USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 50 THR OG1 : rot -68:sc= 0.616 USER MOD Set 1.2: A 53 GLN : amide:sc= 1.33 K(o=1.9,f=-1!) USER MOD Set 2.1: A 40 LYS NZ :NH3+ -94:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 55 ASN : amide:sc= -0.452 K(o=0.77,f=-17!) USER MOD Single : A 19 THR OG1 : rot -33:sc= 0.025 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl -154:sc= -0.997 (180deg=-3.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0923 K(o=-0.092,f=-1.9!) USER MOD Single : A 29 HIS : no HD1:sc= -4.34 K(o=-4.3,f=-5.5!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -11.3! C(o=-12!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0441 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0255 X(o=-0.025,f=-0.35) USER MOD Single : A 46 GLN : amide:sc= -0.0523 X(o=-0.052,f=0) USER MOD Single : A 47 THR OG1 : rot -65:sc= -0.682 USER MOD Single : A 48 ASN : amide:sc= -0.0929 K(o=-0.093,f=-1.7) USER MOD Single : A 56 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.851 2.504 -2.717 1.00 0.00 N ATOM 255 CA THR A 19 2.181 3.389 -1.773 1.00 0.00 C ATOM 256 C THR A 19 0.753 3.685 -2.216 1.00 0.00 C ATOM 257 O THR A 19 -0.136 3.882 -1.388 1.00 0.00 O ATOM 258 CB THR A 19 2.942 4.718 -1.611 1.00 0.00 C ATOM 259 OG1 THR A 19 2.957 5.429 -2.854 1.00 0.00 O ATOM 260 CG2 THR A 19 4.369 4.472 -1.145 1.00 0.00 C ATOM 0 HA THR A 19 2.161 2.871 -0.814 1.00 0.00 H new ATOM 0 HB THR A 19 2.428 5.315 -0.857 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.993 4.790 -3.596 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.886 5.425 -1.038 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.354 3.957 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.890 3.857 -1.878 1.00 0.00 H new ATOM 268 N ASN A 20 0.539 3.714 -3.527 1.00 0.00 N ATOM 269 CA ASN A 20 -0.783 3.987 -4.080 1.00 0.00 C ATOM 270 C ASN A 20 -1.809 2.989 -3.553 1.00 0.00 C ATOM 271 O ASN A 20 -2.776 3.367 -2.891 1.00 0.00 O ATOM 272 CB ASN A 20 -0.740 3.932 -5.609 1.00 0.00 C ATOM 273 CG ASN A 20 -0.429 5.281 -6.227 1.00 0.00 C ATOM 274 OD1 ASN A 20 -1.306 5.934 -6.793 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.826 5.703 -6.123 1.00 0.00 N ATOM 0 H ASN A 20 1.264 3.552 -4.226 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.081 4.988 -3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.013 3.209 -5.923 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.699 3.576 -5.984 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.096 6.602 -6.521 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.519 5.128 -5.645 1.00 0.00 H new ATOM 282 N VAL A 21 -1.592 1.711 -3.850 1.00 0.00 N ATOM 283 CA VAL A 21 -2.496 0.658 -3.404 1.00 0.00 C ATOM 284 C VAL A 21 -2.682 0.696 -1.892 1.00 0.00 C ATOM 285 O VAL A 21 -3.795 0.872 -1.397 1.00 0.00 O ATOM 286 CB VAL A 21 -1.980 -0.735 -3.812 1.00 0.00 C ATOM 287 CG1 VAL A 21 -2.937 -1.818 -3.339 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.780 -0.808 -5.318 1.00 0.00 C ATOM 0 H VAL A 21 -0.798 1.380 -4.398 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.455 0.839 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.016 -0.902 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.556 -2.795 -3.636 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.024 -1.777 -2.253 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.917 -1.659 -3.