USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 Single : A 27 GLN : amide:sc= -0.0719 K(o=-0.072,f=-0.77) USER MOD Single : A 32 THR OG1 : rot -76:sc= -3.3! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.718 K(o=-0.72,f=-4.1!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 177:sc= -1.29! USER MOD Single : A 48 ASN : amide:sc= -3.19! C(o=-3.2!,f=-4.3!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.435 F(o=-3.5!,f=-0.43) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 18:sc= 0.739 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.777 17.496 1.941 1.00 0.00 N ATOM 344 CA GLN A 27 -8.691 17.301 2.892 1.00 0.00 C ATOM 345 C GLN A 27 -7.642 16.371 2.288 1.00 0.00 C ATOM 346 O GLN A 27 -6.447 16.678 2.276 1.00 0.00 O ATOM 347 CB GLN A 27 -9.237 16.703 4.190 1.00 0.00 C ATOM 348 CG GLN A 27 -10.077 17.750 4.927 1.00 0.00 C ATOM 349 CD GLN A 27 -9.169 18.707 5.693 1.00 0.00 C ATOM 350 OE1 GLN A 27 -8.209 18.275 6.334 1.00 0.00 O ATOM 351 NE2 GLN A 27 -9.415 19.989 5.668 1.00 0.00 N ATOM 0 HA GLN A 27 -8.230 18.263 3.114 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.844 15.825 3.970 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.414 16.371 4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.686 18.306 4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.763 17.258 5.616 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.210 20.346 5.137 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.812 20.634 6.179 1.00 0.00 H new ATOM 360 N LEU A 28 -8.106 15.237 1.775 1.00 0.00 N ATOM 361 CA LEU A 28 -7.221 14.262 1.156 1.00 0.00 C ATOM 362 C LEU A 28 -6.212 14.937 0.226 1.00 0.00 C ATOM 363 O LEU A 28 -5.002 14.806 0.401 1.00 0.00 O ATOM 364 CB LEU A 28 -8.073 13.309 0.323 1.00 0.00 C ATOM 365 CG LEU A 28 -8.272 11.989 1.051 1.00 0.00 C ATOM 366 CD1 LEU A 28 -9.262 11.137 0.251 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.931 11.255 1.174 1.00 0.00 C ATOM 0 H LEU A 28 -9.091 14.972 1.776 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.675 13.738 1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.041 13.765 0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.593 13.130 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.662 12.170 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.417 10.185 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.213 11.664 0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.862 10.955 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.080 10.310 1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.530 11.060 0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.228 11.872 1.734 1.00 0.00 H new ATOM 379 N ARG A 29 -6.731 15.639 -0.778 1.00 0.00 N ATOM 380 CA ARG A 29 -5.886 16.315 -1.761 1.00 0.00 C ATOM 381 C ARG A 29 -5.138 17.499 -1.157 1.00 0.00 C ATOM 382 O ARG A 29 -4.137 17.954 -1.708 1.00 0.00 O ATOM 383 CB ARG A 29 -6.737 16.791 -2.939 1.00 0.00 C ATOM 384 CG ARG A 29 -7.211 18.226 -2.696 1.00 0.00 C ATOM 385 CD ARG A 29 -8.534 18.445 -3.421 1.00 0.00 C ATOM 386 NE ARG A 29 -8.391 18.132 -4.838 1.00 0.00 N ATOM 387 CZ ARG A 29 -9.443 17.793 -5.575 1.00 0.00 C ATOM 388 NH1 ARG A 29 -10.629 17.742 -5.035 1.00 0.00 N ATOM 389 NH2 ARG A 29 -9.287 17.514 -6.841 1.00 0.00 N ATOM 0 H ARG A 29 -7.732 15.755 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.144 15.594 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.157 16.742 -3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.596 16.132 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.334 18.406 -1.628 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.464 18.934 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.307 17.817 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.856 19.479 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.468 18.174 -5.270 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.749 17.962 -4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.436 17.482 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.359 17.557 -7.262 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.093 17.253 -7.409 1.00 0.00 H new ATOM 403 N GLU A 30 -5.630 18.008 -0.039 1.00 0.00 N ATOM 404 CA GLU A 30 -4.988 19.153 0.600 1.00 0.00 C ATOM 405 C GLU A 30 -3.791 18.709 1.426 1.00 0.00 C ATOM 406 O GLU A 30 -2.902 19.506 1.727 1.00 0.00 O ATOM 407 CB GLU A 30 -5.986 19.880 1.503 1.00 0.00 C ATOM 408 CG GLU A 30 -6.954 20.709 0.655 1.00 0.00 C ATOM 409 CD GLU A 30 -7.065 22.118 1.228 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.766 22.281 2.213 1.00 0.00 O ATOM 411 OE2 GLU A 30 -6.445 23.012 0.675 1.00 0.00 O ATOM 0 H GLU A 30 -6.458 17.656 0.441 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.645 19.829 -0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.541 19.157 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.454 20.528 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.603 