USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=10 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 -44:sc= 0.71 USER MOD Set 1.2: A 24 GLN : amide:sc= 2.14 K(o=2.9,f=0.42) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 94:sc= -2.34! 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 180:sc= 0.00112 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.374 X(o=-0.37,f=-0.22) USER MOD Single : A 50 THR OG1 : rot -65:sc= 0.0288 USER MOD Single : A 51 LYS NZ :NH3+ -114:sc= 0.184 (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= 0.0295 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.886 0.714 5.083 1.00 0.00 N ATOM 286 CA THR A 21 -10.545 0.660 6.383 1.00 0.00 C ATOM 287 C THR A 21 -9.536 0.793 7.518 1.00 0.00 C ATOM 288 O THR A 21 -8.391 0.363 7.394 1.00 0.00 O ATOM 289 CB THR A 21 -11.331 -0.653 6.559 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.486 -1.772 6.274 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.546 -0.685 5.644 1.00 0.00 C ATOM 0 HA THR A 21 -11.240 1.499 6.420 1.00 0.00 H new ATOM 0 HB THR A 21 -11.672 -0.709 7.593 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.962 -1.589 5.467 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.084 -1.622 5.787 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.203 0.151 5.883 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.222 -0.607 4.606 1.00 0.00 H new ATOM 299 N GLN A 22 -9.972 1.388 8.623 1.00 0.00 N ATOM 300 CA GLN A 22 -9.106 1.577 9.781 1.00 0.00 C ATOM 301 C GLN A 22 -8.278 0.324 10.050 1.00 0.00 C ATOM 302 O GLN A 22 -7.071 0.402 10.280 1.00 0.00 O ATOM 303 CB GLN A 22 -9.938 1.927 11.015 1.00 0.00 C ATOM 304 CG GLN A 22 -9.101 2.357 12.210 1.00 0.00 C ATOM 305 CD GLN A 22 -9.817 2.147 13.530 1.00 0.00 C ATOM 306 OE1 GLN A 22 -11.046 2.186 13.595 1.00 0.00 O ATOM 307 NE2 GLN A 22 -9.050 1.921 14.590 1.00 0.00 N ATOM 0 H GLN A 22 -10.919 1.747 8.741 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.426 2.401 9.565 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.632 2.728 10.760 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.539 1.062 11.295 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.166 1.796 12.215 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.840 3.410 12.106 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.035 1.897 14.490 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.476 1.771 15.505 1.00 0.00 H new ATOM 316 N GLY A 23 -8.934 -0.832 10.020 1.00 0.00 N ATOM 317 CA GLY A 23 -8.242 -2.084 10.263 1.00 0.00 C ATOM 318 C GLY A 23 -7.075 -2.295 9.320 1.00 0.00 C ATOM 319 O GLY A 23 -5.920 -2.292 9.741 1.00 0.00 O ATOM 0 H GLY A 23 -9.932 -0.924 9.832 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.882 -2.102 11.292 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.945 -2.910 10.157 1.00 0.00 H new ATOM 323 N GLN A 24 -7.378 -2.479 8.039 1.00 0.00 N ATOM 324 CA GLN A 24 -6.345 -2.694 7.033 1.00 0.00 C ATOM 325 C GLN A 24 -5.200 -1.700 7.206 1.00 0.00 C ATOM 326 O GLN A 24 -4.036 -2.088 7.307 1.00 0.00 O ATOM 327 CB GLN A 24 -6.936 -2.569 5.628 1.00 0.00 C ATOM 328 CG GLN A 24 -8.107 -3.506 5.374 1.00 0.00 C ATOM 329 CD GLN A 24 -8.803 -3.227 4.058 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.496 -2.221 3.908 1.00 0.00 O ATOM 331 NE2 GLN A 24 -8.620 -4.120 3.091 1.00 0.00 N ATOM 0 H GLN A 24 -8.330 -2.483 7.674 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.951 -3.702 7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.263 -1.541 5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.155 -2.770 4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.751 -4.536 5.381 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.826 -3.412 6.188 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.037 -4.940 3.258 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.062 -3.985 2.182 1.00 0.00 H new ATOM 340 N VAL A 25 -5.539 -0.415 7.239 1.00 0.00 N ATOM 341 CA VAL A 25 -4.542 0.635 7.401 1.00 0.00 C ATOM 342 C VAL A 25 -3.791 0.482 8.719 1.00 0.00 C ATOM 343 O VAL A 25 -2.589 0.740 8.796 1.00 0.00 O ATOM 344 CB VAL A 25 -5.184 2.033 7.348 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.135 3.112 7.565 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.906 2.238 6.025 1.00 0.00 C ATOM 0 H VAL A 25 -6.498 -0.077 7.156 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.841 0.535 6.573 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.917 2.107 8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.608 4.093 7.524 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.668 2.975 8.540 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.375 3.043 6.786 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.354 3.232 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.195 2.144 5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.687 1.486 5.916 1.00 0.00 H new ATOM 356 N LYS A 26 -4.506 0.057 9.755 1.00 0.00 N ATOM 357 CA LYS A 26 -3.910 -0.132 11.071 1.00 0.00 C ATOM 358 C LYS A 26 -2.727 -1.093 10.998 1.00 0.00 C ATOM 359 O LYS A 26 -1.682 -0.853 11.607 1.00 0.00 O ATOM 360 CB LYS A 26 -4.953 -0.667 12.055 1.00 0.00 C ATOM 361 CG LYS A 26 -4.452 -0.754 13.486 1.00 0.00 C ATOM 362 CD LYS A 26 -3.801 -2.099 13.768 1.00 0.00 C ATOM 363 CE LYS A 26 -4.834 -3.213 13.844 1.00 0.00 C ATOM 364 NZ LYS A 26 -5.344 -3.399 15.230 1.00 0.00 N ATOM 0 H LYS A 26 -5.501 -0.163 9.708 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.551 0.836 11.422 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.832 -0.023 12.025 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.272 -1.657 11.730 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.734 0.045 13.670 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.284 -0.600 14.174 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.077 -2.325 12.985 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.250 -2.048 14.707 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.666 -2.984 13.178 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.391 -4.144 13.