USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot -117:sc= 1.07 USER MOD Set 1.2: A 24 GLN : amide:sc= 0.468 K(o=1.5,f=-0.41) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0156 (180deg=-0.275) USER MOD Single : A 31 SER OG : rot -91:sc= -0.566 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 111:sc= 0.0666 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.346 USER MOD Single : A 40 GLN :FLIP amide:sc= -0.642 F(o=-1.4,f=-0.64) USER MOD Single : A 50 THR OG1 : rot -60:sc= 0.553 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 88:sc= 0.0811 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.759 0.583 4.740 1.00 0.00 N ATOM 286 CA THR A 21 -10.412 0.405 6.031 1.00 0.00 C ATOM 287 C THR A 21 -9.419 0.561 7.178 1.00 0.00 C ATOM 288 O THR A 21 -8.235 0.258 7.029 1.00 0.00 O ATOM 289 CB THR A 21 -11.086 -0.975 6.134 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.105 -2.011 6.007 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.149 -1.141 5.060 1.00 0.00 C ATOM 0 HA THR A 21 -11.174 1.180 6.108 1.00 0.00 H new ATOM 0 HB THR A 21 -11.566 -1.048 7.110 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.289 -2.539 5.202 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.611 -2.124 5.154 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.910 -0.370 5.179 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.690 -1.048 4.076 1.00 0.00 H new ATOM 299 N GLN A 22 -9.909 1.035 8.318 1.00 0.00 N ATOM 300 CA GLN A 22 -9.063 1.229 9.490 1.00 0.00 C ATOM 301 C GLN A 22 -8.222 -0.014 9.767 1.00 0.00 C ATOM 302 O GLN A 22 -7.009 0.076 9.957 1.00 0.00 O ATOM 303 CB GLN A 22 -9.918 1.564 10.713 1.00 0.00 C ATOM 304 CG GLN A 22 -10.726 2.841 10.559 1.00 0.00 C ATOM 305 CD GLN A 22 -9.914 4.086 10.860 1.00 0.00 C ATOM 306 OE1 GLN A 22 -9.554 4.343 12.010 1.00 0.00 O ATOM 307 NE2 GLN A 22 -9.622 4.867 9.826 1.00 0.00 N ATOM 0 H GLN A 22 -10.887 1.292 8.456 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.390 2.062 9.287 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.598 0.735 10.908 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.270 1.657 11.585 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.113 2.901 9.542 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.588 2.804 11.226 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.941 4.615 8.890 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.079 5.719 9.968 1.00 0.00 H new ATOM 316 N GLY A 23 -8.875 -1.170 9.788 1.00 0.00 N ATOM 317 CA GLY A 23 -8.172 -2.415 10.042 1.00 0.00 C ATOM 318 C GLY A 23 -6.968 -2.595 9.139 1.00 0.00 C ATOM 319 O GLY A 23 -5.845 -2.757 9.616 1.00 0.00 O ATOM 0 H GLY A 23 -9.878 -1.268 9.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.849 -2.441 11.083 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.857 -3.251 9.900 1.00 0.00 H new ATOM 323 N GLN A 24 -7.203 -2.571 7.832 1.00 0.00 N ATOM 324 CA GLN A 24 -6.130 -2.738 6.858 1.00 0.00 C ATOM 325 C GLN A 24 -5.019 -1.720 7.096 1.00 0.00 C ATOM 326 O GLN A 24 -3.875 -2.086 7.368 1.00 0.00 O ATOM 327 CB GLN A 24 -6.674 -2.593 5.437 1.00 0.00 C ATOM 328 CG GLN A 24 -7.666 -3.678 5.052 1.00 0.00 C ATOM 329 CD GLN A 24 -8.391 -3.374 3.755 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.606 -3.175 3.740 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.645 -3.336 2.657 1.00 0.00 N ATOM 0 H GLN A 24 -8.127 -2.437 7.422 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.715 -3.739 6.979 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.156 -1.620 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.841 -2.608 4.735 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.140 -4.628 4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.396 -3.798 5.852 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.641 -3.507 2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.076 -3.136 1.754 1.00 0.00 H new ATOM 340 N VAL A 25 -5.362 -0.440 6.993 1.00 0.00 N ATOM 341 CA VAL A 25 -4.394 0.631 7.196 1.00 0.00 C ATOM 342 C VAL A 25 -3.640 0.447 8.509 1.00 0.00 C ATOM 343 O VAL A 25 -2.440 0.711 8.591 1.00 0.00 O ATOM 344 CB VAL A 25 -5.077 2.012 7.197 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.055 3.111 7.446 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.812 2.243 5.888 1.00 0.00 C ATOM 0 H VAL A 25 -6.304 -0.119 6.770 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.689 0.584 6.366 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.807 2.037 8.006 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.555 4.080 7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.577 2.952 8.413 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.300 3.090 6.660 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.288 3.223 5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.104 2.199 5.060 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.572 1.473 5.757 1.00 0.00 H new ATOM 356 N LYS A 26 -4.352 -0.008 9.534 1.00 0.00 N ATOM 357 CA LYS A 26 -3.751 -0.230 10.845 1.00 0.00 C ATOM 358 C LYS A 26 -2.599 -1.225 10.753 1.00 0.00 C ATOM 359 O LYS A 26 -1.562 -1.049 11.392 1.00 0.00 O ATOM 360 CB LYS A 26 -4.803 -0.739 11.832 1.00 0.00 C ATOM 361 CG LYS A 26 -4.269 -0.945 13.238 1.00 0.00 C ATOM 362 CD LYS A 26 -3.637 -2.318 13.400 1.00 0.00 C ATOM 363 CE LYS A 26 -3.292 -2.604 14.853 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.512 -2.725 15.700 1.00 0.00 N ATOM 0 H LYS A 26 -5.346 -0.230 9.483 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.358 0.721 11.203 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.630 -0.029 11.867 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.208 -1.682 11.464 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.531 -0.175 13.464 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.080 -0.830 13.957 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.322 -3.081 13.031 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.734 -2.378 12.792 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.714 -3.526 14.914 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.659 -1.805 15.