20.752 -0.376 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.935 20.235 0.638 1.00 0.00 H new ATOM 418 N ILE A 31 -3.780 17.439 1.797 1.00 0.00 N ATOM 419 CA ILE A 31 -2.690 16.904 2.601 1.00 0.00 C ATOM 420 C ILE A 31 -1.672 16.179 1.744 1.00 0.00 C ATOM 421 O ILE A 31 -0.468 16.413 1.843 1.00 0.00 O ATOM 422 CB ILE A 31 -3.246 15.930 3.628 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.344 16.619 4.430 1.00 0.00 C ATOM 424 CG2 ILE A 31 -2.124 15.487 4.561 1.00 0.00 C ATOM 425 CD1 ILE A 31 -5.237 15.565 5.086 1.00 0.00 C ATOM 0 H ILE A 31 -4.506 16.764 1.558 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.197 17.742 3.094 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.661 15.057 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.903 17.262 5.192 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.938 17.259 3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.519 14.789 5.299 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.341 14.998 3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.710 16.357 5.070 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.022 16.059 5.659 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.689 14.940 4.315 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.638 14.944 5.752 1.00 0.00 H new ATOM 437 N THR A 32 -2.174 15.283 0.927 1.00 0.00 N ATOM 438 CA THR A 32 -1.325 14.481 0.061 1.00 0.00 C ATOM 439 C THR A 32 -1.016 15.205 -1.244 1.00 0.00 C ATOM 440 O THR A 32 0.090 15.100 -1.774 1.00 0.00 O ATOM 441 CB THR A 32 -2.036 13.170 -0.247 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.943 13.375 -1.320 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.806 12.706 0.987 1.00 0.00 C ATOM 0 H THR A 32 -3.171 15.086 0.840 1.00 0.00 H new ATOM 0 HA THR A 32 -0.382 14.297 0.576 1.00 0.00 H new ATOM 0 HB THR A 32 -1.304 12.411 -0.523 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.737 13.847 -0.992 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.315 11.768 0.767 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.112 12.557 1.814 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.542 13.462 1.262 1.00 0.00 H new ATOM 451 N GLY A 33 -1.997 15.930 -1.763 1.00 0.00 N ATOM 452 CA GLY A 33 -1.804 16.654 -3.017 1.00 0.00 C ATOM 453 C GLY A 33 -1.877 15.695 -4.197 1.00 0.00 C ATOM 454 O GLY A 33 -1.145 15.838 -5.176 1.00 0.00 O ATOM 0 H GLY A 33 -2.922 16.034 -1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.566 17.427 -3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.838 17.158 -3.009 1.00 0.00 H new ATOM 458 N ILE A 34 -2.752 14.706 -4.080 1.00 0.00 N ATOM 459 CA ILE A 34 -2.906 13.703 -5.126 1.00 0.00 C ATOM 460 C ILE A 34 -4.075 14.041 -6.047 1.00 0.00 C ATOM 461 O ILE A 34 -5.013 14.733 -5.652 1.00 0.00 O ATOM 462 CB ILE A 34 -3.133 12.339 -4.480 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.027 12.103 -3.425 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.141 11.251 -5.562 1.00 0.00 C ATOM 465 CD1 ILE A 34 -0.939 11.162 -3.938 1.00 0.00 C ATOM 0 H ILE A 34 -3.364 14.576 -3.275 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.998 13.685 -5.729 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.100 12.303 -3.978 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.580 13.058 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.471 11.686 -2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.303 10.278 -5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.942 11.452 -6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.184 11.249 -6.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.183 11.024 -3.165 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.381 10.198 -4.189 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.476 11.591 -4.826 1.00 0.00 H new ATOM 477 N GLN A 35 -4.003 13.542 -7.275 1.00 0.00 N ATOM 478 CA GLN A 35 -5.049 13.782 -8.261 1.00 0.00 C ATOM 479 C GLN A 35 -5.626 12.456 -8.744 1.00 0.00 C ATOM 480 O GLN A 35 -6.176 12.367 -9.841 1.00 0.00 O ATOM 481 CB GLN A 35 -4.479 14.557 -9.451 1.00 0.00 C ATOM 482 CG GLN A 35 -4.146 15.986 -9.019 1.00 0.00 C ATOM 483 CD GLN A 35 -2.734 16.349 -9.469 1.00 0.00 C ATOM 484 OE1 GLN A 35 -1.810 16.378 -8.656 1.00 0.00 O ATOM 485 NE2 GLN A 35 -2.512 16.632 -10.724 1.00 0.00 N ATOM 0 H GLN A 35 -3.230 12.968 -7.612 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.841 14.369 -7.796 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.583 14.061 -9.826 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.201 14.572 -10.268 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.865 16.682 -9.451 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.226 16.076 -7.936 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.279 16.607 -11.396 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.571 16.878 -11.033 1.00 0.00 H new ATOM 494 N ASP A 36 -5.484 11.426 -7.916 1.00 0.00 N ATOM 495 CA ASP A 36 -5.982 10.103 -8.263 1.00 0.00 C ATOM 496 C ASP A 36 -6.976 9.619 -7.215 1.00 0.00 C ATOM 497 O ASP A 36 -6.665 8.742 -6.407 1.00 0.00 O ATOM 498 CB ASP A 36 -4.816 9.117 -8.358 1.00 0.00 C ATOM 499 CG ASP A 36 -5.108 8.067 -9.424 1.00 0.00 C ATOM 500 OD1 ASP A 36 -5.333 8.451 -10.560 1.00 0.00 O ATOM 501 OD2 ASP A 36 -5.107 6.894 -9.088 1.00 0.00 O ATOM 0 H ASP A 36 -5.030 11.483 -7.004 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.486 10.162 -9.228 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.897 9.650 -8.603 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.658 8.634 -7.394 1.00 0.00 H new ATOM 506 N PRO A 37 -8.158 10.173 -7.217 1.00 0.00 N ATOM 507 CA PRO A 37 -9.227 9.800 -6.255 1.00 0.00 C ATOM 508 C PRO A 37 -9.232 8.312 -5.944 1.00 0.00 C ATOM 509 O PRO A 37 -9.771 7.874 -4.931 1.00 0.00 O ATOM 510 CB PRO A 37 -10.489 10.202 -6.997 1.00 0.00 C ATOM 511 CG PRO A 37 -10.095 11.402 -7.794 1.00 0.00 C ATOM 512 CD PRO A 37 -8.616 11.221 -8.147 1.00 0.00 C ATOM 0 HA PRO A 37 -9.107 10.282 -5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.843 9.397 -7.642 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.298 10.435 -6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.702 11.486 -8.696 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.248 12.316 -7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.487 10.918 -9.186 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.057 12.147 -8.013 1.00 0.00 H new ATOM 520 N SER A 38 -8.640 7.554 -6.844 1.00 0.00 N ATOM 521 CA SER A 38 -8.579 6.100 -6.700 1.00 0.00 C ATOM 522 C SER A 38 -7.675 5.681 -5.542 1.00 0.00 C ATOM 523 O SER A 38 -8.100 4.941 -4.651 1.00 0.00 O ATOM 524 CB SER A 38 -8.056 5.473 -7.993 1.00 0.00 C ATOM 525 OG SER A 38 -9.107 5.426 -8.949 1.00 0.00 O ATOM 0 H SER A 38 -8.192 7.914 -7.686 1.00 0.00 H new ATOM 0 HA SER A 38 -9.589 5.749 -6.489 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.221 6.056 -8.382 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.681 4.468 -7.798 1.00 0.00 H new ATOM 0 HG SER A 38 -8.776 5.026 -9.780 1.00 0.00 H new ATOM 531 N PHE A 39 -6.430 6.154 -5.546 1.00 0.00 N ATOM 532 CA PHE A 39 -5.511 5.799 -4.478 1.00 0.00 C ATOM 533 C PHE A 39 -5.875 6.593 -3.220 1.00 0.00 C ATOM 534 O PHE A 39 -5.658 6.135 -2.089 1.00 0.00 O ATOM 535 CB PHE A 39 -4.055 6.038 -4.943 1.00 0.00 C ATOM 536 CG PHE A 39 -3.366 7.040 -4.072 1.00 0.00 C ATOM 537 CD1 PHE A 39 -3.908 8.304 -3.945 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.181 6.708 -3.405 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.284 9.253 -3.150 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.546 7.661 -2.605 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.100 8.941 -2.478 1.00 0.00 C ATOM 0 H PHE A 39 -6.045 6.770 -6.262 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.593 4.741 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.505 5.097 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.053 6.387 -5.975 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.820 8.554 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.759 5.719 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.715 10.238 -3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.632 7.412 -2.087 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.614 9.684 -1.863 1.00 0.00 H new ATOM 551 N LEU A 40 -6.491 7.762 -3.423 1.00 0.00 N ATOM 552 CA LEU A 40 -6.929 8.576 -2.299 1.00 0.00 C ATOM 553 C LEU A 40 -7.941 7.782 -1.500 1.00 0.00 C ATOM 554 O LEU A 40 -7.742 7.480 -0.322 1.00 0.00 O ATOM 555 CB LEU A 40 -7.607 9.862 -2.780 1.00 0.00 C ATOM 556 CG LEU A 40 -6.560 10.843 -3.325 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.182 11.717 -4.416 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.050 11.738 -2.193 1.00 0.00 C ATOM 0 H LEU A 40 -6.692 8.156 -4.342 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.058 8.838 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.336 9.629 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.154 10.323 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.730 10.275 -3.744 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.433 12.411 -4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.539 11.085 -5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.018 12.279 -3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.307 12.433 -2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.883 12.299 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.596 11.121 -1.418 1.00 0.00 H new ATOM 570 N HIS A 41 -9.030 7.427 -2.173 1.00 0.00 N ATOM 571 CA HIS A 41 -10.077 6.653 -1.542 1.00 0.00 C ATOM 572 C HIS A 41 -9.483 5.412 -0.903 1.00 0.00 C ATOM 573 O HIS A 41 -9.718 5.150 0.271 1.00 0.00 O ATOM 574 CB HIS A 41 -11.139 6.251 -2.568 1.00 0.00 C ATOM 575 CG HIS A 41 -12.511 6.476 -1.988 1.00 0.00 C ATOM 576 ND1 HIS A 41 -12.713 6.719 -0.637 1.00 0.00 N