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.046 -4.167 15.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.554 -3.643 15.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.789 -2.518 15.557 1.00 0.00 H new ATOM 378 N ILE A 27 -2.896 -2.177 10.251 1.00 0.00 N ATOM 379 CA ILE A 27 -1.842 -3.171 10.097 1.00 0.00 C ATOM 380 C ILE A 27 -0.623 -2.576 9.398 1.00 0.00 C ATOM 381 O ILE A 27 0.517 -2.863 9.764 1.00 0.00 O ATOM 382 CB ILE A 27 -2.330 -4.394 9.298 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.511 -5.056 10.011 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.196 -5.388 9.103 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.218 -6.096 9.170 1.00 0.00 C ATOM 0 H ILE A 27 -3.754 -2.390 9.742 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.564 -3.492 11.101 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.663 -4.059 8.316 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.155 -5.523 10.929 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.227 -4.287 10.302 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.558 -6.246 8.537 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.383 -4.910 8.557 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.833 -5.722 10.075 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.044 -6.524 9.738 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.604 -5.630 8.264 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.516 -6.885 8.901 1.00 0.00 H new ATOM 397 N LEU A 28 -0.872 -1.744 8.393 1.00 0.00 N ATOM 398 CA LEU A 28 0.204 -1.106 7.644 1.00 0.00 C ATOM 399 C LEU A 28 0.906 -0.050 8.492 1.00 0.00 C ATOM 400 O LEU A 28 2.131 0.065 8.468 1.00 0.00 O ATOM 401 CB LEU A 28 -0.346 -0.468 6.366 1.00 0.00 C ATOM 402 CG LEU A 28 -1.119 -1.399 5.431 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.760 -0.607 4.302 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.203 -2.479 4.875 1.00 0.00 C ATOM 0 H LEU A 28 -1.810 -1.496 8.078 1.00 0.00 H new ATOM 0 HA LEU A 28 0.931 -1.872 7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.001 0.357 6.648 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.487 -0.038 5.811 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.910 -1.883 6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.306 -1.285 3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.449 0.128 4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.985 -0.095 3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.771 -3.132 4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.611 -2.015 4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.208 -3.066 5.696 1.00 0.00 H new ATOM 416 N GLU A 29 0.121 0.718 9.240 1.00 0.00 N ATOM 417 CA GLU A 29 0.668 1.764 10.096 1.00 0.00 C ATOM 418 C GLU A 29 1.646 1.180 11.111 1.00 0.00 C ATOM 419 O GLU A 29 2.750 1.694 11.293 1.00 0.00 O ATOM 420 CB GLU A 29 -0.460 2.500 10.824 1.00 0.00 C ATOM 421 CG GLU A 29 -0.992 3.701 10.061 1.00 0.00 C ATOM 422 CD GLU A 29 0.096 4.692 9.696 1.00 0.00 C ATOM 423 OE1 GLU A 29 0.696 4.539 8.611 1.00 0.00 O ATOM 424 OE2 GLU A 29 0.351 5.617 10.495 1.00 0.00 O ATOM 0 H GLU A 29 -0.895 0.636 9.271 1.00 0.00 H new ATOM 0 HA GLU A 29 1.205 2.471 9.464 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.279 1.804 11.007 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.099 2.830 11.798 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.486 3.359 9.152 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.748 4.204 10.664 1.00 0.00 H new ATOM 431 N ASP A 30 1.234 0.102 11.770 1.00 0.00 N ATOM 432 CA ASP A 30 2.072 -0.553 12.766 1.00 0.00 C ATOM 433 C ASP A 30 3.359 -1.074 12.135 1.00 0.00 C ATOM 434 O ASP A 30 4.426 -1.025 12.746 1.00 0.00 O ATOM 435 CB ASP A 30 1.311 -1.704 13.428 1.00 0.00 C ATOM 436 CG ASP A 30 1.987 -2.190 14.695 1.00 0.00 C ATOM 437 OD1 ASP A 30 2.225 -1.359 15.596 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.274 -3.401 14.787 1.00 0.00 O ATOM 0 H ASP A 30 0.324 -0.336 11.632 1.00 0.00 H new ATOM 0 HA ASP A 30 2.333 0.183 13.526 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.297 -1.379 13.662 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.226 -2.532 12.724 1.00 0.00 H new ATOM 443 N SER A 31 3.250 -1.575 10.909 1.00 0.00 N ATOM 444 CA SER A 31 4.404 -2.110 10.196 1.00 0.00 C ATOM 445 C SER A 31 5.351 -0.989 9.774 1.00 0.00 C ATOM 446 O SER A 31 6.565 -1.088 9.949 1.00 0.00 O ATOM 447 CB SER A 31 3.950 -2.899 8.966 1.00 0.00 C ATOM 448 OG SER A 31 3.740 -4.263 9.285 1.00 0.00 O ATOM 0 H SER A 31 2.374 -1.622 10.388 1.00 0.00 H new ATOM 0 HA SER A 31 4.938 -2.778 10.871 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.029 -2.468 8.573 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.701 -2.817 8.180 1.00 0.00 H new ATOM 0 HG SER A 31 2.796 -4.406 9.506 1.00 0.00 H new ATOM 454 N PHE A 32 4.785 0.077 9.219 1.00 0.00 N ATOM 455 CA PHE A 32 5.575 1.216 8.771 1.00 0.00 C ATOM 456 C PHE A 32 6.178 1.961 9.959 1.00 0.00 C ATOM 457 O PHE A 32 7.397 2.115 10.058 1.00 0.00 O ATOM 458 CB PHE A 32 4.712 2.171 7.943 1.00 0.00 C ATOM 459 CG PHE A 32 5.507 3.196 7.187 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.350 2.815 6.154 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.413 4.540 7.508 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.084 3.757 5.458 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.143 5.485 6.814 1.00 0.00 C ATOM 464 CZ PHE A 32 6.980 5.093 5.787 1.00 0.00 C ATOM 0 H PHE A 32 3.781 0.175 9.069 1.00 0.00 H new ATOM 0 HA PHE A 32 6.387 0.839 