USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -138:sc= 0.358 USER MOD Set 1.2: A 23 CYS SG : rot 140:sc= -0.776 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.549 X(o=-1.3,f=-1.1) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.368 X(o=-1.3,f=-1) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.41 F(o=-3.5,f=-1.4) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -170:sc=-0.00387 (180deg=-0.095) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.994 K(o=-0.99,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.430 -8.485 -4.974 1.00 0.00 N ATOM 238 CA GLN A 16 5.504 -8.559 -3.894 1.00 0.00 C ATOM 239 C GLN A 16 4.821 -7.227 -3.725 1.00 0.00 C ATOM 240 O GLN A 16 5.398 -6.249 -3.183 1.00 0.00 O ATOM 241 CB GLN A 16 6.231 -8.935 -2.580 1.00 0.00 C ATOM 242 CG GLN A 16 7.284 -10.075 -2.665 1.00 0.00 C ATOM 243 CD GLN A 16 8.536 -9.730 -3.474 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.892 -8.452 -3.513 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 9.165 -10.601 -4.055 1.00 0.00 N flip ATOM 0 HA GLN A 16 4.765 -9.328 -4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.726 -8.042 -2.198 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.479 -9.221 -1.845 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.585 -10.349 -1.654 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.813 -10.954 -3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.860 -11.573 -4.001 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.996 -10.357 -4.594 1.00 0.00 H new ATOM 254 N TYR A 17 3.583 -7.221 -4.109 1.00 0.00 N ATOM 255 CA TYR A 17 2.734 -6.066 -4.101 1.00 0.00 C ATOM 256 C TYR A 17 1.368 -6.473 -3.642 1.00 0.00 C ATOM 257 O TYR A 17 0.863 -7.540 -4.021 1.00 0.00 O ATOM 258 CB TYR A 17 2.646 -5.430 -5.514 1.00 0.00 C ATOM 259 CG TYR A 17 3.774 -4.454 -5.875 1.00 0.00 C ATOM 260 CD1 TYR A 17 5.111 -4.824 -5.841 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.476 -3.154 -6.266 1.00 0.00 C ATOM 262 CE1 TYR A 17 6.110 -3.939 -6.174 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.472 -2.261 -6.602 1.00 0.00 C ATOM 264 CZ TYR A 17 5.786 -2.661 -6.551 1.00 0.00 C ATOM 265 OH TYR A 17 6.784 -1.775 -6.881 1.00 0.00 O ATOM 0 H TYR A 17 3.113 -8.059 -4.453 1.00 0.00 H new ATOM 0 HA TYR A 17 3.153 -5.323 -3.423 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.633 -6.231 -6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.695 -4.904 -5.597 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.373 -5.829 -5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.444 -2.837 -6.308 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.144 -4.249 -6.139 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.221 -1.255 -6.903 1.00 0.00 H new ATOM 0 HH TYR A 17 6.388 -0.913 -7.127 1.00 0.00 H new ATOM 275 N ARG A 18 0.798 -5.680 -2.813 1.00 0.00 N ATOM 276 CA ARG A 18 -0.537 -5.909 -2.339 1.00 0.00 C ATOM 277 C ARG A 18 -1.309 -4.647 -2.536 1.00 0.00 C ATOM 278 O ARG A 18 -0.737 -3.557 -2.454 1.00 0.00 O ATOM 279 CB ARG A 18 -0.571 -6.340 -0.854 1.00 0.00 C ATOM 280 CG ARG A 18 0.070 -5.354 0.112 1.00 0.00 C ATOM 281 CD ARG A 18 -0.197 -5.722 1.568 1.00 0.00 C ATOM 282 NE ARG A 18 -1.625 -5.581 1.930 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.080 -5.018 3.072 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.225 -4.666 4.033 1.00 0.00 N ATOM 285 NH2 ARG A 18 -3.388 -4.849 3.267 1.00 0.00 N ATOM 0 H ARG A 18 1.240 -4.842 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.979 -6.731 -2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.609 -6.494 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.066 -7.301 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.146 -5.323 -0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.314 -4.353 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.121 -6.750 1.745 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.405 -5.086 2.217 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.317 -5.935 1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.225 -4.821 3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.571 -4.241 4.893 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.053 -5.145 2.552 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.724 -4.424 4.131 1.00 0.00 H new ATOM 299 N VAL A 19 -2.556 -4.758 -2.855 1.00 0.00 N ATOM 300 CA VAL A 19 -3.355 -3.584 -3.023 1.00 0.00 C ATOM 301 C VAL A 19 -3.908 -3.143 -1.702 1.00 0.00 C ATOM 302 O VAL A 19 -4.292 -3.960 -0.872 1.00 0.00 O ATOM 303 CB VAL A 19 -4.519 -3.747 -4.053 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.001 -4.156 -5.413 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.579 -4.724 -3.564 1.00 0.00 C ATOM 0 H VAL A 19 -3.043 -5.641 -3.004 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.688 -2.825 -3.432 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.992 -2.770 -4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.837 -4.260 -6.105 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.315 -3.395 -5.785 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.477 -5.108 -5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.369 -4.807 -4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.126 -5.702 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.002 -4.363 -2.627 1.00 0.00 H new ATOM 315 N CYS A 20 -3.863 -1.879 -1.475 1.00 0.00 N ATOM 316 CA CYS A 20 -4.543 -1.310 -0.354 1.00 0.00 C ATOM 317 C CYS A 20 -6.019 -1.461 -0.635 1.00 0.00 C ATOM 318 O CYS A 20 -6.484 -0.968 -1.659 1.00 0.00 O ATOM 319 CB CYS A 20 -4.181 0.157 -0.226 1.00 0.00 C ATOM 320 SG CYS A 20 -5.155 1.072 1.002 1.00 0.00 S ATOM 0 H CYS A 20 -3.358 -1.208 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.266 -1.804 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.126 0.236 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.305 0.634 -1.198 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.483 2.233 0.518 1.00 0.00 H new ATOM 325 N GLU A 21 -6.727 -2.159 0.231 1.00 0.00 N ATOM 326 CA GLU A 21 -8.143 -2.472 0.044 1.00 0.00 C ATOM 327 C GLU A 21 -8.960 -1.199 -0.198 1.00 0.00 C ATOM 328 O GLU A 21 -9.768 -1.125 -1.130 1.00 0.00 O ATOM 329 CB GLU A 21 -8.720 -3.221 1.271 1.00 0.00 C ATOM 330 CG GLU A 21 -8.044 -4.556 1.651 1.00 0.00 C ATOM 331 CD GLU A 21 -6.625 -4.412 2.189 1.00 0.00 C ATOM 332 OE1 GLU A 21 -6.296 -3.347 2.790 1.00 0.00 O ATOM 333 OE2 GLU A 21 -5.829 -5.355 2.064 1.00 0.00 O ATOM 0 H GLU A 21 -6.337 -2.532 1.096 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.215 -3.117 -0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.666 -2.555 2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.776 -3.416 1.085 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.655 -5.058 2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.023 -5.202 0.773 1.00 0.00 H new ATOM 340 N LYS A 22 -8.690 -0.197 0.602 1.00 0.00 N ATOM 341 CA LYS A 22 -9.391 1.061 0.550 1.00 0.00 C ATOM 342 C LYS A 22 -9.083 1.875 -0.724 1.00 0.00 C ATOM 343 O LYS A 22 -9.976 2.489 -1.284 1.00 0.00 O ATOM 344 CB LYS A 22 -9.130 1.853 1.865 1.00 0.00 C ATOM 345 CG LYS A 22 -9.687 3.277 1.929 1.00 0.00 C ATOM 346 CD LYS A 22 -8.697 4.286 1.362 1.00 0.00 C ATOM 347 CE LYS A 22 -9.257 5.685 1.330 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.367 5.832 0.371 1.00 0.00 N ATOM 0 H LYS A 22 -7.965 -0.234 1.319 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.459 0.857 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.551 1.285 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.053 1.901 2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.622 3.329 1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.918 3.533 2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.787 4.275 1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.416 3.987 0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.605 5.955 2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.462 6.384 1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.602 6.839 0.