ATOM 577 CD2 HIS A 41 -13.758 6.502 -2.562 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.034 6.881 -0.446 1.00 0.00 C ATOM 579 NE2 HIS A 41 -14.718 6.758 -1.587 1.00 0.00 N ATOM 0 H HIS A 41 -9.205 7.664 -3.150 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.549 7.265 -0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.018 6.836 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.016 5.203 -2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.963 6.347 -3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.487 7.086 0.513 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -15.727 6.835 -1.716 1.00 0.00 H new ATOM 587 N GLU A 42 -8.691 4.664 -1.676 1.00 0.00 N ATOM 588 CA GLU A 42 -8.064 3.460 -1.146 1.00 0.00 C ATOM 589 C GLU A 42 -7.595 3.736 0.268 1.00 0.00 C ATOM 590 O GLU A 42 -7.854 2.960 1.191 1.00 0.00 O ATOM 591 CB GLU A 42 -6.874 3.058 -2.020 1.00 0.00 C ATOM 592 CG GLU A 42 -6.239 1.781 -1.468 1.00 0.00 C ATOM 593 CD GLU A 42 -5.343 1.146 -2.528 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.848 0.845 -3.597 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.167 0.970 -2.255 1.00 0.00 O ATOM 0 H GLU A 42 -8.474 4.869 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.785 2.642 -1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.202 2.898 -3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.138 3.862 -2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.656 2.011 -0.576 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.016 1.078 -1.168 1.00 0.00 H new ATOM 602 N ALA A 43 -6.926 4.865 0.434 1.00 0.00 N ATOM 603 CA ALA A 43 -6.448 5.258 1.748 1.00 0.00 C ATOM 604 C ALA A 43 -7.623 5.414 2.707 1.00 0.00 C ATOM 605 O ALA A 43 -7.610 4.871 3.809 1.00 0.00 O ATOM 606 CB ALA A 43 -5.694 6.575 1.647 1.00 0.00 C ATOM 0 H ALA A 43 -6.704 5.519 -0.316 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.779 4.485 2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.337 6.867 2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.844 6.457 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.359 7.346 1.259 1.00 0.00 H new ATOM 612 N LEU A 44 -8.640 6.155 2.277 1.00 0.00 N ATOM 613 CA LEU A 44 -9.823 6.366 3.112 1.00 0.00 C ATOM 614 C LEU A 44 -10.463 5.025 3.481 1.00 0.00 C ATOM 615 O LEU A 44 -11.141 4.917 4.504 1.00 0.00 O ATOM 616 CB LEU A 44 -10.846 7.238 2.373 1.00 0.00 C ATOM 617 CG LEU A 44 -10.442 8.724 2.420 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.917 9.353 3.726 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.920 8.875 2.309 1.00 0.00 C ATOM 0 H LEU A 44 -8.672 6.615 1.367 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.512 6.874 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.925 6.912 1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.830 7.111 2.823 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.911 9.232 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.627 10.403 3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.002 9.274 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.462 8.831 4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.656 9.932 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.441 8.353 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.580 8.447 1.366 1.00 0.00 H new ATOM 631 N LYS A 45 -10.242 4.006 2.651 1.00 0.00 N ATOM 632 CA LYS A 45 -10.804 2.682 2.917 1.00 0.00 C ATOM 633 C LYS A 45 -9.973 1.952 3.967 1.00 0.00 C ATOM 634 O LYS A 45 -10.510 1.249 4.822 1.00 0.00 O ATOM 635 CB LYS A 45 -10.835 1.827 1.640 1.00 0.00 C ATOM 636 CG LYS A 45 -11.331 2.629 0.430 1.00 0.00 C ATOM 637 CD LYS A 45 -12.514 3.529 0.808 1.00 0.00 C ATOM 638 CE LYS A 45 -13.732 2.663 1.139 1.00 0.00 C ATOM 639 NZ LYS A 45 -14.974 3.398 0.763 1.00 0.00 N ATOM 0 H LYS A 45 -9.685 4.070 1.799 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.822 2.827 3.280 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -9.836 1.442 1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.484 0.965 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.518 3.239 0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.630 1.946 -0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.253 4.150 1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.748 4.204 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.678 1.717 0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.745 2.424 2.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.805 2.813 0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.025 4.289 1.