8.149 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.118 1.591 7.237 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.012 2.682 8.605 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.434 1.771 5.890 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.761 4.853 8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.739 3.447 4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.060 6.530 7.074 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.551 5.831 5.243 1.00 0.00 H new ATOM 474 N LEU A 33 5.317 2.422 10.859 1.00 0.00 N ATOM 475 CA LEU A 33 5.762 3.152 12.042 1.00 0.00 C ATOM 476 C LEU A 33 6.950 2.454 12.695 1.00 0.00 C ATOM 477 O LEU A 33 7.847 3.104 13.232 1.00 0.00 O ATOM 478 CB LEU A 33 4.617 3.280 13.047 1.00 0.00 C ATOM 479 CG LEU A 33 3.444 4.165 12.618 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.227 3.898 13.490 1.00 0.00 C ATOM 481 CD2 LEU A 33 3.834 5.634 12.678 1.00 0.00 C ATOM 0 H LEU A 33 4.306 2.304 10.793 1.00 0.00 H new ATOM 0 HA LEU A 33 6.075 4.148 11.729 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.234 2.282 13.261 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.021 3.673 13.980 1.00 0.00 H new ATOM 0 HG LEU A 33 3.187 3.920 11.587 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.403 4.536 13.170 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.934 2.852 13.395 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.470 4.114 14.530 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.988 6.248 12.370 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.118 5.894 13.698 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.676 5.815 12.010 1.00 0.00 H new ATOM 493 N LYS A 34 6.953 1.126 12.644 1.00 0.00 N ATOM 494 CA LYS A 34 8.033 0.338 13.227 1.00 0.00 C ATOM 495 C LYS A 34 9.209 0.232 12.263 1.00 0.00 C ATOM 496 O LYS A 34 10.361 0.126 12.685 1.00 0.00 O ATOM 497 CB LYS A 34 7.531 -1.060 13.595 1.00 0.00 C ATOM 498 CG LYS A 34 7.431 -2.001 12.407 1.00 0.00 C ATOM 499 CD LYS A 34 7.667 -3.445 12.819 1.00 0.00 C ATOM 500 CE LYS A 34 7.305 -4.409 11.700 1.00 0.00 C ATOM 501 NZ LYS A 34 8.365 -4.472 10.656 1.00 0.00 N ATOM 0 H LYS A 34 6.218 0.572 12.204 1.00 0.00 H new ATOM 0 HA LYS A 34 8.372 0.844 14.131 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.201 -1.494 14.337 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.551 -0.974 14.063 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.446 -1.908 11.950 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.162 -1.713 11.651 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.713 -3.580 13.093 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.074 -3.674 13.704 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.145 -5.404 12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.365 -4.099 11.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.080 -5.140 9.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.500 -3.528 10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.256 -4.792 11.085 1.00 0.00 H new ATOM 515 N SER A 35 8.913 0.260 10.969 1.00 0.00 N ATOM 516 CA SER A 35 9.947 0.162 9.944 1.00 0.00 C ATOM 517 C SER A 35 9.458 0.745 8.621 1.00 0.00 C ATOM 518 O SER A 35 8.654 0.132 7.919 1.00 0.00 O ATOM 519 CB SER A 35 10.365 -1.296 9.749 1.00 0.00 C ATOM 520 OG SER A 35 11.698 -1.384 9.278 1.00 0.00 O ATOM 0 H SER A 35 7.965 0.350 10.604 1.00 0.00 H new ATOM 0 HA SER A 35 10.810 0.738 10.277 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.273 -1.834 10.693 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.693 -1.779 9.040 1.00 0.00 H new ATOM 0 HG SER A 35 11.943 -2.326 9.163 1.00 0.00 H new ATOM 526 N SER A 36 9.950 1.935 8.289 1.00 0.00 N ATOM 527 CA SER A 36 9.561 2.604 7.053 1.00 0.00 C ATOM 528 C SER A 36 9.766 1.687 5.851 1.00 0.00 C ATOM 529 O SER A 36 8.926 1.622 4.954 1.00 0.00 O ATOM 530 CB SER A 36 10.367 3.891 6.870 1.00 0.00 C ATOM 531 OG SER A 36 10.347 4.677 8.048 1.00 0.00 O ATOM 0 H SER A 36 10.618 2.455 8.858 1.00 0.00 H new ATOM 0 HA SER A 36 8.502 2.853 7.121 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.397 3.645 6.611 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.957 4.465 6.039 1.00 0.00 H new ATOM 0 HG SER A 36 10.871 5.493 7.906 1.00 0.00 H new ATOM 537 N PHE A 37 10.891 0.977 5.841 1.00 0.00 N ATOM 538 CA PHE A 37 11.208 0.064 4.749 1.00 0.00 C ATOM 539 C PHE A 37 10.989 -1.386 5.173 1.00 0.00 C ATOM 540 O PHE A 37 11.807 -1.982 5.876 1.00 0.00 O ATOM 541 CB PHE A 37 12.656 0.263 4.294 1.00 0.00 C ATOM 542 CG PHE A 37 12.813 1.320 3.238 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.797 2.662 3.575 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.976 0.967 1.908 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.941 3.636 2.603 1.00 0.00 C ATOM 546 CE2 PHE A 37 13.122 1.936 0.932 1.00 0.00 C ATOM 547 CZ PHE A 37 13.104 3.272 1.282 1.00 0.00 C ATOM 0 H PHE A 37 11.597 1.017 6.576 1.00 0.00 H new ATOM 0 HA PHE A 37 10.540 0.285 3.916 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.266 0.530 5.157 1.00 0.00 H new ATOM 0 HB3 PHE A 37 13.041 -0.682 3.911 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.671 2.952 4.608 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.989 -0.077 1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.926 4.680 2.878 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.250 1.649 -0.101 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.217 4.031 0.522 1.00 0.00 H new ATOM 557 N PRO A 38 9.862 -1.966 4.736 1.00 0.00 N ATOM 558 CA PRO A 38 9.510 -3.352 5.058 1.00 0.00 C ATOM 559 C PRO A 38 10.415 -4.358 4.355 1.00 0.00 C ATOM 560 O PRO A 38 11.316 -3.980 3.603 1.00 0.00 O ATOM 561 CB PRO A 38 8.072 -3.480 4.547 1.00 0.00 C ATOM 562 CG PRO A 38 7.958 -2.453 3.475 1.00 0.00 C ATOM 563 