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.264 -3.179 16.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.902 -1.779 15.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.222 -3.302 15.206 1.00 0.00 H new ATOM 378 N ILE A 27 -2.790 -2.271 9.954 1.00 0.00 N ATOM 379 CA ILE A 27 -1.765 -3.292 9.779 1.00 0.00 C ATOM 380 C ILE A 27 -0.521 -2.715 9.113 1.00 0.00 C ATOM 381 O ILE A 27 0.607 -3.075 9.458 1.00 0.00 O ATOM 382 CB ILE A 27 -2.285 -4.471 8.936 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.488 -5.124 9.620 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.178 -5.492 8.713 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.234 -6.096 8.731 1.00 0.00 C ATOM 0 H ILE A 27 -3.643 -2.433 9.419 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.506 -3.653 10.774 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.604 -4.091 7.965 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.148 -5.648 10.513 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.175 -4.345 9.950 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.561 -6.319 8.116 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.348 -5.020 8.188 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.832 -5.869 9.675 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.074 -6.521 9.281 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.605 -5.572 7.850 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.561 -6.896 8.421 1.00 0.00 H new ATOM 397 N LEU A 28 -0.732 -1.816 8.157 1.00 0.00 N ATOM 398 CA LEU A 28 0.374 -1.185 7.443 1.00 0.00 C ATOM 399 C LEU A 28 1.091 -0.176 8.331 1.00 0.00 C ATOM 400 O LEU A 28 2.315 -0.200 8.452 1.00 0.00 O ATOM 401 CB LEU A 28 -0.140 -0.496 6.178 1.00 0.00 C ATOM 402 CG LEU A 28 -0.919 -1.377 5.201 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.531 -0.534 4.093 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.017 -2.455 4.618 1.00 0.00 C ATOM 0 H LEU A 28 -1.657 -1.508 7.859 1.00 0.00 H new ATOM 0 HA LEU A 28 1.085 -1.962 7.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.780 0.335 6.476 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.712 -0.069 5.650 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.727 -1.864 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.081 -1.178 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.211 0.199 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.740 -0.018 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.589 -3.072 3.925 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.813 -1.988 4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.372 -3.079 5.423 1.00 0.00 H new ATOM 416 N GLU A 29 0.320 0.711 8.954 1.00 0.00 N ATOM 417 CA GLU A 29 0.883 1.728 9.833 1.00 0.00 C ATOM 418 C GLU A 29 1.770 1.094 10.901 1.00 0.00 C ATOM 419 O GLU A 29 2.835 1.617 11.231 1.00 0.00 O ATOM 420 CB GLU A 29 -0.235 2.536 10.497 1.00 0.00 C ATOM 421 CG GLU A 29 -0.729 3.698 9.650 1.00 0.00 C ATOM 422 CD GLU A 29 0.132 4.936 9.797 1.00 0.00 C ATOM 423 OE1 GLU A 29 -0.043 5.667 10.794 1.00 0.00 O ATOM 424 OE2 GLU A 29 0.983 5.173 8.914 1.00 0.00 O ATOM 0 H GLU A 29 -0.696 0.745 8.866 1.00 0.00 H new ATOM 0 HA GLU A 29 1.495 2.397 9.227 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.072 1.873 10.713 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.123 2.920 11.452 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.749 3.396 8.603 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.754 3.938 9.932 1.00 0.00 H new ATOM 431 N ASP A 30 1.322 -0.034 11.440 1.00 0.00 N ATOM 432 CA ASP A 30 2.073 -0.741 12.471 1.00 0.00 C ATOM 433 C ASP A 30 3.464 -1.121 11.966 1.00 0.00 C ATOM 434 O ASP A 30 4.455 -0.968 12.679 1.00 0.00 O ATOM 435 CB ASP A 30 1.318 -1.995 12.913 1.00 0.00 C ATOM 436 CG ASP A 30 1.892 -2.599 14.181 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.130 -2.589 14.334 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.101 -3.080 15.018 1.00 0.00 O ATOM 0 H ASP A 30 0.442 -0.479 11.180 1.00 0.00 H new ATOM 0 HA ASP A 30 2.185 -0.074 13.326 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.269 -1.746 13.075 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.350 -2.736 12.114 1.00 0.00 H new ATOM 443 N SER A 31 3.524 -1.616 10.734 1.00 0.00 N ATOM 444 CA SER A 31 4.792 -2.022 10.136 1.00 0.00 C ATOM 445 C SER A 31 5.626 -0.803 9.752 1.00 0.00 C ATOM 446 O SER A 31 6.830 -0.758 10.003 1.00 0.00 O ATOM 447 CB SER A 31 4.541 -2.893 8.904 1.00 0.00 C ATOM 448 OG SER A 31 4.473 -4.264 9.254 1.00 0.00 O ATOM 0 H SER A 31 2.712 -1.746 10.131 1.00 0.00 H new ATOM 0 HA SER A 31 5.347 -2.601 10.874 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.610 -2.590 8.424 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.339 -2.739 8.177 1.00 0.00 H new ATOM 0 HG SER A 31 5.367 -4.661 9.195 1.00 0.00 H new ATOM 454 N PHE A 32 4.975 0.182 9.142 1.00 0.00 N ATOM 455 CA PHE A 32 5.657 1.402 8.721 1.00 0.00 C ATOM 456 C PHE A 32 6.199 2.165 9.926 1.00 0.00 C ATOM 457 O PHE A 32 7.410 2.316 10.086 1.00 0.00 O ATOM 458 CB PHE A 32 4.703 2.295 7.924 1.00 0.00 C ATOM 459 CG PHE A 32 5.403 3.354 7.122 1.00 0.00 C ATOM 460 CD1 PHE A 32 5.812 3.102 5.822 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.654 4.603 7.667 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.455 4.074 5.082 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.298 5.579 6.933 1.00 0.00 C ATOM 464 CZ PHE A 32 6.700 5.314 5.637 1.00 0.00 C ATOM 0 H PHE A 32 3.978 0.160 8.928 1.00 0.00 H new ATOM 0 HA PHE A 32 6.496 1.119 8.085 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.112 