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.960 3.605 -0.256 1.00 0.00 H new ATOM 653 N ALA A 46 -8.656 2.113 3.883 1.00 0.00 N ATOM 654 CA ALA A 46 -7.754 1.451 4.820 1.00 0.00 C ATOM 655 C ALA A 46 -7.696 2.201 6.152 1.00 0.00 C ATOM 656 O ALA A 46 -7.412 1.609 7.193 1.00 0.00 O ATOM 657 CB ALA A 46 -6.351 1.369 4.213 1.00 0.00 C ATOM 0 H ALA A 46 -8.192 2.691 3.182 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.133 0.447 5.009 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.679 0.874 4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.389 0.800 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.984 2.375 4.007 1.00 0.00 H new ATOM 663 N SER A 47 -7.957 3.502 6.109 1.00 0.00 N ATOM 664 CA SER A 47 -7.923 4.324 7.315 1.00 0.00 C ATOM 665 C SER A 47 -9.280 4.333 8.018 1.00 0.00 C ATOM 666 O SER A 47 -9.502 5.113 8.945 1.00 0.00 O ATOM 667 CB SER A 47 -7.523 5.754 6.953 1.00 0.00 C ATOM 668 OG SER A 47 -8.694 6.524 6.715 1.00 0.00 O ATOM 0 H SER A 47 -8.194 4.010 5.257 1.00 0.00 H new ATOM 0 HA SER A 47 -7.188 3.896 7.997 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.941 6.197 7.761 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.888 5.753 6.067 1.00 0.00 H new ATOM 0 HG SER A 47 -8.443 7.453 6.530 1.00 0.00 H new ATOM 674 N ASN A 48 -10.183 3.462 7.579 1.00 0.00 N ATOM 675 CA ASN A 48 -11.510 3.378 8.183 1.00 0.00 C ATOM 676 C ASN A 48 -12.151 4.761 8.284 1.00 0.00 C ATOM 677 O ASN A 48 -12.935 5.026 9.196 1.00 0.00 O ATOM 678 CB ASN A 48 -11.408 2.759 9.579 1.00 0.00 C ATOM 679 CG ASN A 48 -9.943 2.557 9.952 1.00 0.00 C ATOM 680 OD1 ASN A 48 -9.240 1.774 9.311 1.00 0.00 O ATOM 681 ND2 ASN A 48 -9.437 3.219 10.956 1.00 0.00 N ATOM 0 H ASN A 48 -10.023 2.808 6.813 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.135 2.750 7.548 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.892 3.407 10.310 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.933 1.804 9.602 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.458 3.089 11.211 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -10.020 3.867 11.486 1.00 0.00 H new ATOM 688 N GLY A 49 -11.814 5.637 7.344 1.00 0.00 N ATOM 689 CA GLY A 49 -12.364 6.988 7.337 1.00 0.00 C ATOM 690 C GLY A 49 -11.357 7.991 7.889 1.00 0.00 C ATOM 691 O GLY A 49 -11.423 9.182 7.585 1.00 0.00 O ATOM 0 H GLY A 49 -11.167 5.438 6.581 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.640 7.267 6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.276 7.016 7.934 1.00 0.00 H new ATOM 695 N ASP A 50 -10.421 7.502 8.696 1.00 0.00 N ATOM 696 CA ASP A 50 -9.402 8.367 9.278 1.00 0.00 C ATOM 697 C ASP A 50 -8.539 8.977 8.178 1.00 0.00 C ATOM 698 O ASP A 50 -7.596 8.353 7.692 1.00 0.00 O ATOM 699 CB ASP A 50 -8.531 7.564 10.245 1.00 0.00 C ATOM 700 CG ASP A 50 -7.467 8.466 10.862 1.00 0.00 C ATOM 701 OD1 ASP A 50 -7.022 9.373 10.181 1.00 0.00 O ATOM 702 OD2 ASP A 50 -7.116 8.235 12.007 1.00 0.00 O ATOM 0 H ASP A 50 -10.347 6.520 8.960 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.891 9.173 9.825 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.150 7.129 11.030 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.057 6.736 9.718 1.00 0.00 H new ATOM 707 N ILE A 51 -8.886 10.196 7.778 1.00 0.00 N ATOM 708 CA ILE A 51 -8.160 10.889 6.717 1.00 0.00 C ATOM 709 C ILE A 51 -6.669 11.009 7.041 1.00 0.00 C ATOM 710 O ILE A 51 -5.823 10.636 6.230 1.00 0.00 O ATOM 711 CB ILE A 51 -8.769 12.282 6.504 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.443 12.792 5.095 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.208 13.261 7.537 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.728 13.287 4.429 1.00 0.00 C ATOM 0 H ILE A 51 -9.664 10.725 8.171 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.252 10.304 5.802 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.850 12.210 6.620 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.712 13.599 5.148 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -7.995 11.995 4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.645 14.247 7.379 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.453 12.912 8.540 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.125 13.323 7.429 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.502 13.651 3.427 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.443 12.467 4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -10.156 14.096 5.021 1.00 0.00 H new ATOM 726 N THR A 52 -6.352 11.537 8.219 1.00 0.00 N ATOM 727 CA THR A 52 -4.961 11.705 8.625 1.00 0.00 C ATOM 728 C THR A 52 -4.184 10.410 8.450 1.00 0.00 C ATOM 729 O THR A 52 -3.074 10.403 7.922 1.00 0.00 O ATOM 730 CB THR A 52 -4.880 12.122 10.087 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.381 13.443 10.237 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.420 12.065 10.529 1.00 0.00 C ATOM 0 H THR A 52 -7.036 11.854 8.906 1.00 0.00 H new ATOM 0 HA THR A 52 -4.526 12.479 7.992 1.00 0.00 H new ATOM 0 HB THR A 52 -5.479 11.450 10.701 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.329 13.708 11.179 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.345 12.361 11.575 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.044 11.049 10.412 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.828 12.744 9.916 