CD PRO A 38 8.845 -1.314 3.896 1.00 0.00 C ATOM 0 HA PRO A 38 9.620 -3.564 6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.877 -4.480 4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.351 -3.301 5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.272 -2.857 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.926 -2.122 3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.293 -0.815 3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.291 -0.557 4.451 1.00 0.00 H new ATOM 571 N THR A 39 10.173 -5.641 4.605 1.00 0.00 N ATOM 572 CA THR A 39 10.966 -6.701 3.996 1.00 0.00 C ATOM 573 C THR A 39 10.075 -7.740 3.326 1.00 0.00 C ATOM 574 O THR A 39 8.921 -7.924 3.714 1.00 0.00 O ATOM 575 CB THR A 39 11.858 -7.403 5.038 1.00 0.00 C ATOM 576 OG1 THR A 39 12.807 -8.250 4.380 1.00 0.00 O ATOM 577 CG2 THR A 39 11.018 -8.228 6.002 1.00 0.00 C ATOM 0 H THR A 39 9.434 -5.971 5.225 1.00 0.00 H new ATOM 0 HA THR A 39 11.598 -6.230 3.244 1.00 0.00 H new ATOM 0 HB THR A 39 12.387 -6.637 5.605 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.371 -8.691 5.049 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.670 -8.714 6.728 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.317 -7.576 6.523 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.465 -8.986 5.446 1.00 0.00 H new ATOM 585 N GLN A 40 10.617 -8.417 2.319 1.00 0.00 N ATOM 586 CA GLN A 40 9.869 -9.438 1.595 1.00 0.00 C ATOM 587 C GLN A 40 8.949 -10.208 2.534 1.00 0.00 C ATOM 588 O GLN A 40 7.811 -10.523 2.186 1.00 0.00 O ATOM 589 CB GLN A 40 10.828 -10.403 0.895 1.00 0.00 C ATOM 590 CG GLN A 40 11.731 -9.730 -0.127 1.00 0.00 C ATOM 591 CD GLN A 40 10.992 -8.721 -0.984 1.00 0.00 C ATOM 592 OE1 GLN A 40 11.373 -7.553 -1.054 1.00 0.00 O ATOM 593 NE2 GLN A 40 9.928 -9.168 -1.640 1.00 0.00 N ATOM 0 H GLN A 40 11.571 -8.277 1.986 1.00 0.00 H new ATOM 0 HA GLN A 40 9.256 -8.939 0.845 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.447 -10.895 1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.249 -11.182 0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.550 -9.231 0.391 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.176 -10.490 -0.769 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.648 -10.145 -1.553 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.390 -8.534 -2.232 1.00 0.00 H new ATOM 602 N ALA A 41 9.448 -10.509 3.728 1.00 0.00 N ATOM 603 CA ALA A 41 8.671 -11.241 4.721 1.00 0.00 C ATOM 604 C ALA A 41 7.494 -10.410 5.219 1.00 0.00 C ATOM 605 O ALA A 41 6.340 -10.825 5.110 1.00 0.00 O ATOM 606 CB ALA A 41 9.558 -11.656 5.886 1.00 0.00 C ATOM 0 H ALA A 41 10.389 -10.257 4.032 1.00 0.00 H new ATOM 0 HA ALA A 41 8.273 -12.137 4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.964 -12.201 6.619 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.362 -12.296 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.985 -10.768 6.353 1.00 0.00 H new ATOM 612 N GLU A 42 7.794 -9.235 5.763 1.00 0.00 N ATOM 613 CA GLU A 42 6.759 -8.346 6.278 1.00 0.00 C ATOM 614 C GLU A 42 5.638 -8.167 5.260 1.00 0.00 C ATOM 615 O GLU A 42 4.512 -8.618 5.471 1.00 0.00 O ATOM 616 CB GLU A 42 7.358 -6.986 6.640 1.00 0.00 C ATOM 617 CG GLU A 42 6.363 -6.035 7.284 1.00 0.00 C ATOM 618 CD GLU A 42 5.562 -6.690 8.391 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.655 -7.488 8.076 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.843 -6.405 9.576 1.00 0.00 O ATOM 0 H GLU A 42 8.744 -8.877 5.859 1.00 0.00 H new ATOM 0 HA GLU A 42 6.340 -8.800 7.176 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.196 -7.137 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.759 -6.523 5.738 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.897 -5.175 7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.681 -5.658 6.522 1.00 0.00 H new ATOM 627 N LEU A 43 5.954 -7.504 4.153 1.00 0.00 N ATOM 628 CA LEU A 43 4.975 -7.263 3.099 1.00 0.00 C ATOM 629 C LEU A 43 4.115 -8.502 2.861 1.00 0.00 C ATOM 630 O LEU A 43 2.889 -8.444 2.946 1.00 0.00 O ATOM 631 CB LEU A 43 5.680 -6.861 1.802 1.00 0.00 C ATOM 632 CG LEU A 43 6.050 -5.384 1.669 1.00 0.00 C ATOM 633 CD1 LEU A 43 6.947 -5.165 0.462 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.796 -4.528 1.566 1.00 0.00 C ATOM 0 H LEU A 43 6.881 -7.124 3.962 1.00 0.00 H new ATOM 0 HA LEU A 43 4.326 -6.448 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.591 -7.453 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.037 -7.131 0.964 1.00 0.00 H new ATOM 0 HG LEU A 43 6.598 -5.085 2.562 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.200 -4.108 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.860 -5.749 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.425 -5.481 -0.441 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.078 -3.479 1.472 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.221 -4.829 0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.190 -4.662 2.462 1.00 0.00 H new ATOM 646 N ASP A 44 4.767 -9.620 2.564 1.00 0.00 N ATOM 647 CA ASP A 44 4.064 -10.873 2.317 1.00 0.00 C ATOM 648 C ASP A 44 2.901 -11.043 3.290 1.00 0.00 C ATOM 649 O ASP A 44 1.797 -11.421 2.894 1.00 0.00 O ATOM 650 CB ASP A 44 5.026 -12.056 2.441 1.00 0.00 C ATOM 651 CG ASP A 44 4.544 -13.275 1.679 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.449 -13.782 2.001 1.00 0.00 O ATOM 653 OD2 ASP A 44 5.263 -13.724 0.761 1.00 0.00 O ATOM 0 H ASP A 44 5.782 -9.684 2.488 1.00 0.00 H new ATOM 0 HA ASP A 44 3.666 -10.844 1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 44 6.008 -11.763 2.069 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.148 -12.313 3.493 1.00 0.00 H new ATOM 658 N ARG A 45 3.157 -10.764 4.564 1.00 0.00 N ATOM 659 CA ARG A 45 2.131 -10.889 5.594 1.00 0.00 C ATOM 660 C ARG A 45 1.172 -9.703 5.552 1.00 0.00 C