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.415 -1.799 -5.589 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.729 -0.621 -5.821 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.052 -0.057 -5.625 1.00 0.00 H new ATOM 298 N MET A 22 -1.583 0.531 -1.162 1.00 0.00 N ATOM 299 CA MET A 22 -1.625 0.548 0.296 1.00 0.00 C ATOM 300 C MET A 22 -2.391 1.766 0.803 1.00 0.00 C ATOM 301 O MET A 22 -3.302 1.640 1.621 1.00 0.00 O ATOM 302 CB MET A 22 -0.206 0.549 0.868 1.00 0.00 C ATOM 303 CG MET A 22 0.570 -0.723 0.569 1.00 0.00 C ATOM 304 SD MET A 22 1.951 -0.976 1.700 1.00 0.00 S ATOM 305 CE MET A 22 3.333 -0.519 0.655 1.00 0.00 C ATOM 0 H MET A 22 -0.654 0.384 -1.556 1.00 0.00 H new ATOM 0 HA MET A 22 -2.143 -0.351 0.631 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.340 1.401 0.463 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.258 0.688 1.948 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.104 -1.578 0.628 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.945 -0.683 -0.454 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.233 -1.030 0.997 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.121 -0.807 -0.375 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.487 0.559 0.706 1.00 0.00 H new ATOM 315 N ARG A 23 -2.015 2.942 0.313 1.00 0.00 N ATOM 316 CA ARG A 23 -2.666 4.182 0.719 1.00 0.00 C ATOM 317 C ARG A 23 -4.182 4.069 0.587 1.00 0.00 C ATOM 318 O ARG A 23 -4.911 4.184 1.572 1.00 0.00 O ATOM 319 CB ARG A 23 -2.156 5.351 -0.126 1.00 0.00 C ATOM 320 CG ARG A 23 -0.820 5.904 0.342 1.00 0.00 C ATOM 321 CD ARG A 23 -0.254 6.909 -0.649 1.00 0.00 C ATOM 322 NE ARG A 23 1.116 7.291 -0.320 1.00 0.00 N ATOM 323 CZ ARG A 23 1.708 8.383 -0.792 1.00 0.00 C ATOM 324 NH1 ARG A 23 1.053 9.196 -1.609 1.00 0.00 N ATOM 325 NH2 ARG A 23 2.958 8.663 -0.446 1.00 0.00 N ATOM 0 H ARG A 23 -1.263 3.063 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.422 4.365 1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.062 5.025 -1.162 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.897 6.151 -0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.943 6.380 1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.113 5.085 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.280 6.483 -1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.884 7.798 -0.664 1.00 0.00 H new ATOM 0 HE ARG A 23 1.648 6.687 0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.092 8.984 -1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.510 10.033 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.465 8.040 0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.412 9.501 -0.809 1.00 0.00 H new ATOM 339 N SER A 24 -4.649 3.843 -0.637 1.00 0.00 N ATOM 340 CA SER A 24 -6.078 3.719 -0.898 1.00 0.00 C ATOM 341 C SER A 24 -6.747 2.832 0.149 1.00 0.00 C ATOM 342 O SER A 24 -7.769 3.200 0.728 1.00 0.00 O ATOM 343 CB SER A 24 -6.314 3.143 -2.296 1.00 0.00 C ATOM 344 OG SER A 24 -7.554 3.581 -2.825 1.00 0.00 O ATOM 0 H SER A 24 -4.059 3.742 -1.463 1.00 0.00 H new ATOM 0 HA SER A 24 -6.520 4.714 -0.842 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.504 3.447 -2.959 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.298 2.054 -2.252 1.00 0.00 H new ATOM 0 HG SER A 24 -7.681 3.201 -3.719 1.00 0.00 H new ATOM 350 N TRP A 25 -6.162 1.664 0.386 1.00 0.00 N ATOM 351 CA TRP A 25 -6.700 0.724 1.363 1.00 0.00 C ATOM 352 C TRP A 25 -6.726 1.343 2.756 1.00 0.00 C ATOM 353 O TRP A 25 -7.778 1.416 3.394 1.00 0.00 O ATOM 354 CB TRP A 25 -5.870 -0.560 1.377 1.00 0.00 C ATOM 355 CG TRP A 25 -6.292 -1.529 2.439 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.244 -2.502 2.330 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.779 -1.616 3.773 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.353 -3.189 3.515 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.464 -2.665 4.416 1.00 0.00 C ATOM 360 CE3 TRP A 25 -4.805 -0.911 4.486 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.207 -3.024 5.736 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.551 -1.268 5.797 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.249 -2.317 6.411 1.00 0.00 C ATOM 0 H TRP A 25 -5.315 1.345 -0.085 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.723 0.483 1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.946 -1.044 0.403 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.821 -0.304 1.525 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.826 -2.702 1.442 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.992 -3.963 3.695 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.261 -0.102 4.