1.673 7.252 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.006 2.773 8.612 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.625 2.133 5.382 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.342 4.816 8.679 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.766 3.864 4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.487 6.548 7.371 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.204 6.075 5.060 1.00 0.00 H new ATOM 474 N LEU A 33 5.292 2.646 10.770 1.00 0.00 N ATOM 475 CA LEU A 33 5.678 3.395 11.960 1.00 0.00 C ATOM 476 C LEU A 33 6.979 2.855 12.547 1.00 0.00 C ATOM 477 O LEU A 33 7.840 3.618 12.985 1.00 0.00 O ATOM 478 CB LEU A 33 4.566 3.331 13.011 1.00 0.00 C ATOM 479 CG LEU A 33 3.308 4.144 12.706 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.167 3.723 13.618 1.00 0.00 C ATOM 481 CD2 LEU A 33 3.588 5.633 12.850 1.00 0.00 C ATOM 0 H LEU A 33 4.285 2.531 10.652 1.00 0.00 H new ATOM 0 HA LEU A 33 5.836 4.433 11.669 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.278 2.288 13.143 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.973 3.672 13.963 1.00 0.00 H new ATOM 0 HG LEU A 33 3.012 3.949 11.675 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.280 4.312 13.387 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.950 2.666 13.465 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.452 3.889 14.657 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.682 6.197 12.629 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.908 5.846 13.870 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.375 5.924 12.154 1.00 0.00 H new ATOM 493 N LYS A 34 7.116 1.534 12.550 1.00 0.00 N ATOM 494 CA LYS A 34 8.312 0.889 13.078 1.00 0.00 C ATOM 495 C LYS A 34 9.439 0.905 12.050 1.00 0.00 C ATOM 496 O LYS A 34 10.572 1.267 12.363 1.00 0.00 O ATOM 497 CB LYS A 34 8.002 -0.552 13.488 1.00 0.00 C ATOM 498 CG LYS A 34 7.216 -0.661 14.783 1.00 0.00 C ATOM 499 CD LYS A 34 6.497 -1.995 14.888 1.00 0.00 C ATOM 500 CE LYS A 34 6.015 -2.258 16.306 1.00 0.00 C ATOM 501 NZ LYS A 34 5.772 -3.708 16.550 1.00 0.00 N ATOM 0 H LYS A 34 6.412 0.888 12.192 1.00 0.00 H new ATOM 0 HA LYS A 34 8.637 1.448 13.956 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.439 -1.035 12.689 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.938 -1.100 13.594 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.891 -0.543 15.631 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.490 0.150 14.838 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.647 -2.006 14.206 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.167 -2.796 14.576 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.756 -1.890 17.016 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.096 -1.700 16.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.445 -3.845 17.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.047 -4.054 15.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.655 -4.238 16.403 1.00 0.00 H new ATOM 515 N SER A 35 9.117 0.513 10.820 1.00 0.00 N ATOM 516 CA SER A 35 10.103 0.482 9.747 1.00 0.00 C ATOM 517 C SER A 35 9.460 0.836 8.409 1.00 0.00 C ATOM 518 O SER A 35 8.574 0.133 7.928 1.00 0.00 O ATOM 519 CB SER A 35 10.752 -0.902 9.662 1.00 0.00 C ATOM 520 OG SER A 35 12.024 -0.831 9.042 1.00 0.00 O ATOM 0 H SER A 35 8.182 0.213 10.543 1.00 0.00 H new ATOM 0 HA SER A 35 10.870 1.223 9.970 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.855 -1.321 10.663 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.106 -1.576 9.099 1.00 0.00 H new ATOM 0 HG SER A 35 12.419 -1.727 9.001 1.00 0.00 H new ATOM 526 N SER A 36 9.915 1.934 7.814 1.00 0.00 N ATOM 527 CA SER A 36 9.383 2.386 6.534 1.00 0.00 C ATOM 528 C SER A 36 9.593 1.329 5.455 1.00 0.00 C ATOM 529 O SER A 36 8.705 1.068 4.643 1.00 0.00 O ATOM 530 CB SER A 36 10.051 3.698 6.116 1.00 0.00 C ATOM 531 OG SER A 36 11.463 3.572 6.111 1.00 0.00 O ATOM 0 H SER A 36 10.651 2.527 8.198 1.00 0.00 H new ATOM 0 HA SER A 36 8.312 2.552 6.651 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.705 3.986 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.756 4.494 6.800 1.00 0.00 H new ATOM 0 HG SER A 36 11.791 3.604 5.188 1.00 0.00 H new ATOM 537 N PHE A 37 10.776 0.722 5.450 1.00 0.00 N ATOM 538 CA PHE A 37 11.103 -0.307 4.471 1.00 0.00 C ATOM 539 C PHE A 37 10.910 -1.700 5.061 1.00 0.00 C ATOM 540 O PHE A 37 11.739 -2.199 5.823 1.00 0.00 O ATOM 541 CB PHE A 37 12.546 -0.140 3.988 1.00 0.00 C ATOM 542 CG PHE A 37 12.937 1.290 3.755 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.213 2.089 2.885 1.00 0.00 C ATOM 544 CD2 PHE A 37 14.032 1.838 4.408 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.571 3.406 2.669 1.00 0.00 C ATOM 546 CE2 PHE A 37 14.395 3.154 4.195 1.00 0.00 C ATOM 547 CZ PHE A 37 13.664 3.939 3.325 1.00 0.00 C ATOM 0 H PHE A 37 11.524 0.926 6.113 1.00 0.00 H new ATOM 0 HA PHE A 37 10.428 -0.195 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.220 -0.577 4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.678 -0.700 3.062 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.358 1.677 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 37 14.607 1.229 5.090 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.997 4.018 1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 37 15.250 3.569 4.709 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.946 4.968 3.158 1.00 0.00 H new ATOM 557 N PRO A 38 9.790 -2.345 4.701 1.00 0.00 N ATOM 558 CA PRO A 38 9.462 -3.691 5.183 1.00 0.00 C ATOM 559 C PRO A 38 10.381 -4.757 4.597 1.00 0.00 C ATOM 560 O PRO A 38 11.350 -4.444 3.905 1.00 0.00 O ATOM 561 CB PRO A 38 8.025 -3.900 4.700 1.00 0.00 C ATOM 562 CG PRO A 38 7.891 -3.006 3.515 1.00 0.00 C ATOM 563 CD PRO A 38 8.760 -1.811 3.796 1.00 0.00 C ATOM 0 HA PRO A 38 9.580 -3.777 6.263 