USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 268 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 38 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.182 K(o=-0.18,f=-1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 94:sc= 1.07 USER MOD Single : A 32 THR OG1 : rot 77:sc= 0.814 USER MOD Single : A 42 THR OG1 : rot -35:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -4.418 18.450 -1.844 1.00 0.00 N ATOM 212 CA LEU A 16 -3.102 17.828 -1.803 1.00 0.00 C ATOM 213 C LEU A 16 -3.146 16.529 -1.008 1.00 0.00 C ATOM 214 O LEU A 16 -2.535 15.532 -1.394 1.00 0.00 O ATOM 215 CB LEU A 16 -2.091 18.786 -1.169 1.00 0.00 C ATOM 216 CG LEU A 16 -0.671 18.304 -1.475 1.00 0.00 C ATOM 217 CD1 LEU A 16 -0.219 18.839 -2.838 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.282 18.811 -0.389 1.00 0.00 C ATOM 0 HA LEU A 16 -2.796 17.602 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.236 19.794 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.246 18.834 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.660 17.214 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.793 18.491 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.895 18.478 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.232 19.929 -2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.294 18.469 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.264 19.901 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.033 18.425 0.580 1.00 0.00 H new ATOM 230 N ILE A 17 -3.872 16.550 0.105 1.00 0.00 N ATOM 231 CA ILE A 17 -3.988 15.367 0.949 1.00 0.00 C ATOM 232 C ILE A 17 -4.667 14.232 0.186 1.00 0.00 C ATOM 233 O ILE A 17 -4.278 13.071 0.308 1.00 0.00 O ATOM 234 CB ILE A 17 -4.800 15.700 2.204 1.00 0.00 C ATOM 235 CG1 ILE A 17 -4.549 14.630 3.270 1.00 0.00 C ATOM 236 CG2 ILE A 17 -6.292 15.736 1.861 1.00 0.00 C ATOM 237 CD1 ILE A 17 -5.314 14.993 4.545 1.00 0.00 C ATOM 0 H ILE A 17 -4.384 17.365 0.441 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.987 15.048 1.239 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.494 16.675 2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.871 13.655 2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.482 14.555 3.482 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.866 15.973 2.757 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.473 16.497 1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.601 14.763 1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.136 14.232 5.305 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.971 15.960 4.912 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.381 15.046 4.327 1.00 0.00 H new ATOM 249 N LEU A 18 -5.686 14.575 -0.593 1.00 0.00 N ATOM 250 CA LEU A 18 -6.417 13.579 -1.366 1.00 0.00 C ATOM 251 C LEU A 18 -5.490 12.868 -2.341 1.00 0.00 C ATOM 252 O LEU A 18 -5.575 11.654 -2.517 1.00 0.00 O ATOM 253 CB LEU A 18 -7.557 14.251 -2.138 1.00 0.00 C ATOM 254 CG LEU A 18 -8.788 14.368 -1.237 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.625 15.574 -1.669 1.00 0.00 C ATOM 256 CD2 LEU A 18 -9.634 13.096 -1.355 1.00 0.00 C ATOM 0 H LEU A 18 -6.024 15.531 -0.706 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.829 12.843 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.247 15.239 -2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.799 13.670 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.467 14.497 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.502 15.657 -1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.027 16.481 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.944 15.444 -2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.510 13.181 -0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.953 12.966 -2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.041 12.235 -1.047 1.00 0.00 H new ATOM 268 N THR A 19 -4.607 13.632 -2.968 1.00 0.00 N ATOM 269 CA THR A 19 -3.665 13.065 -3.927 1.00 0.00 C ATOM 270 C THR A 19 -2.698 12.119 -3.229 1.00 0.00 C ATOM 271 O THR A 19 -2.458 11.005 -3.698 1.00 0.00 O ATOM 272 CB THR A 19 -2.882 14.186 -4.619 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.794 15.112 -5.193 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.998 13.592 -5.717 1.00 0.00 C ATOM 0 H THR A 19 -4.522 14.639 -2.833 1.00 0.00 H new ATOM 0 HA THR A 19 -4.228 12.505 -4.674 1.00 0.00 H