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.083 5.442 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.200 5.318 0.723 1.00 0.00 H new ATOM 362 N CYS A 23 -7.850 1.872 -1.188 1.00 0.00 N ATOM 363 CA CYS A 23 -7.507 2.714 -2.349 1.00 0.00 C ATOM 364 C CYS A 23 -7.492 1.938 -3.677 1.00 0.00 C ATOM 365 O CYS A 23 -7.650 2.527 -4.749 1.00 0.00 O ATOM 366 CB CYS A 23 -6.148 3.409 -2.149 1.00 0.00 C ATOM 367 SG CYS A 23 -6.002 4.424 -0.632 1.00 0.00 S ATOM 0 H CYS A 23 -7.082 1.321 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.298 3.462 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.368 2.647 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.954 4.046 -3.012 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.826 4.251 -0.105 1.00 0.00 H new ATOM 372 N GLY A 24 -7.312 0.626 -3.613 1.00 0.00 N ATOM 373 CA GLY A 24 -7.167 -0.174 -4.828 1.00 0.00 C ATOM 374 C GLY A 24 -5.787 0.038 -5.418 1.00 0.00 C ATOM 375 O GLY A 24 -5.554 -0.146 -6.606 1.00 0.00 O ATOM 0 H GLY A 24 -7.263 0.094 -2.744 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.317 -1.229 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.930 0.107 -5.553 1.00 0.00 H new ATOM 379 N LYS A 25 -4.877 0.405 -4.555 1.00 0.00 N ATOM 380 CA LYS A 25 -3.533 0.786 -4.924 1.00 0.00 C ATOM 381 C LYS A 25 -2.552 -0.337 -4.613 1.00 0.00 C ATOM 382 O LYS A 25 -2.354 -0.652 -3.436 1.00 0.00 O ATOM 383 CB LYS A 25 -3.166 2.050 -4.115 1.00 0.00 C ATOM 384 CG LYS A 25 -1.745 2.568 -4.280 1.00 0.00 C ATOM 385 CD LYS A 25 -1.445 2.929 -5.710 1.00 0.00 C ATOM 386 CE LYS A 25 -0.084 3.576 -5.833 1.00 0.00 C ATOM 387 NZ LYS A 25 0.218 3.969 -7.217 1.00 0.00 N ATOM 0 H LYS A 25 -5.051 0.449 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.480 0.985 -5.994 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.855 2.847 -4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.333 1.840 -3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.601 3.443 -3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.040 1.809 -3.941 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.483 2.033 -6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.210 3.609 -6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.041 4.455 -5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.680 2.884 -5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.160 4.408 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.203 3.127 -7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.495 4.650 -7.548 1.00 0.00 H new ATOM 401 N PRO A 26 -1.964 -0.989 -5.638 1.00 0.00 N ATOM 402 CA PRO A 26 -0.940 -1.995 -5.418 1.00 0.00 C ATOM 403 C PRO A 26 0.357 -1.339 -4.987 1.00 0.00 C ATOM 404 O PRO A 26 0.908 -0.460 -5.678 1.00 0.00 O ATOM 405 CB PRO A 26 -0.776 -2.697 -6.760 1.00 0.00 C ATOM 406 CG PRO A 26 -1.273 -1.719 -7.780 1.00 0.00 C ATOM 407 CD PRO A 26 -2.257 -0.802 -7.079 1.00 0.00 C ATOM 0 HA PRO A 26 -1.212 -2.696 -4.629 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.266 -2.960 -6.942 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.349 -3.624 -6.792 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.446 -1.147 -8.200 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.754 -2.238 -8.609 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.120 0.236 -7.382 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.287 -1.069 -7.314 1.00 0.00 H new ATOM 415 N LEU A 27 0.810 -1.717 -3.854 1.00 0.00 N ATOM 416 CA LEU A 27 1.974 -1.154 -3.276 1.00 0.00 C ATOM 417 C LEU A 27 2.951 -2.240 -2.928 1.00 0.00 C ATOM 418 O LEU A 27 2.547 -3.379 -2.649 1.00 0.00 O ATOM 419 CB LEU A 27 1.559 -0.294 -2.071 1.00 0.00 C ATOM 420 CG LEU A 27 0.604 -0.957 -1.058 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.323 -1.849 -0.063 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.258 0.069 -0.373 1.00 0.00 C ATOM 0 H LEU A 27 0.374 -2.444 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 27 2.487 -0.501 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.461 0.012 -1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.085 0.614 -2.445 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.050 -1.616 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.598 -2.287 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.843 -2.644 -0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.045 -1.258 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.921 -0.427 0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.375 0.779 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.853 0.599 -1.117 1.00 0.00 H new ATOM 434 N ALA A 28 4.221 -1.917 -2.998 1.00 0.00 N ATOM 435 CA ALA A 28 5.265 -2.856 -2.674 1.00 0.00 C ATOM 436 C ALA A 28 5.224 -3.173 -1.210 1.00 0.00 C ATOM 437 O ALA A 28 4.826 -2.329 -0.399 1.00 0.00 O ATOM 438 CB ALA A 28 6.627 -2.287 -3.031 1.00 0.00 C ATOM 0 H ALA A 28 4.558 -0.997 -3.281 1.00 0.00 H new ATOM 0 HA ALA A 28 5.103 -3.766 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.401 -3.011 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.664 -2.074 -4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.795 -1.367 -2.472 1.00 0.00 H new ATOM 444 N LEU A 29 5.636 -4.375 -0.872 1.00 0.00 N ATOM 445 CA LEU A 29 5.705 -4.832 0.523 1.00 0.00 C ATOM 446 C LEU A 29 6.506 -3.845 1.410 1.00 0.00 C ATOM 447 O LEU A 29 6.207 -3.662 2.584 1.00 0.00 O ATOM 448 CB LEU A 29 6.316 -6.263 0.622 1.00 0.00 C ATOM 449 CG LEU A 29 7.840 -6.440 0.362 1.00 0.00 C ATOM 450 CD1 LEU A 29 8.248 -7.883 0.570 1.00 0.00 C ATOM 451 CD2 LEU A 29 8.252 -5.986 -1.028 1.00 0.00 C ATOM 0 H LEU A 29 5.937 -5.075 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 29 4.681 -4.868 0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.104 -6.646 1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.783 -6.900 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 29 8.356 -5.804 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.317 -7.989 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.027 -8.179 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.695 -8.521 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.325 -6.132 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.715 -6.570 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.012 -4.930 -1.152 1.00 0.00 H new ATOM 463 N THR A 30 7.492 -3.212 0.826 1.00 0.00 N ATOM 464 CA THR A 30 8.342 -2.277 1.519 1.00 0.00 C ATOM 465 C THR A 30 7.629 -0.908 1.712 1.00 0.00 C ATOM 466 O THR A 30 7.945 -0.152 2.625 1.00 0.00 O ATOM 467 CB THR A 30 9.619 -2.080 0.677 1.00 0.00 C ATOM 468 OG1 THR A 30 10.071 -3.372 0.220 1.00 0.00 O ATOM 469 CG2 THR A 30 10.723 -1.434 1.501 1.00 0.00 C ATOM 0 H THR A 30 7.730 -3.333 -0.158 1.00 0.00 H new ATOM 0 HA THR A 30 8.583 -2.670 2.507 1.00 0.00 H new ATOM 0 HB THR A 30 9.389 -1.427 -0.165 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.882 -3.263 -0.319 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.612 -1.307 0.883 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.388 -0.461 1.859 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.962 -2.071 2.353 1.00 0.00 H new ATOM 477 N ALA A 31 6.626 -0.640 0.893 1.00 0.00 N ATOM 478 CA ALA A 31 5.979 0.665 0.879 1.00 0.00 C ATOM 479 C ALA A 31 4.656 0.664 1.630 1.00 0.00 C ATOM 480 O ALA A 31 3.961 1.691 1.664 1.00 0.00 O ATOM 481 CB ALA A 31 5.748 1.104 -0.560 1.00 0.00 C ATOM 0 H ALA A 31 6.240 -1.309 0.227 1.00 0.00 H new ATOM 0 HA ALA A 31 6.643 1.364 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.264 2.081 -0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.704 1.168 -1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.110 0.378 -1.064 1.00 0.00 H new ATOM 487 N ILE A 32 4.307 -0.469 2.238 1.00 0.00 N ATOM 488 CA ILE A 32 3.024 -0.603 2.927 1.00 0.00 C ATOM 489 C ILE A 32 2.858 0.433 4.030 1.00 0.00 C ATOM 490 O ILE A 32 1.869 1.153 4.040 1.00 0.00 O ATOM 491 CB ILE A 32 2.730 -2.091 3.423 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.303 -2.266 4.065 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.818 -2.606 4.366 1.00 0.00 C ATOM 494 CD1 ILE A 32 1.137 -1.792 5.508 1.00 0.00 C ATOM 0 H ILE A 32 4.892 -1.304 2.268 1.00 0.00 H new ATOM 0 HA ILE A 32 2.255 -0.392 2.184 1.00 0.00 H new ATOM 0 HB ILE A 32 2.743 -2.703 2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.583 -1.730 3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.037 -3.322 4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.577 -3.622 4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.778 -2.603 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.875 -1.961 5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.111 -1.967 5.833 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.821 -2.343 6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.360 -0.727 5.569 1.00 0.00 H new ATOM 506 N VAL A 33 3.842 0.552 4.898 1.00 0.00 N ATOM 507 CA VAL A 33 3.754 1.465 6.026 1.00 0.00 C ATOM 508 C VAL A 33 3.702 2.920 5.582 1.00 0.00 C ATOM 509 O VAL A 33 2.898 3.693 6.100 1.00 0.00 O ATOM 510 CB VAL A 33 4.874 1.238 7.073 1.00 0.00 C ATOM 511 CG1 VAL A 33 4.708 -0.124 7.723 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.249 1.343 6.440 1.00 0.00 C ATOM 0 H VAL A 33 4.715 0.028 4.846 1.00 0.00 H new ATOM 0 HA VAL A 33 2.810 1.236 6.520 1.00 0.00 H new ATOM 0 HB VAL A 33 4.789 2.016 7.832 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.499 -0.276 8.457 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.738 -0.175 8.218 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.767 -0.901 6.961 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.013 1.179 7.200 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.348 0.590 5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.375 2.335 6.007 1.00 0.00 H new ATOM 522 N ASP A 34 4.511 3.268 4.577 1.00 0.00 N ATOM 523 CA ASP A 34 4.545 4.627 4.037 1.00 0.00 C ATOM 524 C ASP A 34 3.173 5.004 3.534 1.00 0.00 C ATOM 525 O ASP A 34 2.566 5.981 3.992 1.00 0.00 O ATOM 526 CB ASP A 34 5.550 4.759 2.877 1.00 0.00 C ATOM 527 CG ASP A 34 7.000 4.567 3.269 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.635 5.526 3.759 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.554 3.477 3.039 1.00 0.00 O ATOM 0 H ASP A 34 5.154 2.622 4.120 1.00 0.00 H new ATOM 0 HA ASP A 34 4.859 5.293 4.841 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.296 4.028 2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.437 5.746 2.427 1.00 0.00 H new ATOM 534 N HIS A 35 2.656 4.191 2.632 1.00 0.00 N ATOM 535 CA HIS A 35 1.352 4.431 2.067 1.00 0.00 C ATOM 536 C HIS A 35 0.279 4.421 3.143 1.00 0.00 C ATOM 537 O HIS A 35 -0.543 5.317 3.197 1.00 0.00 O ATOM 538 CB HIS A 35 1.008 3.416 0.943 1.00 0.00 C ATOM 539 CG HIS A 35 -0.426 3.518 0.456 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.807 4.158 -0.688 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.559 3.095 1.036 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.121 4.136 -0.803 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.608 3.491 0.270 1.00 0.00 N ATOM 0 H HIS A 35 3.125 3.358 2.277 1.00 0.00 H new ATOM 0 HA HIS A 35 1.379 5.423 1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.682 3.575 0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.189 2.405 1.309 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.169 4.590 -1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.626 2.534 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.699 4.559 -1.611 1.00 0.00 H new ATOM 551 