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.844 -4.941 4.433 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.305 -3.640 5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.209 -3.514 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.853 -2.707 3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.197 -1.408 2.882 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.195 -1.004 4.262 1.00 0.00 H new ATOM 571 N THR A 39 10.072 -6.019 4.879 1.00 0.00 N ATOM 572 CA THR A 39 10.870 -7.131 4.380 1.00 0.00 C ATOM 573 C THR A 39 10.026 -8.078 3.534 1.00 0.00 C ATOM 574 O THR A 39 8.809 -7.919 3.435 1.00 0.00 O ATOM 575 CB THR A 39 11.510 -7.926 5.534 1.00 0.00 C ATOM 576 OG1 THR A 39 10.642 -8.992 5.936 1.00 0.00 O ATOM 577 CG2 THR A 39 11.791 -7.019 6.723 1.00 0.00 C ATOM 0 H THR A 39 9.274 -6.296 5.451 1.00 0.00 H new ATOM 0 HA THR A 39 11.659 -6.701 3.763 1.00 0.00 H new ATOM 0 HB THR A 39 12.454 -8.341 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.057 -9.493 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.243 -7.601 7.526 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.474 -6.225 6.422 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.857 -6.580 7.074 1.00 0.00 H new ATOM 585 N GLN A 40 10.679 -9.063 2.926 1.00 0.00 N ATOM 586 CA GLN A 40 9.988 -10.035 2.087 1.00 0.00 C ATOM 587 C GLN A 40 8.903 -10.760 2.877 1.00 0.00 C ATOM 588 O GLN A 40 7.745 -10.807 2.463 1.00 0.00 O ATOM 589 CB GLN A 40 10.982 -11.047 1.515 1.00 0.00 C ATOM 590 CG GLN A 40 11.826 -10.493 0.379 1.00 0.00 C ATOM 591 CD GLN A 40 10.988 -9.965 -0.768 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.536 -8.721 -0.649 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 10.746 -10.666 -1.750 1.00 0.00 N flip ATOM 0 H GLN A 40 11.686 -9.209 2.999 1.00 0.00 H new ATOM 0 HA GLN A 40 9.516 -9.497 1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.641 -11.388 2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.435 -11.920 1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.460 -9.692 0.760 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.489 -11.275 0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.113 -11.616 -1.801 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.179 -10.297 -2.513 1.00 0.00 H new ATOM 602 N ALA A 41 9.288 -11.327 4.017 1.00 0.00 N ATOM 603 CA ALA A 41 8.347 -12.048 4.866 1.00 0.00 C ATOM 604 C ALA A 41 7.282 -11.113 5.426 1.00 0.00 C ATOM 605 O ALA A 41 6.090 -11.414 5.377 1.00 0.00 O ATOM 606 CB ALA A 41 9.088 -12.746 5.997 1.00 0.00 C ATOM 0 H ALA A 41 10.244 -11.301 4.373 1.00 0.00 H new ATOM 0 HA ALA A 41 7.846 -12.799 4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.375 -13.281 6.624 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.806 -13.453 5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.615 -12.005 6.598 1.00 0.00 H new ATOM 612 N GLU A 42 7.721 -9.977 5.960 1.00 0.00 N ATOM 613 CA GLU A 42 6.803 -8.998 6.531 1.00 0.00 C ATOM 614 C GLU A 42 5.681 -8.668 5.551 1.00 0.00 C ATOM 615 O GLU A 42 4.515 -8.981 5.795 1.00 0.00 O ATOM 616 CB GLU A 42 7.556 -7.721 6.911 1.00 0.00 C ATOM 617 CG GLU A 42 6.836 -6.877 7.950 1.00 0.00 C ATOM 618 CD GLU A 42 6.444 -7.675 9.178 1.00 0.00 C ATOM 619 OE1 GLU A 42 7.133 -8.671 9.484 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.449 -7.304 9.834 1.00 0.00 O ATOM 0 H GLU A 42 8.705 -9.712 6.009 1.00 0.00 H new ATOM 0 HA GLU A 42 6.362 -9.432 7.428 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.541 -7.990 7.293 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.714 -7.122 6.014 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.479 -6.049 8.249 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.942 -6.442 7.503 1.00 0.00 H new ATOM 627 N LEU A 43 6.040 -8.033 4.441 1.00 0.00 N ATOM 628 CA LEU A 43 5.065 -7.659 3.423 1.00 0.00 C ATOM 629 C LEU A 43 4.077 -8.794 3.172 1.00 0.00 C ATOM 630 O LEU A 43 2.865 -8.613 3.293 1.00 0.00 O ATOM 631 CB LEU A 43 5.774 -7.288 2.119 1.00 0.00 C ATOM 632 CG LEU A 43 6.160 -5.818 1.959 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.104 -5.638 0.781 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.916 -4.957 1.786 1.00 0.00 C ATOM 0 H LEU A 43 7.000 -7.766 4.223 1.00 0.00 H new ATOM 0 HA LEU A 43 4.512 -6.793 3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.678 -7.891 2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.128 -7.566 1.286 1.00 0.00 H new ATOM 0 HG LEU A 43 6.677 -5.497 2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.367 -4.585 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.008 -6.224 0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.614 -5.976 -0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.209 -3.913 1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.371 -5.279 0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.276 -5.062 2.662 1.00 0.00 H new ATOM 646 N ASP A 44 4.603 -9.963 2.823 1.00 0.00 N ATOM 647 CA ASP A 44 3.768 -11.129 2.559 1.00 0.00 C ATOM 648 C ASP A 44 2.612 -11.207 3.552 1.00 0.00 C ATOM 649 O ASP A 44 1.488 -11.545 3.185 1.00 0.00 O ATOM 650 CB ASP A 44 4.604 -12.408 2.630 1.00 0.00 C ATOM 651 CG ASP A 44 3.824 -13.633 2.195 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.644 -13.754 2.586 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.395 -14.473 1.468 1.00 0.00 O ATOM 0 H ASP A 44 5.604 -10.128 2.716 1.00 0.00 H new ATOM 0 HA ASP A 44 3.355 -11.029 1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.485 -12.298 1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.959 -12.550 3.651 1.00 0.00 H new ATOM 658 N ARG A 45 2.898 -10.891 4.811 1.00 0.00 N ATOM 659 CA ARG A 45 1.884 -10.927 5.857 1.00 0.00 C ATOM 660 C ARG A 45 0.963 -9.714 5.763 1.00 0.00 C ATOM 661 O ARG A 45 -0.234 -9.809 6.036 1.00 0.00 O ATOM 662 CB ARG A 45 2.545 -10.971 