1.00 0.00 H new ATOM 740 N GLN A 53 -4.765 9.311 8.897 1.00 0.00 N ATOM 741 CA GLN A 53 -4.098 8.031 8.764 1.00 0.00 C ATOM 742 C GLN A 53 -3.984 7.685 7.290 1.00 0.00 C ATOM 743 O GLN A 53 -2.894 7.432 6.788 1.00 0.00 O ATOM 744 CB GLN A 53 -4.883 6.944 9.486 1.00 0.00 C ATOM 745 CG GLN A 53 -4.422 6.856 10.942 1.00 0.00 C ATOM 746 CD GLN A 53 -3.122 6.065 11.029 1.00 0.00 C ATOM 747 OE1 GLN A 53 -2.342 5.992 9.986 1.00 0.00 O flip ATOM 748 NE2 GLN A 53 -2.809 5.499 12.077 1.00 0.00 N flip ATOM 0 H GLN A 53 -5.680 9.279 9.347 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.106 8.096 9.210 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.950 7.164 9.445 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.736 5.985 8.989 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.276 7.857 11.347 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.191 6.376 11.547 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.421 5.558 12.891 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.938 4.971 12.131 1.00 0.00 H new ATOM 757 N ALA A 54 -5.118 7.712 6.594 1.00 0.00 N ATOM 758 CA ALA A 54 -5.124 7.422 5.169 1.00 0.00 C ATOM 759 C ALA A 54 -3.928 8.093 4.545 1.00 0.00 C ATOM 760 O ALA A 54 -3.088 7.460 3.907 1.00 0.00 O ATOM 761 CB ALA A 54 -6.409 7.951 4.527 1.00 0.00 C ATOM 0 H ALA A 54 -6.032 7.929 6.991 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.079 6.345 5.010 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.401 7.728 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.271 7.473 4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.471 9.030 4.671 1.00 0.00 H new ATOM 767 N VAL A 55 -3.851 9.381 4.784 1.00 0.00 N ATOM 768 CA VAL A 55 -2.747 10.178 4.304 1.00 0.00 C ATOM 769 C VAL A 55 -1.452 9.451 4.609 1.00 0.00 C ATOM 770 O VAL A 55 -0.659 9.149 3.719 1.00 0.00 O ATOM 771 CB VAL A 55 -2.777 11.532 5.018 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.471 12.291 4.789 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.964 12.350 4.506 1.00 0.00 C ATOM 0 H VAL A 55 -4.548 9.904 5.314 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.822 10.336 3.228 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.888 11.366 6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.513 13.250 5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.637 11.706 5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.330 12.459 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.987 13.314 5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.862 12.507 3.432 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.890 11.812 4.707 1.00 0.00 H new ATOM 783 N SER A 56 -1.269 9.169 5.886 1.00 0.00 N ATOM 784 CA SER A 56 -0.082 8.467 6.361 1.00 0.00 C ATOM 785 C SER A 56 0.178 7.214 5.535 1.00 0.00 C ATOM 786 O SER A 56 1.307 6.956 5.130 1.00 0.00 O ATOM 787 CB SER A 56 -0.258 8.090 7.831 1.00 0.00 C ATOM 788 OG SER A 56 1.018 8.023 8.454 1.00 0.00 O ATOM 0 H SER A 56 -1.931 9.416 6.621 1.00 0.00 H new ATOM 0 HA SER A 56 0.775 9.132 6.254 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.883 8.827 8.335 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.767 7.130 7.914 1.00 0.00 H new ATOM 0 HG SER A 56 0.909 7.783 9.398 1.00 0.00 H new ATOM 794 N LEU A 57 -0.864 6.434 5.288 1.00 0.00 N ATOM 795 CA LEU A 57 -0.703 5.215 4.506 1.00 0.00 C ATOM 796 C LEU A 57 -0.293 5.538 3.080 1.00 0.00 C ATOM 797 O LEU A 57 0.342 4.730 2.402 1.00 0.00 O ATOM 798 CB LEU A 57 -2.011 4.434 4.472 1.00 0.00 C ATOM 799 CG LEU A 57 -2.266 3.793 5.830 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.812 4.843 6.792 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.291 2.666 5.671 1.00 0.00 C ATOM 0 H LEU A 57 -1.814 6.617 5.610 1.00 0.00 H new ATOM 0 HA LEU A 57 0.076 4.617 4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.835 5.099 4.213 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.966 3.666 3.700 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.334 3.388 6.225 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.995 4.386 7.764 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.086 5.649 6.901 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.746 5.246 6.399 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.477 2.204 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.223 3.074 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.904 1.917 4.980 1.00 0.00 H new ATOM 813 N LEU A 58 -0.691 6.711 2.623 1.00 0.00 N ATOM 814 CA LEU A 58 -0.388 7.121 1.253 1.00 0.00 C ATOM 815 C LEU A 58 0.974 7.781 1.121 1.00 0.00 C ATOM 816 O LEU A 58 1.545 7.822 0.032 1.00 0.00 O ATOM 817 CB LEU A 58 -1.434 8.102 0.726 1.00 0.00 C ATOM 818 CG LEU A 58 -2.832 7.484 0.755 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.853 8.557 0.362 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.920 6.309 -0.234 1.00 0.00 C ATOM 0 H LEU A 58 -1.219 7.393 3.168 