new ATOM 0 HB THR A 19 -2.255 14.696 -3.888 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.296 15.831 -5.635 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.442 14.391 -6.208 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.299 12.881 -5.277 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.622 13.081 -6.450 1.00 0.00 H new ATOM 282 N LEU A 20 -2.147 12.565 -2.108 1.00 0.00 N ATOM 283 CA LEU A 20 -1.206 11.747 -1.355 1.00 0.00 C ATOM 284 C LEU A 20 -1.867 10.455 -0.893 1.00 0.00 C ATOM 285 O LEU A 20 -1.267 9.380 -0.955 1.00 0.00 O ATOM 286 CB LEU A 20 -0.695 12.523 -0.138 1.00 0.00 C ATOM 287 CG LEU A 20 0.539 13.339 -0.531 1.00 0.00 C ATOM 288 CD1 LEU A 20 0.737 14.480 0.470 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.779 12.438 -0.525 1.00 0.00 C ATOM 0 H LEU A 20 -2.334 13.482 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.368 11.500 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.476 13.184 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.446 11.833 0.668 1.00 0.00 H new ATOM 0 HG LEU A 20 0.395 13.749 -1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.616 15.061 0.190 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.141 15.125 0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.878 14.067 1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.655 13.023 -0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.923 12.024 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.642 11.625 -1.238 1.00 0.00 H new ATOM 301 N SER A 21 -3.109 10.568 -0.431 1.00 0.00 N ATOM 302 CA SER A 21 -3.844 9.402 0.040 1.00 0.00 C ATOM 303 C SER A 21 -4.156 8.469 -1.122 1.00 0.00 C ATOM 304 O SER A 21 -3.906 7.271 -1.046 1.00 0.00 O ATOM 305 CB SER A 21 -5.146 9.836 0.710 1.00 0.00 C ATOM 306 OG SER A 21 -5.042 9.633 2.112 1.00 0.00 O ATOM 0 H SER A 21 -3.623 11.447 -0.373 1.00 0.00 H new ATOM 0 HA SER A 21 -3.225 8.874 0.765 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.346 10.886 0.497 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.983 9.264 0.309 1.00 0.00 H new ATOM 0 HG SER A 21 -5.875 9.912 2.546 1.00 0.00 H new ATOM 312 N LEU A 22 -4.709 9.027 -2.191 1.00 0.00 N ATOM 313 CA LEU A 22 -5.053 8.228 -3.365 1.00 0.00 C ATOM 314 C LEU A 22 -3.856 7.405 -3.829 1.00 0.00 C ATOM 315 O LEU A 22 -4.007 6.252 -4.241 1.00 0.00 O ATOM 316 CB LEU A 22 -5.513 9.140 -4.499 1.00 0.00 C ATOM 317 CG LEU A 22 -7.042 9.199 -4.518 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.495 10.383 -5.375 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.605 7.901 -5.108 1.00 0.00 C ATOM 0 H LEU A 22 -4.928 10.020 -2.272 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.860 7.549 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.101 10.140 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.141 8.767 -5.453 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.409 9.321 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.584 10.426 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.101 11.308 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.123 10.259 -6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.694 7.949 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.237 7.774 -6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.285 7.056 -4.499 1.00 0.00 H new ATOM 331 N ILE A 23 -2.671 8.001 -3.765 1.00 0.00 N ATOM 332 CA ILE A 23 -1.459 7.313 -4.187 1.00 0.00 C ATOM 333 C ILE A 23 -1.199 6.091 -3.312 1.00 0.00 C ATOM 334 O ILE A 23 -1.161 4.960 -3.801 1.00 0.00 O ATOM 335 CB ILE A 23 -0.265 8.269 -4.106 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.156 9.058 -5.415 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.025 7.471 -3.887 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.840 10.207 -5.241 1.00 0.00 C ATOM 0 H ILE A 23 -2.525 8.952 -3.427 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.591 6.981 -5.217 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.410 8.956 -3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.169 8.401 -6.221 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.133 9.450 -5.697 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.871 8.156 -3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.951 6.908 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.172 6.781 -4.718 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.916 