7.237 1.00 0.00 C ATOM 663 CG ARG A 45 1.720 -11.703 8.284 1.00 0.00 C ATOM 664 CD ARG A 45 2.113 -11.287 9.692 1.00 0.00 C ATOM 665 NE ARG A 45 1.712 -9.914 9.988 1.00 0.00 N ATOM 666 CZ ARG A 45 1.562 -9.441 11.221 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.775 -10.228 12.266 1.00 0.00 N ATOM 668 NH2 ARG A 45 1.195 -8.180 11.409 1.00 0.00 N ATOM 0 H ARG A 45 3.824 -10.607 5.131 1.00 0.00 H new ATOM 0 HA ARG A 45 1.287 -11.828 5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.518 -11.455 7.149 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.726 -9.951 7.577 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.662 -11.497 8.124 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.856 -12.778 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.652 -11.963 10.412 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.192 -11.383 9.811 1.00 0.00 H new ATOM 0 HE ARG A 45 1.537 -9.284 9.205 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.055 -11.199 12.125 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.659 -9.863 13.211 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.028 -7.573 10.607 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.080 -7.818 12.356 1.00 0.00 H new ATOM 682 N LEU A 46 1.528 -8.577 5.375 1.00 0.00 N ATOM 683 CA LEU A 46 0.758 -7.345 5.244 1.00 0.00 C ATOM 684 C LEU A 46 -0.303 -7.478 4.155 1.00 0.00 C ATOM 685 O LEU A 46 -1.472 -7.161 4.371 1.00 0.00 O ATOM 686 CB LEU A 46 1.685 -6.172 4.928 1.00 0.00 C ATOM 687 CG LEU A 46 2.901 -6.011 5.842 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.709 -4.786 5.444 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.465 -5.915 7.296 1.00 0.00 C ATOM 0 H LEU A 46 2.517 -8.482 5.145 1.00 0.00 H new ATOM 0 HA LEU A 46 0.256 -7.157 6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.038 -6.280 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.101 -5.252 4.968 1.00 0.00 H new ATOM 0 HG LEU A 46 3.535 -6.891 5.731 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.570 -4.687 6.105 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.052 -4.895 4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.085 -3.896 5.526 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.343 -5.801 7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.810 -5.053 7.423 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.929 -6.822 7.576 1.00 0.00 H new ATOM 701 N ARG A 47 0.115 -7.952 2.986 1.00 0.00 N ATOM 702 CA ARG A 47 -0.798 -8.128 1.863 1.00 0.00 C ATOM 703 C ARG A 47 -2.009 -8.964 2.273 1.00 0.00 C ATOM 704 O ARG A 47 -3.138 -8.475 2.284 1.00 0.00 O ATOM 705 CB ARG A 47 -0.077 -8.797 0.691 1.00 0.00 C ATOM 706 CG ARG A 47 0.980 -7.916 0.047 1.00 0.00 C ATOM 707 CD ARG A 47 2.002 -8.743 -0.720 1.00 0.00 C ATOM 708 NE ARG A 47 1.424 -9.364 -1.909 1.00 0.00 N ATOM 709 CZ ARG A 47 2.001 -10.359 -2.573 1.00 0.00 C ATOM 710 NH1 ARG A 47 3.165 -10.843 -2.166 1.00 0.00 N ATOM 711 NH2 ARG A 47 1.412 -10.871 -3.645 1.00 0.00 N ATOM 0 H ARG A 47 1.080 -8.221 2.792 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.146 -7.143 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.392 -9.717 1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.811 -9.080 -0.063 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.502 -7.207 -0.629 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.486 -7.332 0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.837 -8.106 -1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.406 -9.517 -0.067 1.00 0.00 H new ATOM 0 HE ARG A 47 0.528 -9.014 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 47 3.620 -10.451 -1.341 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.606 -11.607 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.515 -10.501 -3.960 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.856 -11.635 -4.155 1.00 0.00 H new ATOM 725 N VAL A 48 -1.763 -10.226 2.608 1.00 0.00 N ATOM 726 CA VAL A 48 -2.831 -11.130 3.019 1.00 0.00 C ATOM 727 C VAL A 48 -3.690 -10.505 4.111 1.00 0.00 C ATOM 728 O VAL A 48 -4.912 -10.429 3.987 1.00 0.00 O ATOM 729 CB VAL A 48 -2.267 -12.470 3.528 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.114 -12.233 4.491 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.365 -13.292 4.188 1.00 0.00 C ATOM 0 H VAL A 48 -0.834 -10.646 2.603 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.446 -11.314 2.138 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.886 -13.032 2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.729 -13.191 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.321 -11.687 3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.465 -11.651 5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.950 -14.236 4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.777 -12.738 5.031 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.155 -13.492 3.464 1.00 0.00 H new ATOM 741 N GLU A 49 -3.043 -10.056 5.182 1.00 0.00 N ATOM 742 CA GLU A 49 -3.748 -9.436 6.297 1.00 0.00 C ATOM 743 C GLU A 49 -4.675 -8.327 5.806 1.00 0.00 C ATOM 744 O GLU A 49 -5.896 -8.414 5.943 1.00 0.00 O ATOM 745 CB GLU A 49 -2.752 -8.871 7.310 1.00 0.00 C ATOM 746 CG GLU A 49 -2.006 -9.940 8.092 1.00 0.00 C ATOM 747 CD GLU A 49 -2.779 -10.419 9.306 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.613 -9.646 9.821 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.551 -11.568 9.739 1.00 0.00 O ATOM 0 H GLU A 49 -2.031 -10.110 5.301 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.352 -10.203 6.782 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.029 -8.245 6.786 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.284 -8.226 8.009 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.802 -10.788 7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.042 -9.545 8.412 1.00 0.00 H new ATOM 756 N THR A 50 -4.086 -7.283 5.232 1.00 0.00 N ATOM 757 CA THR A 50 -4.856 -6.155 4.722 1.00 0.00 C ATOM 758 C THR A 50 -5.618 -6.538 3.458 1.00 0.00 C ATOM 759 O THR A 50 -6.405 -5.749 2.932 1.00 0.00 O ATOM 760 CB THR A 50 -3.950 -4.948 4.416 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.052 -5.267 3.348 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.156 -4.542 5.648 1.00 0.00 C ATOM 0 H THR A 50 -3.077 -7.195 5.108 1.00 0.00 H new ATOM 0 HA THR A 50 -5.565 -5.878 5.502 1.00 0.00 H new ATOM 0 HB THR A 50 -4.584 -4.112 4.119 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.491 -6.028 3.608 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.523 -3.688 5.408 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.842 -4.271 6.450 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.532 -5.376 5.970 1.00 0.00 H new ATOM 770 N LYS A 51 -5.380 -7.751 2.973 1.00 0.00 N ATOM 771 CA LYS A 51 -6.046 -8.239 1.772 1.00 0.00 C ATOM 772 C LYS A 51 -5.743 -7.340 0.578 1.00 0.00 C ATOM 773 O LYS A 51 -6.644 -6.961 -0.170 1.00 0.00 O ATOM 774 CB LYS A 51 -7.557 -8.317 1.996 1.00 0.00 C ATOM 775 CG LYS A 51 -7.962 -9.304 3.077 1.00 0.00 C ATOM 776 CD LYS A 51 -7.739 -10.740 2.634 1.00 0.00 C ATOM 777 CE LYS A 51 -8.742 -11.156 1.568 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.943 -12.631 1.542 1.00 0.00 N ATOM 0 H LYS A 51 -4.730 -8.415 3.394 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.666 -9.238 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.928 -7.327 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.040 -8.597 1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.388 -9.109 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.013 -9.159 3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.727 -10.849 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.823 -11.405 3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.696 -10.663 1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.395 -10.819 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.633 -12.874 0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.038 -13.101 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.299 -12.949 2.466 1.00 0.00 H new ATOM 792 N LEU A 52 -4.470 -7.001 0.406 1.00 0.00 N ATOM 793 CA LEU A 52 -4.048 -6.147 -0.699 1.00 0.00 C ATOM 794 C LEU A 52 -2.884 -6.773 -1.459 1.00 0.00 C ATOM 795 O LEU A 52 -2.318 -7.778 -1.029 1.00 0.00 O ATOM 796 CB LEU A 52 -3.648 -4.766 -0.177 1.00 0.00 C ATOM 797 CG LEU A 52 -4.706 -4.025 0.642 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.065 -2.914 1.461 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.787 -3.463 -0.268 1.00 0.00 C ATOM 0 H LEU A 52 -3.712 -7.304 1.018 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.889 -6.041 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.754 -4.877 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.375 -4.143 -1.029 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.169 -4.734 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.833 -2.398 2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.328 -3.342 2.140 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.575 -2.206 0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.531 -2.939 0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.339 -2.768 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.266 -4.278 -0.810 1.00 0.00 H new ATOM 811 N SER A 53 -2.531 -6.173 -2.591 1.00 0.00 N ATOM 812 CA SER A 53 -1.434 -6.673 -3.412 1.00 0.00 C ATOM 813 C SER A 53 -0.161 -5.871 -3.164 1.00 0.00 C ATOM 814 O SER A 53 -0.199 -4.788 -2.579 1.00 0.00 O ATOM 815 CB SER A 53 -1.810 -6.611 -4.894 1.00 0.00 C ATOM 816 OG SER A 53 -2.917 -7.450 -5.175 1.00 0.00 O ATOM 0 H SER A 53 -2.989 -5.340 -2.961 1.00 0.00 H new ATOM 0 HA SER A 53 -1.248 -7.711 -3.135 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.049 -5.584 -5.169 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.957 -6.913 -5.502 1.00 0.00 H new ATOM 0 HG SER A 53 -3.138 -7.391 -6.128 1.00 0.00 H new ATOM 822 N ARG A 54 0.968 -6.409 -3.616 1.00 0.00 N ATOM 823 CA ARG A 54 2.254 -5.745 -3.444 1.00 0.00 C ATOM 824 C ARG A 54 2.182 -4.294 -3.910 1.00 0.00 C ATOM 825 O ARG A 54 2.668 -3.389 -3.230 1.00 0.00 O ATOM 826 CB ARG A 54 3.343 -6.488 -4.219 1.00 0.00 C ATOM 827 CG ARG A 54 3.867 -7.721 -3.502 1.00 0.00 C ATOM 828 CD ARG A 54 4.850 -7.349 -2.401 1.00 0.00 C ATOM 829 NE ARG A 54 6.223 -7.278 -2.895 1.00 0.00 N ATOM 830 CZ ARG A 54 7.016 -8.338 -3.013 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.574 -9.542 -2.678 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.253 -8.193 -3.469 1.00 0.00 N ATOM 0 H ARG A 54 1.017 -7.303 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 54 2.502 -5.756 -2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.948 -6.784 -5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.173 -5.807 -4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.033 -8.277 -3.074 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.355 -8.381 -4.219 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.568 -6.387 -1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.791 -8.084 -1.598 1.00 0.00 H new ATOM 0 HE ARG A 54 6.593 -6.366 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.623 -9.657 -2.328 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.185 -10.353 -2.770 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.596 -7.268 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.862 -9.006 -3.560 1.00 0.00 H new ATOM 846 N ARG A 55 1.573 -4.079 -5.071 1.00 0.00 N ATOM 847 CA ARG A 55 1.442 -2.737 -5.628 1.00 0.00 C ATOM 848 C ARG A 55 0.597 -1.852 -4.716 1.00 0.00 C ATOM 849 O ARG A 55 1.025 -0.767 -4.322 1.00 0.00 O ATOM 850 CB ARG A 55 0.813 -2.801 -7.021 1.00 0.00 C ATOM 851 CG ARG A 55 0.434 -1.439 -7.580 1.00 0.00 C ATOM 