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.393 6.201 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.422 9.010 1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.183 8.393 -0.294 1.00 0.00 H new ATOM 0 HG LEU A 58 -3.041 7.112 1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.855 8.129 0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.800 9.385 1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.631 8.921 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.922 5.880 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.711 6.666 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.190 5.547 0.040 1.00 0.00 H new ATOM 832 N THR A 59 1.475 8.334 2.200 1.00 0.00 N ATOM 833 CA THR A 59 2.756 9.018 2.133 1.00 0.00 C ATOM 834 C THR A 59 3.745 8.483 3.158 1.00 0.00 C ATOM 835 O THR A 59 4.779 9.099 3.416 1.00 0.00 O ATOM 836 CB THR A 59 2.528 10.510 2.332 1.00 0.00 C ATOM 837 OG1 THR A 59 3.739 11.128 2.747 1.00 0.00 O ATOM 838 CG2 THR A 59 1.444 10.725 3.391 1.00 0.00 C ATOM 0 H THR A 59 1.031 8.328 3.118 1.00 0.00 H new ATOM 0 HA THR A 59 3.195 8.836 1.152 1.00 0.00 H new ATOM 0 HB THR A 59 2.205 10.956 1.392 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.495 10.541 2.536 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.281 11.793 3.533 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.516 10.257 3.062 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.762 10.278 4.333 1.00 0.00 H new ATOM 1457 N ASP A 101 42.804 -5.252 10.035 1.00 0.00 N ATOM 1458 CA ASP A 101 41.428 -4.778 10.132 1.00 0.00 C ATOM 1459 C ASP A 101 40.552 -5.819 10.821 1.00 0.00 C ATOM 1460 O ASP A 101 39.945 -5.546 11.857 1.00 0.00 O ATOM 1461 CB ASP A 101 40.877 -4.488 8.734 1.00 0.00 C ATOM 1462 CG ASP A 101 39.898 -3.320 8.793 1.00 0.00 C ATOM 1463 OD1 ASP A 101 38.733 -3.563 9.057 1.00 0.00 O ATOM 1464 OD2 ASP A 101 40.329 -2.200 8.574 1.00 0.00 O ATOM 0 HA ASP A 101 41.418 -3.862 10.723 1.00 0.00 H new ATOM 0 HB2 ASP A 101 41.695 -4.254 8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 101 40.377 -5.373 8.340 1.00 0.00 H new ATOM 1469 N LEU A 102 40.496 -7.015 10.244 1.00 0.00 N ATOM 1470 CA LEU A 102 39.696 -8.092 10.818 1.00 0.00 C ATOM 1471 C LEU A 102 40.398 -8.698 12.013 1.00 0.00 C ATOM 1472 O LEU A 102 39.759 -9.179 12.928 1.00 0.00 O ATOM 1473 CB LEU A 102 39.472 -9.207 9.797 1.00 0.00 C ATOM 1474 CG LEU A 102 40.822 -9.617 9.194 1.00 0.00 C ATOM 1475 CD1 LEU A 102 41.556 -10.588 10.133 1.00 0.00 C ATOM 1476 CD2 LEU A 102 40.593 -10.297 7.847 1.00 0.00 C ATOM 0 H LEU A 102 40.990 -7.262 9.387 1.00 0.00 H new ATOM 0 HA LEU A 102 38.741 -7.660 11.117 1.00 0.00 H new ATOM 0 HB2 LEU A 102 38.998 -10.064 10.275 1.00 0.00 H new ATOM 0 HB3 LEU A 102 38.797 -8.867 9.011 1.00 0.00 H new ATOM 0 HG LEU A 102 41.432 -8.723 9.060 1.00 0.00 H new ATOM 0 HD11 LEU A 102 42.512 -10.869 9.691 1.00 0.00 H new ATOM 0 HD12 LEU A 102 41.729 -10.104 11.094 1.00 0.00 H new ATOM 0 HD13 LEU A 102 40.948 -11.481 10.281 1.00 0.00 H new ATOM 0 HD21 LEU A 102 41.552 -10.588 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 102 39.974 -11.183 7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 102 40.089 -9.606 7.172 1.00 0.00 H new ATOM 1488 N GLN A 103 41.717 -8.690 11.986 1.00 0.00 N ATOM 1489 CA GLN A 103 42.488 -9.268 13.073 1.00 0.00 C ATOM 1490 C GLN A 103 42.234 -8.489 14.340 1.00 0.00 C ATOM 1491 O GLN A 103 42.105 -9.048 15.431 1.00 0.00 O ATOM 1492 CB GLN A 103 43.970 -9.228 12.713 1.00 0.00 C ATOM 1493 CG GLN A 103 44.579 -10.623 12.863 1.00 0.00 C ATOM 1494 CD GLN A 103 46.088 -10.514 13.051 1.00 0.00 C ATOM 1495 OE1 GLN A 103 46.627 -10.986 14.053 1.00 0.00 O ATOM 1496 NE2 GLN A 103 46.808 -9.914 12.143 1.00 0.00 N ATOM 0 H GLN A 103 42.275 -8.293 11.230 1.00 0.00 H new ATOM 0 HA GLN A 103 42.188 -10.304 13.232 1.00 0.00 H new ATOM 0 HB2 GLN A 103 44.095 -8.875 11.689 1.00 0.00 H new ATOM 0 HB3 GLN A 103 44.492 -8.522 13.360 1.00 0.00 H new ATOM 0 HG2 GLN A 103 44.134 -11.134 13.717 1.00 0.00 H new ATOM 0 HG3 GLN A 103 44.356 -11.223 11.981 1.00 0.00 H new ATOM 0 HE21 GLN A 103 46.361 -9.523 11.314 1.00 0.00 H new ATOM 0 HE22 GLN A 103 47.818 -9.836 12.263 1.00 0.00 H new ATOM 1505 N ALA A 104 42.155 -7.193 14.167 1.00 0.00 N ATOM 1506 CA ALA A 104 41.912 -6.295 15.265 1.00 0.00 C ATOM 1507 C ALA A 104 40.449 -6.351 15.684 1.00 0.00 C ATOM 1508 O ALA A 104 40.138 -6.641 16.840 1.00 0.00 O ATOM 1509 CB ALA A 104 42.292 -4.882 14.842 1.00 0.00 C ATOM 0 H ALA A 104 42.257 -6.733 13.262 1.00 0.00 H new ATOM 0 HA ALA A 104 42.518 -6.593 16.120 1.00 0.00 H new ATOM 0 HB1 ALA A 104 42.111 -4.194 15.668 1.00 0.00 H new ATOM 0 HB2 ALA A 104 43.348 -4.855 14.571 1.00 0.00 H new ATOM 0 HB3 ALA A 104 41.690 -4.585 13.984 1.00 0.00 H new ATOM 1515 N ALA A 105 39.551 -6.095 14.740 1.00 0.00 N ATOM 1516 CA ALA A 105 38.128 -6.149 15.035 1.00 0.00 C ATOM 1517 C ALA A 105 37.800 -7.503 15.644 1.00 0.00 