ATOM 661 O ARG A 45 0.008 -9.819 5.939 1.00 0.00 O ATOM 662 CB ARG A 45 2.777 -10.988 6.977 1.00 0.00 C ATOM 663 CG ARG A 45 1.960 -11.791 7.974 1.00 0.00 C ATOM 664 CD ARG A 45 2.737 -12.043 9.257 1.00 0.00 C ATOM 665 NE ARG A 45 2.860 -10.835 10.069 1.00 0.00 N ATOM 666 CZ ARG A 45 3.834 -9.944 9.919 1.00 0.00 C ATOM 667 NH1 ARG A 45 4.764 -10.126 8.992 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.878 -8.869 10.697 1.00 0.00 N ATOM 0 H ARG A 45 4.065 -10.450 4.908 1.00 0.00 H new ATOM 0 HA ARG A 45 1.564 -11.799 5.399 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.762 -11.444 6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.929 -9.983 7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.038 -11.257 8.205 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.673 -12.743 7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.238 -12.820 9.836 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.731 -12.417 9.011 1.00 0.00 H new ATOM 0 HE ARG A 45 2.159 -10.666 10.791 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.732 -10.951 8.393 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.511 -9.441 8.878 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.164 -8.727 11.411 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.626 -8.186 10.581 1.00 0.00 H new ATOM 682 N LEU A 46 1.667 -8.564 5.081 1.00 0.00 N ATOM 683 CA LEU A 46 0.854 -7.356 4.988 1.00 0.00 C ATOM 684 C LEU A 46 -0.295 -7.547 4.002 1.00 0.00 C ATOM 685 O LEU A 46 -1.464 -7.444 4.370 1.00 0.00 O ATOM 686 CB LEU A 46 1.717 -6.168 4.560 1.00 0.00 C ATOM 687 CG LEU A 46 2.803 -5.738 5.546 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.608 -4.578 4.982 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.188 -5.361 6.887 1.00 0.00 C ATOM 0 H LEU A 46 2.628 -8.451 4.757 1.00 0.00 H new ATOM 0 HA LEU A 46 0.433 -7.155 5.973 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.193 -6.414 3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.062 -5.316 4.377 1.00 0.00 H new ATOM 0 HG LEU A 46 3.478 -6.580 5.702 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.376 -4.286 5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.080 -4.883 4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.946 -3.733 4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.976 -5.058 7.576 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.490 -4.536 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.657 -6.220 7.298 1.00 0.00 H new ATOM 701 N ARG A 47 0.049 -7.825 2.749 1.00 0.00 N ATOM 702 CA ARG A 47 -0.953 -8.032 1.710 1.00 0.00 C ATOM 703 C ARG A 47 -2.092 -8.910 2.220 1.00 0.00 C ATOM 704 O ARG A 47 -3.236 -8.467 2.317 1.00 0.00 O ATOM 705 CB ARG A 47 -0.315 -8.672 0.476 1.00 0.00 C ATOM 706 CG ARG A 47 0.723 -7.790 -0.198 1.00 0.00 C ATOM 707 CD ARG A 47 1.526 -8.566 -1.231 1.00 0.00 C ATOM 708 NE ARG A 47 1.969 -9.860 -0.721 1.00 0.00 N ATOM 709 CZ ARG A 47 1.248 -10.971 -0.812 1.00 0.00 C ATOM 710 NH1 ARG A 47 0.055 -10.946 -1.393 1.00 0.00 N ATOM 711 NH2 ARG A 47 1.718 -12.112 -0.324 1.00 0.00 N ATOM 0 H ARG A 47 1.013 -7.912 2.429 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.362 -7.059 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.153 -9.613 0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.097 -8.913 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.228 -6.946 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.396 -7.379 0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.919 -8.717 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.394 -7.979 -1.531 1.00 0.00 H new ATOM 0 HE ARG A 47 2.882 -9.914 -0.270 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.310 -10.072 -1.771 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.497 -11.801 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.635 -12.137 0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.162 -12.964 -0.395 1.00 0.00 H new ATOM 725 N VAL A 48 -1.770 -10.158 2.544 1.00 0.00 N ATOM 726 CA VAL A 48 -2.765 -11.100 3.044 1.00 0.00 C ATOM 727 C VAL A 48 -3.513 -10.525 4.242 1.00 0.00 C ATOM 728 O VAL A 48 -4.743 -10.506 4.269 1.00 0.00 O ATOM 729 CB VAL A 48 -2.118 -12.437 3.451 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.891 -12.197 4.314 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.126 -13.318 4.175 1.00 0.00 C ATOM 0 H VAL A 48 -0.827 -10.541 2.469 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.469 -11.278 2.231 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.799 -12.956 2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.448 -13.154 4.591 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.163 -11.608 3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.180 -11.656 5.215 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.652 -14.259 4.455 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.478 -12.807 5.072 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.971 -13.520 3.517 1.00 0.00 H new ATOM 741 N GLU A 49 -2.760 -10.055 5.233 1.00 0.00 N ATOM 742 CA GLU A 49 -3.351 -9.479 6.434 1.00 0.00 C ATOM 743 C GLU A 49 -4.422 -8.452 6.075 1.00 0.00 C ATOM 744 O GLU A 49 -5.601 -8.634 6.380 1.00 0.00 O ATOM 745 CB GLU A 49 -2.271 -8.824 7.298 1.00 0.00 C ATOM 746 CG GLU A 49 -1.481 -9.813 8.138 1.00 0.00 C ATOM 747 CD GLU A 49 -0.164 -9.243 8.626 1.00 0.00 C ATOM 748 OE1 GLU A 49 0.463 -8.471 7.871 1.00 0.00 O ATOM 749 OE2 GLU A 49 0.240 -9.569 9.763 1.00 0.00 O ATOM 0 H GLU A 49 -1.740 -10.062 5.227 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.819 -10.285 6.999 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.583 -8.278 6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.739 -8.093 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.081 -10.116 8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.289 -10.711 7.550 1.00 0.00 H new ATOM 756 N THR A 50 -4.002 -7.371 5.425 1.00 0.00 N ATOM 757 CA THR A 50 -4.923 -6.314 5.025 1.00 0.00 C ATOM 758 C THR A 50 -5.736 -6.726 3.803 1.00 0.00 C ATOM 759 O THR A 50 -6.633 -6.003 3.369 1.00 0.00 O ATOM 760 CB THR A 50 -4.174 -5.005 4.711 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.253 -5.213 3.634 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.423 -4.505 5.936 1.00 0.00 C ATOM 0 H THR A 50 -3.030 -7.204 5.164 1.00 0.00 H new ATOM 0 HA THR A 50 -5.596 -6.147 5.866 1.00 0.00 H new ATOM 0 HB THR A 50 -4.908 -4.253 4.421 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.561 -5.848 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.902 -3.580 5.691 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.129 -4.320 6.745 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.699 -5.257 6.251 1.00 0.00 H new ATOM 770 N LYS A 51 -5.418 -7.893 3.253 1.00 0.00 N ATOM 771 CA LYS A 51 -6.121 -8.403 2.082 1.00 0.00 C ATOM 772 C LYS A 51 -5.973 -7.449 0.901 1.00 0.00 C ATOM 773 O LYS A 51 -6.946 -7.153 0.205 1.00 0.00 O ATOM 774 CB LYS A 51 -7.602 -8.612 2.401 1.00 0.00 C ATOM 775 CG LYS A 51 -7.854 -9.685 3.448 1.00 0.00 C ATOM 776 CD LYS A 51 -7.923 -11.067 2.823 1.00 0.00 C ATOM 777 CE LYS A 51 -8.347 -12.117 3.839 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.243 -12.457 4.779 1.00 0.00 N ATOM 0 H LYS A 51 -4.678 -8.503 3.600 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.677 -9.361 1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.026 -7.670 2.749 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.128 -8.880 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.059 -9.661 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.787 -9.474 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.629 -11.057 1.992 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.949 -11.330 2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.205 -11.751 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.670 -13.018 3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.951 -13.444 4.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.434 -11.826 4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.572 -12.339 5.758 1.00 0.00 H new ATOM 792 N LEU A 52 -4.753 -6.973 0.679 1.00 0.00 N ATOM 793 CA LEU A 52 -4.479 -6.054 -0.420 1.00 0.00 C ATOM 794 C LEU A 52 -3.414 -6.622 -1.352 1.00 0.00 C ATOM 795 O LEU A 52 -2.598 -7.448 -0.947 1.00 0.00 O ATOM 796 CB LEU A 52 -4.027 -4.698 0.124 1.00 0.00 C ATOM 797 CG LEU A 52 -5.087 -3.886 0.871 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.432 -2.804 1.717 1.00 0.00 C ATOM 799 CD2 LEU A 52 -6.076 -3.274 -0.111 1.00 0.00 C ATOM 0 H LEU A 52 -3.938 -7.208 1.245 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.399 -5.922 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.184 -4.861 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.660 -4.099 -0.709 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.632 -4.556 1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.201 -2.237 2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.763 -3.265 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.862 -2.134 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.824 -2.700 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.545 -2.616 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.568 -4.067 -0.674 1.00 0.00 H new ATOM 811 N SER A 53 -3.427 -6.170 -2.603 1.00 0.00 N ATOM 812 CA SER A 53 -2.463 -6.635 -3.594 1.00 0.00 C ATOM 813 C SER A 53 -1.040 -6.277 -3.176 1.00 0.00 C ATOM 814 O SER A 53 -0.824 -5.647 -2.139 1.00 0.00 O ATOM 815 CB SER A 53 -2.772 -6.026 -4.962 1.00 0.00 C ATOM 816 OG SER A 53 -3.921 -6.624 -5.538 1.00 0.00 O ATOM 0 H SER A 53 -4.094 -5.483 -2.954 1.00 0.00 H new ATOM 0 HA SER A 53 -2.542 -7.720 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.930 -4.952 -4.859 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.917 -6.160 -5.625 1.00 0.00 H new ATOM 0 HG SER A 53 -4.099 -6.216 -6.411 1.00 0.00 H new ATOM 822 N ARG A 54 -0.071 -6.684 -3.989 1.00 0.00 N ATOM 823 CA ARG A 54 1.331 -6.409 -3.704 1.00 0.00 C ATOM 824 C ARG A 54 1.740 -5.045 -4.251 1.00 0.00 C ATOM 825 O ARG A 54 2.483 -4.303 -3.607 1.00 0.00 O ATOM 826 CB ARG A 54 2.220 -7.499 -4.306 1.00 0.00 C ATOM 827 CG ARG A 54 3.576 -6.993 -4.771 1.00 0.00 C ATOM 828 CD ARG A 54 4.401 -6.466 -3.608 1.00 0.00 C ATOM 829 NE ARG A 54 5.107 -7.536 -2.909 1.00 0.00 N ATOM 830 CZ ARG A 54 6.289 -8.008 -3.289 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.894 -7.507 -4.358 1.00 0.00 N ATOM 832 NH2 ARG A 54 6.868 -8.983 -2.601 1.00 0.00 N ATOM 0 H ARG A 54 -0.232 -7.206 -4.851 1.00 0.00 H new ATOM 0 HA ARG A 54 1.460 -6.401 -2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.370 -8.284 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.702 -7.953 -5.151 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.117 -7.800 -5.266 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.438 -6.202 -5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.122 -5.736 -3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.749 -5.944 -2.908 1.00 0.00 H new ATOM 0 HE ARG A 54 4.668 -7.944 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.452 -6.758 -4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.802 -7.871 -4.648 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.406 -9.371 -1.779 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.776 -9.344 -2.894 1.00 0.00 H new ATOM 846 N ARG A 55 1.251 -4.720 -5.444 1.00 0.00 N ATOM 847 CA ARG A 55 1.566 -3.446 -6.078 1.00 0.00 C ATOM 848 C ARG A 55 0.931 -2.287 -5.315 1.00 0.00 C ATOM 849 O ARG A 55 1.548 -1.239 -5.134 1.00 0.00 O ATOM 850 CB ARG A 55 1.083 -3.442 -7.529 1.00 0.00 C ATOM 851 CG