852 CD ARG A 55 1.601 -0.789 -8.304 1.00 0.00 C ATOM 853 NE ARG A 55 1.256 0.530 -8.826 1.00 0.00 N ATOM 854 CZ ARG A 55 0.556 0.720 -9.940 1.00 0.00 C ATOM 855 NH1 ARG A 55 0.127 -0.319 -10.643 1.00 0.00 N ATOM 856 NH2 ARG A 55 0.281 1.952 -10.350 1.00 0.00 N ATOM 0 H ARG A 55 1.162 -4.816 -5.644 1.00 0.00 H new ATOM 0 HA ARG A 55 2.438 -2.302 -5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.512 -3.283 -7.704 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.077 -3.428 -6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -0.406 -1.547 -8.266 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.102 -0.791 -6.769 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.446 -0.699 -7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.921 -1.431 -9.125 1.00 0.00 H new ATOM 0 HE ARG A 55 1.569 1.351 -8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 55 0.334 -1.267 -10.329 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.410 -0.170 -11.497 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.607 2.754 -9.810 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -0.256 2.097 -11.205 1.00 0.00 H new ATOM 870 N GLU A 56 -0.601 -2.322 -4.387 1.00 0.00 N ATOM 871 CA GLU A 56 -1.505 -1.571 -3.524 1.00 0.00 C ATOM 872 C GLU A 56 -0.757 -0.996 -2.324 1.00 0.00 C ATOM 873 O GLU A 56 -0.985 0.149 -1.929 1.00 0.00 O ATOM 874 CB GLU A 56 -2.648 -2.467 -3.044 1.00 0.00 C ATOM 875 CG GLU A 56 -3.541 -2.967 -4.166 1.00 0.00 C ATOM 876 CD GLU A 56 -4.618 -1.969 -4.545 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.399 -1.570 -3.655 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.679 -1.584 -5.732 1.00 0.00 O ATOM 0 H GLU A 56 -0.969 -3.219 -4.705 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.919 -0.745 -4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.230 -3.323 -2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.255 -1.915 -2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.930 -3.186 -5.041 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.009 -3.903 -3.862 1.00 0.00 H new ATOM 885 N ILE A 57 0.133 -1.795 -1.750 1.00 0.00 N ATOM 886 CA ILE A 57 0.914 -1.365 -0.596 1.00 0.00 C ATOM 887 C ILE A 57 2.063 -0.456 -1.018 1.00 0.00 C ATOM 888 O ILE A 57 2.282 0.600 -0.424 1.00 0.00 O ATOM 889 CB ILE A 57 1.485 -2.569 0.178 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.350 -3.449 0.703 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.366 -2.093 1.323 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.819 -4.787 1.235 1.00 0.00 C ATOM 0 H ILE A 57 0.333 -2.745 -2.064 1.00 0.00 H new ATOM 0 HA ILE A 57 0.237 -0.813 0.055 1.00 0.00 H new ATOM 0 HB ILE A 57 2.096 -3.163 -0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.175 -2.916 1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.369 -3.618 -0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.762 -2.955 1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.192 -1.503 0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.777 -1.480 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.039 -5.358 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.319 -5.340 0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.515 -4.627 2.058 1.00 0.00 H new ATOM 904 N ASP A 58 2.792 -0.871 -2.048 1.00 0.00 N ATOM 905 CA ASP A 58 3.917 -0.092 -2.553 1.00 0.00 C ATOM 906 C ASP A 58 3.554 1.386 -2.648 1.00 0.00 C ATOM 907 O ASP A 58 4.340 2.254 -2.266 1.00 0.00 O ATOM 908 CB ASP A 58 4.351 -0.613 -3.922 1.00 0.00 C ATOM 909 CG ASP A 58 5.409 -1.695 -3.823 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.125 -1.732 -2.801 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.520 -2.505 -4.767 1.00 0.00 O ATOM 0 H ASP A 58 2.624 -1.743 -2.550 1.00 0.00 H new ATOM 0 HA ASP A 58 4.746 -0.200 -1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.482 -1.006 -4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 58 4.737 0.215 -4.517 1.00 0.00 H new ATOM 916 N SER A 59 2.361 1.666 -3.162 1.00 0.00 N ATOM 917 CA SER A 59 1.897 3.041 -3.312 1.00 0.00 C ATOM 918 C SER A 59 1.724 3.708 -1.951 1.00 0.00 C ATOM 919 O SER A 59 2.214 4.814 -1.723 1.00 0.00 O ATOM 920 CB SER A 59 0.573 3.072 -4.080 1.00 0.00 C ATOM 921 OG SER A 59 0.670 2.346 -5.292 1.00 0.00 O ATOM 0 H SER A 59 1.698 0.960 -3.482 1.00 0.00 H new ATOM 0 HA SER A 59 2.650 3.594 -3.874 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.219 2.650 -3.462 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.296 4.105 -4.292 1.00 0.00 H new ATOM 0 HG SER A 59 -0.189 2.379 -5.763 1.00 0.00 H new ATOM 927 N TRP A 60 1.025 3.027 -1.049 1.00 0.00 N ATOM 928 CA TRP A 60 0.787 3.554 0.290 1.00 0.00 C ATOM 929 C TRP A 60 2.103 3.870 0.991 1.00 0.00 C ATOM 930 O TRP A 60 2.247 4.921 1.616 1.00 0.00 O ATOM 931 CB TRP A 60 -0.019 2.551 1.118 1.00 0.00 C ATOM 932 CG TRP A 60 -0.491 3.107 2.427 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.722 3.634 2.697 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.259 3.191 3.643 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.781 4.041 4.009 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.578 3.780 4.610 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.557 2.825 4.010 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.159 4.011 5.918 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.972 3.055 5.308 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.117 3.643 6.250 1.00 0.00 C ATOM 0 H TRP A 60 0.614 2.110 -1.221 1.00 0.00 H new ATOM 0 HA TRP A 60 0.217 4.478 0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.882 2.222 0.539 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.594 1.669 1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.530 3.718 1.985 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.589 4.468 4.461 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.224 2.371 3.