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -6.744 -3.832 6.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.802 -0.729 6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.027 -2.572 7.437 1.00 0.00 H new ATOM 374 N LEU A 26 -5.565 1.787 3.223 1.00 0.00 N ATOM 375 CA LEU A 26 -5.455 2.400 4.542 1.00 0.00 C ATOM 376 C LEU A 26 -6.553 3.437 4.754 1.00 0.00 C ATOM 377 O LEU A 26 -7.266 3.405 5.757 1.00 0.00 O ATOM 378 CB LEU A 26 -4.082 3.053 4.710 1.00 0.00 C ATOM 379 CG LEU A 26 -3.687 3.427 6.139 1.00 0.00 C ATOM 380 CD1 LEU A 26 -3.310 2.185 6.931 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.538 4.426 6.130 1.00 0.00 C ATOM 0 H LEU A 26 -4.686 1.734 2.708 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.572 1.616 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.328 2.374 4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.054 3.955 4.099 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.545 3.894 6.623 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.032 2.471 7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.160 1.504 6.966 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.467 1.689 6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.270 4.681 7.155 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.676 3.985 5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.844 5.328 5.600 1.00 0.00 H new ATOM 393 N PHE A 27 -6.685 4.354 3.802 1.00 0.00 N ATOM 394 CA PHE A 27 -7.698 5.400 3.883 1.00 0.00 C ATOM 395 C PHE A 27 -9.095 4.797 4.002 1.00 0.00 C ATOM 396 O PHE A 27 -9.922 5.271 4.780 1.00 0.00 O ATOM 397 CB PHE A 27 -7.625 6.307 2.653 1.00 0.00 C ATOM 398 CG PHE A 27 -6.367 7.124 2.584 1.00 0.00 C ATOM 399 CD1 PHE A 27 -5.978 7.913 3.654 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.573 7.103 1.448 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.820 8.666 3.594 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.414 7.853 1.383 1.00 0.00 C ATOM 403 CZ PHE A 27 -4.038 8.636 2.457 1.00 0.00 C ATOM 0 H PHE A 27 -6.103 4.394 2.965 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.500 5.993 4.776 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.700 5.694 1.755 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.484 6.977 2.654 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.587 7.940 4.546 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.863 6.494 0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.528 9.277 4.435 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.803 7.827 0.493 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.133 9.224 2.407 1.00 0.00 H new ATOM 413 N GLN A 28 -9.349 3.750 3.225 1.00 0.00 N ATOM 414 CA GLN A 28 -10.645 3.082 3.242 1.00 0.00 C ATOM 415 C GLN A 28 -10.959 2.538 4.632 1.00 0.00 C ATOM 416 O GLN A 28 -12.119 2.478 5.039 1.00 0.00 O ATOM 417 CB GLN A 28 -10.671 1.946 2.218 1.00 0.00 C ATOM 418 CG GLN A 28 -10.670 2.426 0.776 1.00 0.00 C ATOM 419 CD GLN A 28 -12.062 2.745 0.266 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.060 2.287 0.823 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.136 3.534 -0.799 1.00 0.00 N ATOM 0 H GLN A 28 -8.675 3.345 2.575 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.407 3.816 2.979 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.805 1.303 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.558 1.335 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.044 3.315 0.693 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.222 1.661 0.143 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.283 