ARG A 55 1.212 -2.088 -8.211 1.00 0.00 C ATOM 852 CD ARG A 55 1.075 -2.209 -9.720 1.00 0.00 C ATOM 853 NE ARG A 55 2.211 -2.905 -10.321 1.00 0.00 N ATOM 854 CZ ARG A 55 2.213 -3.370 -11.564 1.00 0.00 C ATOM 855 NH1 ARG A 55 1.147 -3.214 -12.336 1.00 0.00 N ATOM 856 NH2 ARG A 55 3.286 -3.991 -12.039 1.00 0.00 N ATOM 0 H ARG A 55 0.635 -5.322 -5.990 1.00 0.00 H new ATOM 0 HA ARG A 55 2.648 -3.318 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.652 -4.180 -8.094 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.039 -3.755 -7.556 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.447 -1.412 -7.828 1.00 0.00 H new ATOM 0 HG3 ARG A 55 2.178 -1.647 -7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.155 -2.744 -9.958 1.00 0.00 H new ATOM 0 HD3 ARG A 55 0.988 -1.214 -10.157 1.00 0.00 H new ATOM 0 HE ARG A 55 3.048 -3.041 -9.754 1.00 0.00 H new ATOM 0 HH11 ARG A 55 0.322 -2.735 -11.975 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.152 -3.573 -13.291 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.109 -4.111 -11.449 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.287 -4.348 -12.994 1.00 0.00 H new ATOM 870 N GLU A 56 -0.307 -2.484 -4.873 1.00 0.00 N ATOM 871 CA GLU A 56 -1.025 -1.455 -4.131 1.00 0.00 C ATOM 872 C GLU A 56 -0.186 -0.938 -2.965 1.00 0.00 C ATOM 873 O GLU A 56 0.201 0.231 -2.937 1.00 0.00 O ATOM 874 CB GLU A 56 -2.356 -2.004 -3.611 1.00 0.00 C ATOM 875 CG GLU A 56 -3.508 -1.834 -4.588 1.00 0.00 C ATOM 876 CD GLU A 56 -3.526 -0.463 -5.234 1.00 0.00 C ATOM 877 OE1 GLU A 56 -3.366 0.539 -4.507 1.00 0.00 O ATOM 878 OE2 GLU A 56 -3.702 -0.393 -6.469 1.00 0.00 O ATOM 0 H GLU A 56 -0.833 -3.346 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.222 -0.626 -4.810 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.238 -3.063 -3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.606 -1.502 -2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.437 -2.596 -5.364 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.450 -1.998 -4.065 1.00 0.00 H new ATOM 885 N ILE A 57 0.089 -1.815 -2.007 1.00 0.00 N ATOM 886 CA ILE A 57 0.881 -1.448 -0.841 1.00 0.00 C ATOM 887 C ILE A 57 2.175 -0.753 -1.252 1.00 0.00 C ATOM 888 O ILE A 57 2.570 0.250 -0.657 1.00 0.00 O ATOM 889 CB ILE A 57 1.226 -2.680 0.017 1.00 0.00 C ATOM 890 CG1 ILE A 57 -0.052 -3.317 0.568 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.162 -2.291 1.152 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.185 -4.639 1.265 1.00 0.00 C ATOM 0 H ILE A 57 -0.225 -2.785 -2.015 1.00 0.00 H new ATOM 0 HA ILE A 57 0.273 -0.762 -0.251 1.00 0.00 H new ATOM 0 HB ILE A 57 1.734 -3.412 -0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.521 -2.625 1.268 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.756 -3.468 -0.251 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.396 -3.173 1.749 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.082 -1.877 0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.679 -1.544 1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.763 -5.033 1.630 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.626 -5.347 0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.864 -4.491 2.105 1.00 0.00 H new ATOM 904 N ASP A 58 2.832 -1.291 -2.275 1.00 0.00 N ATOM 905 CA ASP A 58 4.079 -0.721 -2.769 1.00 0.00 C ATOM 906 C ASP A 58 3.992 0.800 -2.837 1.00 0.00 C ATOM 907 O ASP A 58 4.912 1.505 -2.423 1.00 0.00 O ATOM 908 CB ASP A 58 4.413 -1.288 -4.149 1.00 0.00 C ATOM 909 CG ASP A 58 5.904 -1.318 -4.418 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.643 -1.907 -3.602 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.334 -0.750 -5.445 1.00 0.00 O ATOM 0 H ASP A 58 2.520 -2.122 -2.778 1.00 0.00 H new ATOM 0 HA ASP A 58 4.873 -0.990 -2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.012 -2.298 -4.230 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.921 -0.687 -4.914 1.00 0.00 H new ATOM 916 N SER A 59 2.879 1.300 -3.367 1.00 0.00 N ATOM 917 CA SER A 59 2.673 2.739 -3.495 1.00 0.00 C ATOM 918 C SER A 59 2.418 3.374 -2.132 1.00 0.00 C ATOM 919 O SER A 59 3.041 4.375 -1.776 1.00 0.00 O ATOM 920 CB SER A 59 1.499 3.025 -4.433 1.00 0.00 C ATOM 921 OG SER A 59 1.164 4.403 -4.425 1.00 0.00 O ATOM 0 H SER A 59 2.107 0.731 -3.714 1.00 0.00 H new ATOM 0 HA SER A 59 3.579 3.176 -3.915 1.00 0.00 H new ATOM 0 HB2 SER A 59 1.755 2.716 -5.446 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.634 2.435 -4.129 1.00 0.00 H new ATOM 0 HG SER A 59 0.412 4.560 -5.033 1.00 0.00 H new ATOM 927 N TRP A 60 1.499 2.787 -1.376 1.00 0.00 N ATOM 928 CA TRP A 60 1.158 3.296 -0.051 1.00 0.00 C ATOM 929 C TRP A 60 2.416 3.652 0.734 1.00 0.00 C ATOM 930 O TRP A 60 2.566 4.779 1.206 1.00 0.00 O ATOM 931 CB TRP A 60 0.339 2.260 0.721 1.00 0.00 C ATOM 932 CG TRP A 60 -0.250 2.795 1.990 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.383 3.546 2.117 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.269 2.623 3.314 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.601 3.850 3.438 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.602 3.295 4.193 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.383 1.965 3.842 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.391 3.328 5.571 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.591 1.998 5.207 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.707 2.674 6.058 1.00 0.00 C ATOM 0 H TRP A 60 0.976 1.958 -1.657 1.00 0.00 H new ATOM 0 HA TRP A 60 0.562 4.199 -0.178 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.464 1.893 0.082 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.975 1.406 0.956 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.015 3.856 1.298 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.381 4.400 3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.069 1.440 3.