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.817 4.464 6.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.973 2.777 5.602 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.471 3.809 7.257 1.00 0.00 H new ATOM 951 N PHE A 61 3.061 2.954 0.885 1.00 0.00 N ATOM 952 CA PHE A 61 4.365 3.138 1.511 1.00 0.00 C ATOM 953 C PHE A 61 5.157 4.236 0.808 1.00 0.00 C ATOM 954 O PHE A 61 5.510 5.247 1.415 1.00 0.00 O ATOM 955 CB PHE A 61 5.155 1.828 1.483 1.00 0.00 C ATOM 956 CG PHE A 61 4.862 0.926 2.648 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.585 0.421 2.846 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.860 0.582 3.545 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.312 -0.409 3.917 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.592 -0.247 4.617 1.00 0.00 C ATOM 961 CZ PHE A 61 4.316 -0.744 4.803 1.00 0.00 C ATOM 0 H PHE A 61 2.959 2.078 0.372 1.00 0.00 H new ATOM 0 HA PHE A 61 4.204 3.437 2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.931 1.297 0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.221 2.056 1.469 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.796 0.679 2.156 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.859 0.966 3.405 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.314 -0.795 4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.379 -0.507 5.309 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.105 -1.393 5.640 1.00 0.00 H new ATOM 971 N SER A 62 5.432 4.030 -0.475 1.00 0.00 N ATOM 972 CA SER A 62 6.185 5.000 -1.262 1.00 0.00 C ATOM 973 C SER A 62 5.740 6.423 -0.939 1.00 0.00 C ATOM 974 O SER A 62 6.565 7.325 -0.792 1.00 0.00 O ATOM 975 CB SER A 62 6.008 4.726 -2.756 1.00 0.00 C ATOM 976 OG SER A 62 6.839 3.657 -3.180 1.00 0.00 O ATOM 0 H SER A 62 5.145 3.199 -0.993 1.00 0.00 H new ATOM 0 HA SER A 62 7.239 4.899 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.965 4.485 -2.964 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.247 5.625 -3.325 1.00 0.00 H new ATOM 0 HG SER A 62 6.369 2.807 -3.052 1.00 0.00 H new ATOM 982 N GLU A 63 4.430 6.617 -0.830 1.00 0.00 N ATOM 983 CA GLU A 63 3.874 7.930 -0.525 1.00 0.00 C ATOM 984 C GLU A 63 4.111 8.295 0.938 1.00 0.00 C ATOM 985 O GLU A 63 4.591 9.385 1.246 1.00 0.00 O ATOM 986 CB GLU A 63 2.376 7.960 -0.834 1.00 0.00 C ATOM 987 CG GLU A 63 2.061 8.228 -2.296 1.00 0.00 C ATOM 988 CD GLU A 63 0.740 8.950 -2.485 1.00 0.00 C ATOM 989 OE1 GLU A 63 -0.296 8.265 -2.613 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.745 10.198 -2.506 1.00 0.00 O ATOM 0 H GLU A 63 3.733 5.881 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 63 4.380 8.664 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.935 7.006 -0.545 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.903 8.728 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.862 8.824 -2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.035 7.282 -2.838 1.00 0.00 H new ATOM 997 N ARG A 64 3.768 7.376 1.833 1.00 0.00 N ATOM 998 CA ARG A 64 3.940 7.599 3.263 1.00 0.00 C ATOM 999 C ARG A 64 5.250 8.330 3.546 1.00 0.00 C ATOM 1000 O ARG A 64 5.268 9.353 4.230 1.00 0.00 O ATOM 1001 CB ARG A 64 3.914 6.269 4.018 1.00 0.00 C ATOM 1002 CG ARG A 64 3.579 6.411 5.493 1.00 0.00 C ATOM 1003 CD ARG A 64 2.143 6.864 5.697 1.00 0.00 C ATOM 1004 NE ARG A 64 1.794 6.960 7.113 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.824 7.736 7.581 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.108 8.481 6.749 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.567 7.768 8.882 1.00 0.00 N ATOM 0 H ARG A 64 3.369 6.469 1.593 1.00 0.00 H new ATOM 0 HA ARG A 64 3.114 8.220 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.183 5.610 3.550 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.887 5.787 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.736 5.457 5.996 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.257 7.129 5.954 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.998 7.834 5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.469 6.164 5.204 1.00 0.00 H new ATOM 0 HE ARG A 64 2.326 6.399 7.779 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.302 8.458 5.748 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.637 9.077 7.110 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.115 7.196 9.524 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.179 8.365 9.240 1.00 0.00 H new ATOM 1021 N ARG A 65 6.345 7.798 3.013 1.00 0.00 N ATOM 1022 CA ARG A 65 7.659 8.397 3.208 1.00 0.00 C ATOM 1023 C ARG A 65 7.630 9.887 2.883 1.00 0.00 C ATOM 1024 O ARG A 65 8.173 10.707 3.623 1.00 0.00 O ATOM 1025 CB ARG A 65 8.700 7.693 2.334 1.00 0.00 C ATOM 1026 CG ARG A 65 8.844 6.210 2.635 1.00 0.00 C ATOM 1027 CD ARG A 65 9.848 5.549 1.704 1.00 0.00 C ATOM 1028 NE ARG A 65 9.414 5.593 0.309 1.00 0.00 N ATOM 1029 CZ ARG A 65 9.632 6.627 -0.496 1.00 0.00 C ATOM 1030 NH1 ARG A 65 10.277 7.696 -0.048 1.00 0.00 N ATOM 1031 NH2 ARG A 65 9.206 6.593 -1.751 1.00 0.00 N ATOM 0 H ARG A 65 6.348 6.953 2.442 1.00 0.00 H new ATOM 0 HA ARG A 65 7.934 8.276 4.256 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.427 7.818 1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.666 8.179 2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.162 6.076 3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.875 5.721 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.813 6.047 1.799 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.994 4.512 2.006 1.00 0.00 H new ATOM 0 HE ARG A 65 8.917 4.786 -0.067 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.607 7.725 0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.443 8.489 -0.668 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.710 5.772 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.374 7.387 -2.368 1.00 0.00 H new