3.891 -1.229 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.046 3.783 -1.187 1.00 0.00 H new ATOM 430 N HIS A 29 -9.917 2.142 5.356 1.00 0.00 N ATOM 431 CA HIS A 29 -10.081 1.603 6.701 1.00 0.00 C ATOM 432 C HIS A 29 -9.323 2.446 7.721 1.00 0.00 C ATOM 433 O HIS A 29 -8.812 1.926 8.713 1.00 0.00 O ATOM 434 CB HIS A 29 -9.594 0.155 6.756 1.00 0.00 C ATOM 435 CG HIS A 29 -9.850 -0.612 5.495 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.085 -1.132 5.168 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.023 -0.944 4.476 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.005 -1.752 4.005 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.764 -1.652 3.563 1.00 0.00 N ATOM 0 H HIS A 29 -8.950 2.184 5.034 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.142 1.631 6.950 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.524 0.148 6.965 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.084 -0.353 7.586 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -7.975 -0.697 4.396 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.816 -2.256 3.501 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.414 -2.038 2.686 1.00 0.00 H new ATOM 448 N ILE A 30 -9.254 3.749 7.470 1.00 0.00 N ATOM 449 CA ILE A 30 -8.558 4.664 8.367 1.00 0.00 C ATOM 450 C ILE A 30 -8.867 4.344 9.826 1.00 0.00 C ATOM 451 O ILE A 30 -7.970 4.305 10.667 1.00 0.00 O ATOM 452 CB ILE A 30 -8.938 6.129 8.082 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.177 7.067 9.022 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.439 6.325 8.230 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.793 7.424 8.528 1.00 0.00 C ATOM 0 H ILE A 30 -9.671 4.195 6.653 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.491 4.533 8.187 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.660 6.369 7.056 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.754 7.982 9.155 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.094 6.598 10.002 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.692 7.365 8.025 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.962 5.679 7.525 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.741 6.071 9.246 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.312 8.091 9.243 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.199 6.516 8.422 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.869 7.922 7.562 1.00 0.00 H new ATOM 467 N GLY A 31 -10.144 4.115 10.118 1.00 0.00 N ATOM 468 CA GLY A 31 -10.549 3.800 11.476 1.00 0.00 C ATOM 469 C GLY A 31 -9.754 2.653 12.066 1.00 0.00 C ATOM 470 O GLY A 31 -9.255 2.746 13.188 1.00 0.00 O ATOM 0 H GLY A 31 -10.905 4.142 9.439 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.426 4.683 12.103 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.609 3.547 11.486 1.00 0.00 H new ATOM 474 N HIS A 32 -9.637 1.565 11.311 1.00 0.00 N ATOM 475 CA HIS A 32 -8.898 0.393 11.767 1.00 0.00 C ATOM 476 C HIS A 32 -7.966 -0.121 10.673 1.00 0.00 C ATOM 477 O HIS A 32 -8.297 -1.040 9.924 1.00 0.00 O ATOM 478 CB HIS A 32 -9.865 -0.712 12.191 1.00 0.00 C ATOM 479 CG HIS A 32 -9.240 -1.748 13.074 1.00 0.00 C ATOM 480 ND1 HIS A 32 -8.912 -3.039 12.829 1.00 0.00 N flip ATOM 481 CD2 HIS A 32 -8.881 -1.504 14.382 1.00 0.00 C flip ATOM 482 CE1 HIS A 32 -8.365 -3.545 13.983 1.00 0.00 C flip ATOM 483 NE2 HIS A 32 -8.357 -2.599 14.904 1.00 0.00 N flip ATOM 0 H HIS A 32 -10.045 1.471 10.381 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.294 0.686 12.626 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.710 -0.263 12.713 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.262 -1.198 11.300 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -9.008 -0.565 14.900 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.001 -4.553 14.115 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.006 -2.697 