10.767 -6.173 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.496 10.870 -4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.818 9.804 -4.979 1.00 0.00 H new ATOM 350 N LEU A 24 -1.006 6.324 -2.018 1.00 0.00 N ATOM 351 CA LEU A 24 -0.739 5.233 -1.090 1.00 0.00 C ATOM 352 C LEU A 24 -1.883 4.232 -1.095 1.00 0.00 C ATOM 353 O LEU A 24 -1.671 3.038 -0.896 1.00 0.00 O ATOM 354 CB LEU A 24 -0.548 5.794 0.324 1.00 0.00 C ATOM 355 CG LEU A 24 0.939 6.032 0.589 1.00 0.00 C ATOM 356 CD1 LEU A 24 1.104 6.983 1.778 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.626 4.702 0.905 1.00 0.00 C ATOM 0 H LEU A 24 -1.029 7.250 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 24 0.170 4.722 -1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.100 6.727 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.951 5.098 1.059 1.00 0.00 H new ATOM 0 HG LEU A 24 1.394 6.474 -0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.165 7.151 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.620 7.933 1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.645 6.542 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.686 4.875 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.169 4.257 1.789 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.514 4.025 0.058 1.00 0.00 H new ATOM 369 N VAL A 25 -3.087 4.728 -1.327 1.00 0.00 N ATOM 370 CA VAL A 25 -4.264 3.868 -1.355 1.00 0.00 C ATOM 371 C VAL A 25 -4.180 2.886 -2.517 1.00 0.00 C ATOM 372 O VAL A 25 -4.321 1.679 -2.331 1.00 0.00 O ATOM 373 CB VAL A 25 -5.531 4.714 -1.495 1.00 0.00 C ATOM 374 CG1 VAL A 25 -6.683 3.838 -1.992 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.899 5.315 -0.137 1.00 0.00 C ATOM 0 H VAL A 25 -3.277 5.715 -1.498 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.302 3.310 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.350 5.516 -2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.584 4.443 -2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.424 3.412 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.863 3.034 -1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.802 5.917 -0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.076 4.513 0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.081 5.943 0.216 1.00 0.00 H new ATOM 385 N LEU A 26 -3.950 3.414 -3.716 1.00 0.00 N ATOM 386 CA LEU A 26 -3.850 2.572 -4.902 1.00 0.00 C ATOM 387 C LEU A 26 -2.729 1.550 -4.745 1.00 0.00 C ATOM 388 O LEU A 26 -2.910 0.367 -5.035 1.00 0.00 O ATOM 389 CB LEU A 26 -3.580 3.437 -6.133 1.00 0.00 C ATOM 390 CG LEU A 26 -4.909 3.925 -6.718 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.696 5.262 -7.432 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.443 2.896 -7.719 1.00 0.00 C ATOM 0 H LEU A 26 -3.830 4.412 -3.891 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.794 2.042 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.956 4.288 -5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.031 2.864 -6.880 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.629 4.053 -5.910 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.643 5.607 -7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.321 5.998 -6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.972 5.133 -8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.388 3.247 -8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.721 2.764 -8.525 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.600 1.944 -7.213 1.00 0.00 H new ATOM 404 N ILE A 27 -1.572 2.015 -4.287 1.00 0.00 N ATOM 405 CA ILE A 27 -0.426 1.133 -4.098 1.00 0.00 C ATOM 406 C ILE A 27 -0.739 0.067 -3.054 1.00 0.00 C ATOM 407 O ILE A 27 -0.544 -1.126 -3.291 1.00 0.00 O ATOM 408 CB ILE A 27 0.791 1.943 -3.654 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.215 2.884 -4.785 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.943 0.995 -3.323 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.151 3.958 -4.230 1.00 0.00 C ATOM 0 H ILE A 27 -1.403 2.990 -4.041 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.208 0.644 -5.047 1.00 0.00 H new ATOM 0 HB ILE A 27 0.536 2.526 -2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.716 2.321 -5.572 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.337 3.348 -5.235 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.811 1.574 