.00 0.00 C ATOM 479 O ALA A 34 -5.219 10.334 0.929 1.00 0.00 O ATOM 480 CB ALA A 34 -4.167 12.797 1.611 1.00 0.00 C ATOM 0 H ALA A 34 -5.731 13.889 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.303 12.194 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.738 11.967 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.518 13.669 1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.152 13.036 2.012 1.00 0.00 H new ATOM 486 N ALA A 35 -5.761 10.980 -1.158 1.00 0.00 N ATOM 487 CA ALA A 35 -6.595 9.814 -1.420 1.00 0.00 C ATOM 488 C ALA A 35 -5.848 8.523 -1.104 1.00 0.00 C ATOM 489 O ALA A 35 -4.628 8.431 -1.248 1.00 0.00 O ATOM 490 CB ALA A 35 -7.064 9.814 -2.868 1.00 0.00 C ATOM 0 H ALA A 35 -5.704 11.641 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.467 9.868 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.686 8.937 -3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.643 10.716 -3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.199 9.788 -3.531 1.00 0.00 H new ATOM 496 N PRO A 36 -6.594 7.499 -0.662 1.00 0.00 N ATOM 497 CA PRO A 36 -6.022 6.193 -0.315 1.00 0.00 C ATOM 498 C PRO A 36 -5.530 5.433 -1.542 1.00 0.00 C ATOM 499 O PRO A 36 -6.119 5.524 -2.619 1.00 0.00 O ATOM 500 CB PRO A 36 -7.194 5.456 0.338 1.00 0.00 C ATOM 501 CG PRO A 36 -8.411 6.094 -0.236 1.00 0.00 C ATOM 502 CD PRO A 36 -8.052 7.536 -0.466 1.00 0.00 C ATOM 0 HA PRO A 36 -5.148 6.287 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.164 4.389 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.169 5.556 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.702 5.611 -1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.257 6.006 0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.564 7.943 -1.338 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.327 8.159 0.385 1.00 0.00 H new ATOM 510 N GLY A 37 -4.446 4.683 -1.371 1.00 0.00 N ATOM 511 CA GLY A 37 -3.894 3.917 -2.473 1.00 0.00 C ATOM 512 C GLY A 37 -4.965 3.382 -3.403 1.00 0.00 C ATOM 513 O GLY A 37 -5.773 2.538 -3.011 1.00 0.00 O ATOM 0 H GLY A 37 -3.940 4.592 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.207 4.545 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.312 3.084 -2.077 1.00 0.00 H new ATOM 517 N CYS A 38 -4.974 3.873 -4.637 1.00 0.00 N ATOM 518 CA CYS A 38 -5.956 3.442 -5.625 1.00 0.00 C ATOM 519 C CYS A 38 -5.897 1.929 -5.826 1.00 0.00 C ATOM 520 O CYS A 38 -6.928 1.266 -5.942 1.00 0.00 O ATOM 521 CB CYS A 38 -5.717 4.153 -6.958 1.00 0.00 C ATOM 522 SG CYS A 38 -3.982 4.131 -7.512 1.00 0.00 S ATOM 0 H CYS A 38 -4.312 4.570 -4.977 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.947 3.705 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.337 3.686 -7.723 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.046 5.188 -6.869 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.296 4.995 -6.824 1.00 0.00 H new ATOM 527 N THR A 39 -4.682 1.391 -5.866 1.00 0.00 N ATOM 528 CA THR A 39 -4.487 -0.041 -6.053 1.00 0.00 C ATOM 529 C THR A 39 -5.151 -0.838 -4.935 1.00 0.00 C ATOM 530 O THR A 39 -4.616 -0.939 -3.830 1.00 0.00 O ATOM 531 CB THR A 39 -2.991 -0.403 -6.108 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.301 0.203 -5.009 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.371 0.058 -7.418 1.00 0.00 C ATOM 0 H THR A 39 -3.818 1.926 -5.771 1.00 0.00 H new ATOM 0 HA THR A 39 -4.951 -0.300 -7.005 1.00 0.00 H new ATOM 0 HB THR A 39 -2.899 -1.487 -6.042 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.448 -0.257 -4.865 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.314 -0.209 -7.434 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.880 -0.426 -8.252 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.474 1.139 -7.509 1.00 0.00 H new