15.857 1.00 0.00 H new ATOM 492 N PRO A 33 -6.774 0.485 10.577 1.00 0.00 N ATOM 493 CA PRO A 33 -5.770 0.105 9.578 1.00 0.00 C ATOM 494 C PRO A 33 -5.162 -1.264 9.860 1.00 0.00 C ATOM 495 O PRO A 33 -4.057 -1.365 10.395 1.00 0.00 O ATOM 496 CB PRO A 33 -4.708 1.200 9.708 1.00 0.00 C ATOM 497 CG PRO A 33 -4.851 1.702 11.104 1.00 0.00 C ATOM 498 CD PRO A 33 -6.312 1.588 11.437 1.00 0.00 C ATOM 0 HA PRO A 33 -6.198 0.025 8.579 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.708 0.805 9.530 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.870 1.997 8.982 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.246 1.114 11.794 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.512 2.735 11.184 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.467 1.366 12.493 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.846 2.514 11.224 1.00 0.00 H new ATOM 506 N TYR A 34 -5.888 -2.315 9.497 1.00 0.00 N ATOM 507 CA TYR A 34 -5.420 -3.679 9.712 1.00 0.00 C ATOM 508 C TYR A 34 -5.700 -4.551 8.492 1.00 0.00 C ATOM 509 O TYR A 34 -6.840 -4.919 8.209 1.00 0.00 O ATOM 510 CB TYR A 34 -6.091 -4.282 10.948 1.00 0.00 C ATOM 511 CG TYR A 34 -5.707 -3.597 12.240 1.00 0.00 C ATOM 512 CD1 TYR A 34 -6.258 -2.370 12.590 1.00 0.00 C ATOM 513 CD2 TYR A 34 -4.793 -4.177 13.112 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.909 -1.740 13.769 1.00 0.00 C ATOM 515 CE2 TYR A 34 -4.440 -3.555 14.294 1.00 0.00 C ATOM 516 CZ TYR A 34 -5.000 -2.337 14.618 1.00 0.00 C ATOM 517 OH TYR A 34 -4.651 -1.714 15.794 1.00 0.00 O ATOM 0 H TYR A 34 -6.804 -2.249 9.052 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.342 -3.645 9.871 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.173 -4.229 10.826 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -5.829 -5.338 11.015 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.971 -1.901 11.929 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -4.351 -5.130 12.861 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.345 -0.786 14.025 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.729 -4.020 14.961 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.002 -2.267 16.277 1.00 0.00 H new ATOM 527 N PRO A 35 -4.634 -4.889 7.751 1.00 0.00 N ATOM 528 CA PRO A 35 -4.738 -5.722 6.549 1.00 0.00 C ATOM 529 C PRO A 35 -5.094 -7.169 6.876 1.00 0.00 C ATOM 530 O PRO A 35 -4.565 -7.751 7.823 1.00 0.00 O ATOM 531 CB PRO A 35 -3.337 -5.641 5.939 1.00 0.00 C ATOM 532 CG PRO A 35 -2.440 -5.338 7.089 1.00 0.00 C ATOM 533 CD PRO A 35 -3.246 -4.485 8.029 1.00 0.00 C ATOM 0 HA PRO A 35 -5.529 -5.378 5.882 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.060 -6.579 5.457 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.281 -4.863 5.178 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.110 -6.254 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.544 -4.814 6.757 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -2.975 -4.667 9.069 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.091 -3.423 7.840 1.00 0.00 H new ATOM 541 N THR A 36 -5.993 -7.746 6.084 1.00 0.00 N ATOM 542 CA THR A 36 -6.420 -9.124 6.290 1.00 0.00 C ATOM 543 C THR A 36 -5.548 -10.093 5.499 1.00 0.00 C ATOM 544 O THR A 36 -5.096 -9.778 4.399 1.00 0.00 O ATOM 545 CB THR A 36 -7.891 -9.324 5.880 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.045 -9.088 4.476 1.00 0.00 O ATOM 547 CG2 THR A 36 -8.802 -8.387 6.659 1.00 0.00 C ATOM 0 H THR A 36 -6.439 -7.280 5.294 1.00 0.00 H new ATOM 0 HA THR A 36 -6.316 -9.331 7.355 1.00 0.00 H new ATOM 0 HB THR A 36 -8.172 -10.352 6.108 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.983 -9.219 4.223 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.836 -8.546 6.352 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.705 -8.588 7.726 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.519 -7.354 6.458 