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.642 0.323 -2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.199 0.411 -4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.453 4.628 -5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.634 4.528 -3.458 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.034 3.485 -3.801 1.00 0.00 H new ATOM 423 N SER A 28 -1.226 0.506 -1.897 1.00 0.00 N ATOM 424 CA SER A 28 -1.561 -0.425 -0.825 1.00 0.00 C ATOM 425 C SER A 28 -2.539 -1.485 -1.321 1.00 0.00 C ATOM 426 O SER A 28 -2.383 -2.674 -1.035 1.00 0.00 O ATOM 427 CB SER A 28 -2.180 0.332 0.349 1.00 0.00 C ATOM 428 OG SER A 28 -1.263 1.315 0.809 1.00 0.00 O ATOM 0 H SER A 28 -1.396 1.488 -1.679 1.00 0.00 H new ATOM 0 HA SER A 28 -0.645 -0.917 -0.498 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.113 0.804 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.424 -0.360 1.155 1.00 0.00 H new ATOM 0 HG SER A 28 -1.451 2.170 0.368 1.00 0.00 H new ATOM 434 N LEU A 29 -3.549 -1.049 -2.061 1.00 0.00 N ATOM 435 CA LEU A 29 -4.550 -1.969 -2.589 1.00 0.00 C ATOM 436 C LEU A 29 -3.894 -3.037 -3.455 1.00 0.00 C ATOM 437 O LEU A 29 -4.172 -4.227 -3.306 1.00 0.00 O ATOM 438 CB LEU A 29 -5.585 -1.201 -3.418 1.00 0.00 C ATOM 439 CG LEU A 29 -6.920 -1.156 -2.671 1.00 0.00 C ATOM 440 CD1 LEU A 29 -6.758 -0.339 -1.388 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.979 -0.502 -3.560 1.00 0.00 C ATOM 0 H LEU A 29 -3.698 -0.071 -2.309 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.047 -2.454 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.231 -0.188 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.717 -1.682 -4.387 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.231 -2.170 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.708 -0.306 -0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.002 -0.803 -0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.448 0.675 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.930 -0.469 -3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.668 0.512 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.094 -1.082 -4.476 1.00 0.00 H new ATOM 453 N LEU A 30 -3.028 -2.606 -4.363 1.00 0.00 N ATOM 454 CA LEU A 30 -2.340 -3.535 -5.250 1.00 0.00 C ATOM 455 C LEU A 30 -1.487 -4.512 -4.446 1.00 0.00 C ATOM 456 O LEU A 30 -1.483 -5.714 -4.716 1.00 0.00 O ATOM 457 CB LEU A 30 -1.452 -2.765 -6.228 1.00 0.00 C ATOM 458 CG LEU A 30 -1.222 -3.606 -7.483 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.330 -3.321 -8.499 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.134 -3.250 -8.098 1.00 0.00 C ATOM 0 H LEU A 30 -2.786 -1.625 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.090 -4.097 -5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.922 -1.818 -6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.498 -2.526 -5.758 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.234 -4.663 -7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.166 -3.921 -9.394 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.297 -3.575 -8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.318 -2.264 -8.764 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.297 -3.851 -8.993 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.147 -2.193 -8.363 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.925 -3.453 -7.376 1.00 0.00 H new ATOM 472 N LEU A 31 -0.767 -3.990 -3.457 1.00 0.00 N ATOM 473 CA LEU A 31 0.086 -4.824 -2.622 1.00 0.00 C ATOM 474 C LEU A 31 -0.732 -5.927 -1.960 1.00 0.00 C ATOM 475 O LEU A 31 -0.283 -7.069 -1.859 1.00 0.00 O ATOM 476 CB LEU A 31 0.762 -3.967 -1.550 1.00 0.00 C ATOM 477 CG LEU A 31 1.585 -4.863 -0.625 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.950 -4.223 -0.372 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.847 -5.031 0.704 1.00 0.00 C ATOM 0 H LEU A 31 -0.758 -2.999 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 31 0.849 -5.283 -3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.405 -3.221 -2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.011 -3.425 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 31 1.725 -5.838 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.535 -4.863 0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.476 -4.101 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.814 -3.248 