N LEU A 36 0.296 3.415 3.989 1.00 0.00 N ATOM 552 CA LEU A 36 -0.748 3.235 4.976 1.00 0.00 C ATOM 553 C LEU A 36 -0.781 4.418 5.944 1.00 0.00 C ATOM 554 O LEU A 36 -1.828 4.750 6.501 1.00 0.00 O ATOM 555 CB LEU A 36 -0.547 1.927 5.735 1.00 0.00 C ATOM 556 CG LEU A 36 -1.769 1.391 6.465 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.812 0.882 5.478 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.385 0.323 7.465 1.00 0.00 C ATOM 0 H LEU A 36 1.027 2.704 4.014 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.706 3.188 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.206 1.168 5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.253 2.069 6.461 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.215 2.214 7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.676 0.504 6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.124 1.697 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.383 0.080 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.280 -0.040 7.971 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.900 -0.504 6.946 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.698 0.743 8.200 1.00 0.00 H new ATOM 570 N GLU A 37 0.355 5.057 6.118 1.00 0.00 N ATOM 571 CA GLU A 37 0.444 6.220 6.948 1.00 0.00 C ATOM 572 C GLU A 37 0.067 7.506 6.191 1.00 0.00 C ATOM 573 O GLU A 37 -0.574 8.392 6.767 1.00 0.00 O ATOM 574 CB GLU A 37 1.840 6.344 7.565 1.00 0.00 C ATOM 575 CG GLU A 37 2.008 7.563 8.451 1.00 0.00 C ATOM 576 CD GLU A 37 3.324 7.603 9.159 1.00 0.00 C ATOM 577 OE1 GLU A 37 3.456 6.964 10.224 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.245 8.302 8.695 1.00 0.00 O ATOM 0 H GLU A 37 1.236 4.780 5.686 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.282 6.095 7.751 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.050 5.449 8.150 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.579 6.382 6.765 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.903 8.462 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.206 7.581 9.189 1.00 0.00 H new ATOM 585 N ASN A 38 0.379 7.603 4.899 1.00 0.00 N ATOM 586 CA ASN A 38 0.182 8.857 4.217 1.00 0.00 C ATOM 587 C ASN A 38 -1.027 8.827 3.368 1.00 0.00 C ATOM 588 O ASN A 38 -1.312 9.778 2.642 1.00 0.00 O ATOM 589 CB ASN A 38 1.433 9.345 3.430 1.00 0.00 C ATOM 590 CG ASN A 38 1.922 8.422 2.303 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.155 7.675 1.672 1.00 0.00 O ATOM 592 ND2 ASN A 38 3.209 8.473 2.031 1.00 0.00 N ATOM 0 H ASN A 38 0.757 6.847 4.328 1.00 0.00 H new ATOM 0 HA ASN A 38 0.025 9.600 4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.210 10.322 3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.250 9.486 4.137 1.00 0.00 H new ATOM 0 HD21 ASN A 38 3.597 7.891 1.288 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.818 9.094 2.563 1.00 0.00 H new ATOM 599 N HIS A 39 -1.757 7.748 3.437 1.00 0.00 N ATOM 600 CA HIS A 39 -2.945 7.703 2.680 1.00 0.00 C ATOM 601 C HIS A 39 -4.069 8.420 3.442 1.00 0.00 C ATOM 602 O HIS A 39 -3.965 8.605 4.656 1.00 0.00 O ATOM 603 CB HIS A 39 -3.345 6.276 2.211 1.00 0.00 C ATOM 604 CG HIS A 39 -4.042 5.348 3.210 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.684 4.166 2.813 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.212 5.427 4.548 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.229 3.599 3.900 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.936 4.350 4.940 1.00 0.00 N ATOM 0 H HIS A 39 -1.548 6.920 3.995 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.759 8.237 1.748 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.999 6.383 1.345 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.440 5.774 1.867 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.837 6.210 5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.807 2.687 3.918 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.213 4.151 5.901 1.00 0.00 H new