C ATOM 1518 O ALA A 105 37.234 -7.599 16.737 1.00 0.00 O ATOM 1519 CB ALA A 105 37.318 -5.964 13.753 1.00 0.00 C ATOM 0 H ALA A 105 39.780 -5.851 13.776 1.00 0.00 H new ATOM 0 HA ALA A 105 37.875 -5.352 15.734 1.00 0.00 H new ATOM 0 HB1 ALA A 105 36.254 -6.006 13.986 1.00 0.00 H new ATOM 0 HB2 ALA A 105 37.554 -4.997 13.310 1.00 0.00 H new ATOM 0 HB3 ALA A 105 37.567 -6.757 13.048 1.00 0.00 H new ATOM 1525 N ILE A 106 38.178 -8.550 14.923 1.00 0.00 N ATOM 1526 CA ILE A 106 37.946 -9.906 15.379 1.00 0.00 C ATOM 1527 C ILE A 106 38.442 -10.075 16.796 1.00 0.00 C ATOM 1528 O ILE A 106 37.662 -10.299 17.700 1.00 0.00 O ATOM 1529 CB ILE A 106 38.682 -10.899 14.504 1.00 0.00 C ATOM 1530 CG1 ILE A 106 38.066 -10.920 13.099 1.00 0.00 C ATOM 1531 CG2 ILE A 106 38.582 -12.289 15.130 1.00 0.00 C ATOM 1532 CD1 ILE A 106 36.916 -11.929 13.058 1.00 0.00 C ATOM 0 H ILE A 106 38.647 -8.482 14.020 1.00 0.00 H new ATOM 0 HA ILE A 106 36.873 -10.091 15.329 1.00 0.00 H new ATOM 0 HB ILE A 106 39.729 -10.605 14.425 1.00 0.00 H new ATOM 0 HG12 ILE A 106 37.702 -9.927 12.836 1.00 0.00 H new ATOM 0 HG13 ILE A 106 38.824 -11.187 12.363 1.00 0.00 H new ATOM 0 HG21 ILE A 106 39.110 -13.009 14.504 1.00 0.00 H new ATOM 0 HG22 ILE A 106 39.030 -12.274 16.123 1.00 0.00 H new ATOM 0 HG23 ILE A 106 37.534 -12.578 15.209 1.00 0.00 H new ATOM 0 HD11 ILE A 106 36.479 -11.943 12.059 1.00 0.00 H new ATOM 0 HD12 ILE A 106 37.294 -12.922 13.302 1.00 0.00 H new ATOM 0 HD13 ILE A 106 36.154 -11.642 13.783 1.00 0.00 H new ATOM 1544 N ALA A 107 39.753 -9.968 16.974 1.00 0.00 N ATOM 1545 CA ALA A 107 40.349 -10.122 18.291 1.00 0.00 C ATOM 1546 C ALA A 107 39.567 -9.329 19.327 1.00 0.00 C ATOM 1547 O ALA A 107 39.279 -9.822 20.414 1.00 0.00 O ATOM 1548 CB ALA A 107 41.796 -9.643 18.256 1.00 0.00 C ATOM 0 H ALA A 107 40.419 -9.776 16.226 1.00 0.00 H new ATOM 0 HA ALA A 107 40.321 -11.176 18.568 1.00 0.00 H new ATOM 0 HB1 ALA A 107 42.242 -9.759 19.244 1.00 0.00 H new ATOM 0 HB2 ALA A 107 42.358 -10.234 17.533 1.00 0.00 H new ATOM 0 HB3 ALA A 107 41.825 -8.593 17.966 1.00 0.00 H new ATOM 1554 N LEU A 108 39.228 -8.098 18.980 1.00 0.00 N ATOM 1555 CA LEU A 108 38.477 -7.237 19.882 1.00 0.00 C ATOM 1556 C LEU A 108 37.116 -7.851 20.205 1.00 0.00 C ATOM 1557 O LEU A 108 36.550 -7.603 21.269 1.00 0.00 O ATOM 1558 CB LEU A 108 38.279 -5.871 19.227 1.00 0.00 C ATOM 1559 CG LEU A 108 37.543 -4.939 20.192 1.00 0.00 C ATOM 1560 CD1 LEU A 108 38.505 -4.457 21.281 1.00 0.00 C ATOM 1561 CD2 LEU A 108 37.000 -3.733 19.419 1.00 0.00 C ATOM 0 H LEU A 108 39.460 -7.672 18.083 1.00 0.00 H new ATOM 0 HA LEU A 108 39.037 -7.127 20.811 1.00 0.00 H new ATOM 0 HB2 LEU A 108 39.244 -5.443 18.958 1.00 0.00 H new ATOM 0 HB3 LEU A 108 37.709 -5.978 18.304 1.00 0.00 H new ATOM 0 HG LEU A 108 36.717 -5.478 20.656 1.00 0.00 H new ATOM 0 HD11 LEU A 108 37.977 -3.794 21.966 1.00 0.00 H new ATOM 0 HD12 LEU A 108 38.890 -5.315 21.832 1.00 0.00 H new ATOM 0 HD13 LEU A 108 39.334 -3.919 20.822 1.00 0.00 H new ATOM 0 HD21 LEU A 108 36.475 -3.068 20.105 1.00 0.00 H new ATOM 0 HD22 LEU A 108 37.827 -3.196 18.954 1.00 0.00 H new ATOM 0 HD23 LEU A 108 36.311 -4.076 18.647 1.00 0.00 H new ATOM 1573 N SER A 109 36.589 -8.637 19.269 1.00 0.00 N ATOM 1574 CA SER A 109 35.281 -9.265 19.454 1.00 0.00 C ATOM 1575 C SER A 109 35.402 -10.721 19.899 1.00 0.00 C ATOM 1576 O SER A 109 34.439 -11.317 20.382 1.00 0.00 O ATOM 1577 CB SER A 109 34.511 -9.202 18.138 1.00 0.00 C ATOM 1578 OG SER A 109 33.429 -8.289 18.269 1.00 0.00 O ATOM 0 H SER A 109 37.042 -8.854 18.381 1.00 0.00 H new ATOM 0 HA SER A 109 34.754 -8.722 20.238 1.00 0.00 H new ATOM 0 HB2 SER A 109 35.173 -8.886 17.331 1.00 0.00 H new ATOM 0 HB3 SER A 109 34.137 -10.191 17.875 1.00 0.00 H new ATOM 0 HG SER A 109 32.934 -8.245 17.424 1.00 0.00 H new ATOM 1584 N LEU A 110 36.582 -11.285 19.722 1.00 0.00 N ATOM 1585 CA LEU A 110 36.831 -12.671 20.090 1.00 0.00 C ATOM 1586 C LEU A 110 37.501 -12.726 21.460 1.00 0.00 C ATOM 1587 O LEU A 110 37.625 -13.785 22.074 1.00 0.00 O ATOM 1588 CB LEU A 110 37.719 -13.331 19.020 1.00 0.00 C ATOM 1589 CG LEU A 110 37.320 -14.799 18.850 1.00 0.00 C ATOM 1590 CD1 LEU A 110 37.481 -15.532 20.181 1.00 0.00 C ATOM 1591 CD2 LEU A 110 35.860 -14.877 18.396 1.00 0.00 C ATOM 0 H LEU A 110 37.388 -10.804 19.324 1.00 0.00 H new ATOM 0 HA LEU A 110 35.888 -13.215 20.146 1.00 0.00 H new ATOM 0 HB2 LEU A 110 37.615 -12.804 18.072 1.00 0.00 H new ATOM 0 HB3 LEU A 110 38.767 -13.261 19.310 1.00 0.00 H new ATOM 0 HG LEU A 110 37.961 -15.266 18.102 1.00 0.00 H new ATOM 0 HD11 LEU A 110 37.196 -16.577 20.058 1.00 0.00 H new ATOM 0 HD12 LEU A 110 38.520 -15.475 20.505 1.00 0.00 H new ATOM 0 HD13 LEU A 110 36.841 -15.068 20.932 1.00 0.00 H new ATOM 0 HD21 LEU A 110 35.572 -15.921 18.274 1.00 0.00 H new ATOM 0 HD22 LEU A 110 35.221 -14.410 19.145 1.00 0.00 H new ATOM 0 HD23 LEU A 110 35.746 -14.356 17.446 1.00 0.00 H new