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.431 -5.670 1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.709 -4.055 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.126 -5.488 0.525 1.00 0.00 H new ATOM 491 N THR A 32 -1.935 -5.577 -1.514 1.00 0.00 N ATOM 492 CA THR A 32 -2.810 -6.545 -0.864 1.00 0.00 C ATOM 493 C THR A 32 -3.317 -7.569 -1.874 1.00 0.00 C ATOM 494 O THR A 32 -3.315 -8.770 -1.609 1.00 0.00 O ATOM 495 CB THR A 32 -4.000 -5.828 -0.223 1.00 0.00 C ATOM 496 OG1 THR A 32 -3.587 -4.548 0.238 1.00 0.00 O ATOM 497 CG2 THR A 32 -4.519 -6.653 0.957 1.00 0.00 C ATOM 0 H THR A 32 -2.323 -4.637 -1.590 1.00 0.00 H new ATOM 0 HA THR A 32 -2.239 -7.061 -0.092 1.00 0.00 H new ATOM 0 HB THR A 32 -4.795 -5.711 -0.960 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.511 -3.935 -0.523 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.367 -6.142 1.413 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.834 -7.635 0.604 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.726 -6.771 1.695 1.00 0.00 H new ATOM 505 N VAL A 33 -3.746 -7.085 -3.034 1.00 0.00 N ATOM 506 CA VAL A 33 -4.251 -7.970 -4.077 1.00 0.00 C ATOM 507 C VAL A 33 -3.208 -9.022 -4.438 1.00 0.00 C ATOM 508 O VAL A 33 -3.526 -10.203 -4.580 1.00 0.00 O ATOM 509 CB VAL A 33 -4.611 -7.158 -5.322 1.00 0.00 C ATOM 510 CG1 VAL A 33 -4.997 -8.107 -6.458 1.00 0.00 C ATOM 511 CG2 VAL A 33 -5.792 -6.238 -5.005 1.00 0.00 C ATOM 0 H VAL A 33 -3.755 -6.094 -3.275 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.142 -8.472 -3.701 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.752 -6.559 -5.625 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.253 -7.528 -7.345 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.157 -8.764 -6.684 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.856 -8.706 -6.155 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.050 -5.658 -5.891 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.650 -6.838 -4.702 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.519 -5.561 -4.196 1.00 0.00 H new ATOM 521 N LEU A 34 -1.962 -8.591 -4.590 1.00 0.00 N ATOM 522 CA LEU A 34 -0.891 -9.512 -4.943 1.00 0.00 C ATOM 523 C LEU A 34 -0.756 -10.610 -3.896 1.00 0.00 C ATOM 524 O LEU A 34 -0.746 -11.793 -4.229 1.00 0.00 O ATOM 525 CB LEU A 34 0.426 -8.749 -5.041 1.00 0.00 C ATOM 526 CG LEU A 34 0.430 -7.877 -6.307 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.366 -6.680 -6.110 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.922 -8.705 -7.501 1.00 0.00 C ATOM 0 H LEU A 34 -1.671 -7.620 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.131 -9.969 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.562 -8.125 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.261 -9.449 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.583 -7.522 -6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.365 -6.065 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.022 -6.085 -5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.377 -7.037 -5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.924 -8.085 -8.398 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.933 -9.062 -7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.259 -9.557 -7.651 1.00 0.00 H new ATOM 540 N ALA A 35 -0.655 -10.210 -2.634 1.00 0.00 N ATOM 541 CA ALA A 35 -0.525 -11.174 -1.550 1.00 0.00 C ATOM 542 C ALA A 35 -1.740 -12.088 -1.515 1.00 0.00 C ATOM 543 O ALA A 35 -1.641 -13.264 -1.158 1.00 0.00 O ATOM 544 CB ALA A 35 -0.395 -10.441 -0.213 1.00 0.00 C ATOM 0 H ALA A 35 -0.661 -9.234 -2.338 1.00 0.00 H new ATOM 0 HA ALA A 35 0.369 -11.775 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.298 -11.169 0.593 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.488 -9.802 -0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.282 -9.830 -0.045 1.00 0.00 H new ATOM 550 N LEU A 36 -2.890 -11.539 -1.883 1.00 0.00 N ATOM 551 CA LEU A 36 -4.127 -12.320 -1.880 1.00 0.00 C ATOM 552 C LEU A 36 -4.110 -13.357 -2.999 1.00 0.00 C ATOM 553 O LEU A 36 -4.504 -14.508 -2.801 1.00 0.00 O ATOM 554 CB LEU A 36 -5.337 -11.398 -2.056 1.00 0.00 C ATOM 555 CG LEU A 36 -6.576 -12.026 -1.405 1.00 0.00 C ATOM 556 CD1 LEU A 36 -6.784 -11.421 -0.016 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.803 -11.743 -2.272 1.00 0.00 C ATOM 0 H LEU A 36 -2.996 -10.570 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.202 -12.834 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.133 -10.427 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.522 -11.225 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.434 -13.103 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.664 -11.867 0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.909 -11.620 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.927 -10.344 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.685 -12.188 -1.811 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.945 -10.666 -2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.655 -12.173 -3.263 1.00 0.00 H new ATOM 569 N LEU A 37 -3.659 -12.940 -4.174 1.00 0.00 N ATOM 570 CA LEU A 37 -3.597 -13.837 -5.319 1.00 0.00 C ATOM 571 C LEU A 37 -2.551 -14.924 -5.093 1.00 0.00 C ATOM 572 O LEU A 37 -2.774 -16.091 -5.414 1.00 0.00 O ATOM 573 CB LEU A 37 -3.250 -13.048 -6.583 1.00 0.00 C ATOM 574 CG LEU A 37 -4.351 -13.244 -7.629 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.026 -12.421 -8.877 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.443 -14.725 -8.007 1.00 0.00 C ATOM 0 H LEU A 37 -3.332 -11.992 -4.359 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.573 -14.307 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.144 -11.989 -6.346 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.292 -13.383 -6.981 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.304 -12.915 -7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.811 -12.562 -9.620 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.963 -11.366 -8.611 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.072 -12.748 -9.290 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.227 -14.862 -8.752 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.489 -15.055 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.678 -15.313 -7.120 1.00 0.00 H new ATOM 588 N SER A 38 -1.409 -14.530 -4.539 1.00 0.00 N ATOM 589 CA SER A 38 -0.333 -15.480 -4.274 1.00 0.00 C ATOM 590 C SER A 38 -0.819 -16.599 -3.359 1.00 0.00 C ATOM 591 O SER A 38 -0.569 -17.776 -3.618 1.00 0.00 O ATOM 592 CB SER A 38 0.847 -14.762 -3.620 1.00 0.00 C ATOM 593 OG SER A 38 1.302 -15.524 -2.510 1.00 0.00 O ATOM 0 H SER A 38 -1.205 -13.568 -4.267 1.00 0.00 H new ATOM 0 HA SER A 38 -0.015 -15.913 -5.222 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.654 -14.631 -4.341 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.547 -13.766 -3.294 1.00 0.00 H new ATOM 0 HG SER A 38 2.060 -15.068 -2.089 1.00 0.00 H new ATOM 599 N HIS A 39 -1.516 -16.225 -2.291 1.00 0.00 N ATOM 600 CA HIS A 39 -2.033 -17.206 -1.344 1.00 0.00 C ATOM 601 C HIS A 39 -2.995 -18.165 -2.039 1.00 0.00 C ATOM 602 O HIS A 39 -2.941 -19.376 -1.823 1.00 0.00 O ATOM 603 CB HIS A 39 -2.755 -16.496 -0.198 1.00 0.00 C ATOM 604 CG HIS A 39 -1.740 -15.924 0.754 1.00 0.00 C ATOM 605 ND1 HIS A 39 -0.460 -15.576 0.349 1.00 0.00 N ATOM 606 CD2 HIS A 39 -1.801 -15.633 2.094 1.00 0.00 C ATOM 607 CE1 HIS A 39 0.190 -15.099 1.426 1.00 0.00 C ATOM 608 NE2 HIS A 39 -0.581 -15.112 2.516 1.00 0.00 N ATOM 0 H HIS A 39 -1.735 -15.256 -2.060 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.194 -17.776 -0.945 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.390 -15.702 -0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.407 -17.196 0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.664 -15.785 2.725 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.211 -14.748 1.411 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.330 -14.806 3.456 1.00 0.00 H new ATOM 616 N ARG A 40 -3.873 -17.615 -2.871 1.00 0.00 N ATOM 617 CA ARG A 40 -4.841 -18.432 -3.592 1.00 0.00 C ATOM 618 C ARG A 40 -4.130 -19.409 -4.522 1.00 0.00 C ATOM 619 O ARG A 40 -4.475 -20.588 -4.583 1.00 0.00 O ATOM 620 CB ARG A 40 -5.771 -17.536 -4.409 1.00 0.00 C ATOM 621 CG ARG A 40 -6.752 -16.825 -3.473 1.00 0.00 C ATOM 622 CD ARG A 40 -7.639 -15.873 -4.279 1.00 0.00 C ATOM 623 NE ARG A 40 -8.976 -16.435 -4.428 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.802 -16.533 -3.392 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.419 -16.122 -2.213 1.00 0.00 N ATOM 626 NH2 ARG A 40 -10.994 -17.037 -3.552 1.00 0.00 N ATOM 0 H ARG A 40 -3.934 -16.615 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.424 -18.998 -2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.189 -16.803 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.317 -18.132 -5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.368 -17.558 -2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.205 -16.270 -2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.697 -14.907 -3.778 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.199 -15.698 -5.261 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.283 -16.759 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.487 -15.727 -2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.052 -16.196 -1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.293 -17.357 -4.473 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.627 -17.112 -2.756 1.00 0.00 H new ATOM 640 N ARG A 41 -3.138 -18.908 -5.252 1.00 0.00 N ATOM 641 CA ARG A 41 -2.390 -19.746 -6.179 1.00 0.00 C ATOM 642 C ARG A 41 -1.708 -20.894 -5.440 1.00 0.00 C ATOM 643 O ARG A 41 -1.770 -22.047 -5.867 1.00 0.00 O ATOM 644 CB ARG A 41 -1.334 -18.911 -6.906 1.00 0.00 C ATOM 645 CG ARG A 41 -1.261 -19.336 -8.377 1.00 0.00 C ATOM 646 CD ARG A 41 -2.375 -18.647 -9.171 1.00 0.00 C ATOM 647 NE ARG A 41 -2.984 -19.585 -10.103 1.00 0.00 N ATOM 648 CZ ARG A 41 -2.327 -20.014 -11.174 1.00 0.00 C ATOM 649 NH1 ARG A 41 -1.111 -19.599 -11.406 1.00 0.00 N ATOM 650 NH2 ARG A 41 -2.897 -20.854 -11.996 1.00 0.00 N ATOM 0 H ARG A 41 -2.836 -17.934 -5.220 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.090 -20.160 -6.904 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.582 -17.852 -6.835 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.362 -19.043 -6.431 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.289 -19.073 -8.793 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.360 -20.418 -8.458 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.131 -18.259 -8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.969 -17.794 -9.715 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.932 -19.919 -9.930 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.664 -18.944 -10.764 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.608 -19.930 -12.229 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.846 -21.180 -11.815 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.393 -21.184 -12.819 1.00 0.00 H new ATOM 664 N THR A 42 -1.056 -20.569 -4.330 1.00 0.00 N ATOM 665 CA THR A 42 -0.366 -21.581 -3.540 1.00 0.00 C ATOM 666 C THR A 42 -1.351 -22.635 -3.044 1.00 0.00 C ATOM 667 O THR A 42 -1.098 -23.836 -3.150 1.00 0.00 O ATOM 668 CB THR A 42 0.331 -20.926 -2.346 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.633 -20.244 -1.555 1.00 0.00 O ATOM 670 CG2 THR A 42 1.380 -19.930 -2.848 1.00 0.00 C ATOM 0 H THR A 42 -0.991 -19.621 -3.959 1.00 0.00 H new ATOM 0 HA THR A 42 0.378 -22.065 -4.172 1.00 0.00 H new ATOM 0 HB THR A 42 0.820 -21.692 -1.744 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.327 -19.869 -2.136 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.876 -19.464 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.118 -20.454 -3.456 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.894 -19.162 -3.450 1.00 0.00 H new ATOM 678 N LEU A 43 -2.474 -22.177 -2.501 1.00 0.00 N ATOM 679 CA LEU A 43 -3.490 -23.089 -1.990 1.00 0.00 C ATOM 680 C LEU A 43 -4.019 -23.980 -3.108 1.00 0.00 C ATOM 681 O LEU A 43 -4.289 -25.161 -2.894 1.00 0.00 O ATOM 682 CB LEU A 43 -4.644 -22.294 -1.377 1.00 0.00 C ATOM 683 CG LEU A 43 -4.270 -21.865 0.044 1.00 0.00 C ATOM 684 CD1 LEU A 43 -5.071 -20.619 0.428 1.00 0.00 C ATOM 685 CD2 LEU A 43 -4.589 -22.996 1.027 1.00 0.00 C ATOM 0 H LEU A 43 -2.702 -21.188 -2.404 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.036 -23.718 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.861 -21.418 -1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.549 -22.901 -1.359 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.204 -21.642 0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.805 -20.313 1.440 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.843 -19.811 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.137 -20.844 0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.321 -22.686 2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.654 -23.223 0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.019 -23.885 0.757 1.00 0.00 H new