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.069 3.851 6.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.450 1.494 5.625 1.00 0.00 H new ATOM 0 HH2 TRP A 60 0.897 2.679 7.121 1.00 0.00 H new ATOM 951 N PHE A 61 3.320 2.687 0.867 1.00 0.00 N ATOM 952 CA PHE A 61 4.565 2.900 1.595 1.00 0.00 C ATOM 953 C PHE A 61 5.396 4.001 0.942 1.00 0.00 C ATOM 954 O PHE A 61 5.841 4.935 1.606 1.00 0.00 O ATOM 955 CB PHE A 61 5.373 1.604 1.656 1.00 0.00 C ATOM 956 CG PHE A 61 4.987 0.708 2.798 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.832 -0.054 2.738 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.778 0.630 3.932 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.473 -0.879 3.787 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.424 -0.194 4.986 1.00 0.00 C ATOM 961 CZ PHE A 61 4.270 -0.949 4.913 1.00 0.00 C ATOM 0 H PHE A 61 3.213 1.749 0.480 1.00 0.00 H new ATOM 0 HA PHE A 61 4.315 3.212 2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.244 1.061 0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.432 1.849 1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.204 -0.003 1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.681 1.219 3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.570 -1.468 3.726 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.050 -0.247 5.865 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.991 -1.593 5.734 1.00 0.00 H new ATOM 971 N SER A 62 5.600 3.882 -0.366 1.00 0.00 N ATOM 972 CA SER A 62 6.382 4.863 -1.111 1.00 0.00 C ATOM 973 C SER A 62 6.009 6.282 -0.693 1.00 0.00 C ATOM 974 O SER A 62 6.880 7.104 -0.407 1.00 0.00 O ATOM 975 CB SER A 62 6.161 4.687 -2.614 1.00 0.00 C ATOM 976 OG SER A 62 7.062 3.738 -3.155 1.00 0.00 O ATOM 0 H SER A 62 5.235 3.116 -0.932 1.00 0.00 H new ATOM 0 HA SER A 62 7.436 4.700 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.136 4.366 -2.799 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.291 5.645 -3.118 1.00 0.00 H new ATOM 0 HG SER A 62 6.675 2.841 -3.083 1.00 0.00 H new ATOM 982 N GLU A 63 4.710 6.562 -0.660 1.00 0.00 N ATOM 983 CA GLU A 63 4.223 7.882 -0.278 1.00 0.00 C ATOM 984 C GLU A 63 4.315 8.080 1.232 1.00 0.00 C ATOM 985 O GLU A 63 4.869 9.071 1.706 1.00 0.00 O ATOM 986 CB GLU A 63 2.777 8.070 -0.742 1.00 0.00 C ATOM 987 CG GLU A 63 2.658 8.645 -2.143 1.00 0.00 C ATOM 988 CD GLU A 63 1.405 8.179 -2.860 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.295 8.518 -2.398 1.00 0.00 O ATOM 990 OE2 GLU A 63 1.536 7.477 -3.883 1.00 0.00 O ATOM 0 H GLU A 63 3.976 5.893 -0.893 1.00 0.00 H new ATOM 0 HA GLU A 63 4.852 8.628 -0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.265 7.108 -0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.263 8.729 -0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.656 9.734 -2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.534 8.358 -2.725 1.00 0.00 H new ATOM 997 N ARG A 64 3.765 7.130 1.982 1.00 0.00 N ATOM 998 CA ARG A 64 3.781 7.199 3.438 1.00 0.00 C ATOM 999 C ARG A 64 5.113 7.749 3.940 1.00 0.00 C ATOM 1000 O ARG A 64 5.181 8.361 5.005 1.00 0.00 O ATOM 1001 CB ARG A 64 3.528 5.815 4.038 1.00 0.00 C ATOM 1002 CG ARG A 64 2.792 5.854 5.367 1.00 0.00 C ATOM 1003 CD ARG A 64 1.345 6.287 5.191 1.00 0.00 C ATOM 1004 NE ARG A 64 0.703 6.585 6.467 1.00 0.00 N ATOM 1005 CZ ARG A 64 -0.558 6.989 6.579 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -1.307 7.143 5.496 1.00 0.00 N ATOM 1007 NH2 ARG A 64 -1.072 7.241 7.776 1.00 0.00 N ATOM 0 H ARG A 64 3.303 6.303 1.605 1.00 0.00 H new ATOM 0 HA ARG A 64 2.986 7.874 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.951 5.221 3.330 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.483 5.308 4.176 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.824 4.868 5.831 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.299 6.541 6.044 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.306 7.169 4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.790 5.499 4.682 1.00 0.00 H new ATOM 0 HE ARG A 64 1.252 6.477 7.320 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.916 6.951 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.275 7.453 5.585 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.499 7.125 8.612 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -2.040 7.551 7.860 1.00 0.00 H new ATOM 1021 N ARG A 65 6.170 7.524 3.166 1.00 0.00 N ATOM 1022 CA ARG A 65 7.501 7.995 3.533 1.00 0.00 C ATOM 1023 C ARG A 65 7.585 9.514 3.433 1.00 0.00 C ATOM 1024 O ARG A 65 8.136 10.175 4.314 1.00 0.00 O ATOM 1025 CB ARG A 65 8.558 7.352 2.633 1.00 0.00 C ATOM 1026 CG ARG A 65 9.102 6.041 3.173 1.00 0.00 C ATOM 1027 CD ARG A 65 10.341 5.596 2.411 1.00 0.00 C ATOM 1028 NE ARG A 65 11.388 6.613 2.425 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.133 6.886 3.491 1.00 0.00 C ATOM 1030 NH1 ARG A 65 11.950 6.219 4.622 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.066 7.825 3.425 1.00 0.00 N ATOM 0 H ARG A 65 6.131 7.019 2.281 1.00 0.00 H new ATOM 0 HA ARG A 65 7.691 7.706 4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.126 7.178 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.384 8.051 2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.344 6.154 4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.334 5.271 3.103 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.725 4.675 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.070 5.369 1.380 1.00 0.00 H new ATOM 0 HE ARG A 65 11.557 7.143 1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.235 5.493 4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.524 6.432 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.212 8.338 2.556 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.638 8.034 4.243 1.00 0.00 H new