1.00 0.00 H new ATOM 555 N GLU A 37 -5.316 -11.272 6.068 1.00 0.00 N ATOM 556 CA GLU A 37 -4.498 -12.287 5.414 1.00 0.00 C ATOM 557 C GLU A 37 -4.685 -12.245 3.901 1.00 0.00 C ATOM 558 O GLU A 37 -3.739 -12.458 3.141 1.00 0.00 O ATOM 559 CB GLU A 37 -4.851 -13.678 5.945 1.00 0.00 C ATOM 560 CG GLU A 37 -5.992 -14.344 5.195 1.00 0.00 C ATOM 561 CD GLU A 37 -6.197 -15.788 5.607 1.00 0.00 C ATOM 562 OE1 GLU A 37 -6.658 -16.021 6.744 1.00 0.00 O ATOM 563 OE2 GLU A 37 -5.896 -16.686 4.792 1.00 0.00 O ATOM 0 H GLU A 37 -5.682 -11.548 6.979 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.453 -12.075 5.639 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.968 -14.315 5.887 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.118 -13.599 6.999 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.912 -13.786 5.371 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.792 -14.301 4.124 1.00 0.00 H new ATOM 570 N ASP A 38 -5.911 -11.969 3.470 1.00 0.00 N ATOM 571 CA ASP A 38 -6.223 -11.899 2.047 1.00 0.00 C ATOM 572 C ASP A 38 -5.643 -10.632 1.425 1.00 0.00 C ATOM 573 O ASP A 38 -5.017 -10.680 0.367 1.00 0.00 O ATOM 574 CB ASP A 38 -7.737 -11.939 1.833 1.00 0.00 C ATOM 575 CG ASP A 38 -8.393 -13.097 2.558 1.00 0.00 C ATOM 576 OD1 ASP A 38 -7.749 -14.159 2.684 1.00 0.00 O ATOM 577 OD2 ASP A 38 -9.552 -12.942 3.000 1.00 0.00 O ATOM 0 H ASP A 38 -6.705 -11.790 4.085 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.771 -12.762 1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.175 -11.003 2.179 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.948 -12.015 0.766 1.00 0.00 H new ATOM 582 N GLU A 39 -5.857 -9.501 2.090 1.00 0.00 N ATOM 583 CA GLU A 39 -5.356 -8.222 1.600 1.00 0.00 C ATOM 584 C GLU A 39 -3.847 -8.276 1.381 1.00 0.00 C ATOM 585 O GLU A 39 -3.341 -7.821 0.355 1.00 0.00 O ATOM 586 CB GLU A 39 -5.699 -7.104 2.587 1.00 0.00 C ATOM 587 CG GLU A 39 -7.165 -6.704 2.569 1.00 0.00 C ATOM 588 CD GLU A 39 -7.481 -5.696 1.482 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.679 -4.758 1.289 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.531 -5.845 0.822 1.00 0.00 O ATOM 0 H GLU A 39 -6.373 -9.444 2.968 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.837 -8.014 0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.431 -7.425 3.594 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.090 -6.230 2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.779 -7.593 2.424 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.435 -6.284 3.538 1.00 0.00 H new ATOM 597 N LYS A 40 -3.134 -8.836 2.352 1.00 0.00 N ATOM 598 CA LYS A 40 -1.683 -8.951 2.266 1.00 0.00 C ATOM 599 C LYS A 40 -1.273 -9.768 1.045 1.00 0.00 C ATOM 600 O LYS A 40 -0.247 -9.498 0.420 1.00 0.00 O ATOM 601 CB LYS A 40 -1.127 -9.600 3.536 1.00 0.00 C ATOM 602 CG LYS A 40 -1.866 -9.195 4.800 1.00 0.00 C ATOM 603 CD LYS A 40 -0.942 -9.184 6.006 1.00 0.00 C ATOM 604 CE LYS A 40 -1.699 -9.487 7.290 1.00 0.00 C ATOM 605 NZ LYS A 40 -0.974 -8.991 8.492 1.00 0.00 N ATOM 0 H LYS A 40 -3.537 -9.217 3.208 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.269 -7.948 2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.173 -10.684 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.075 -9.334 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.303 -8.205 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.690 -9.886 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.151 -9.921 5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.460 -8.210 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.686 -9.028 7.246 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.852 -10.563 7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.389 -9.756 8.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.365 -8.192 8.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.661 -8.678 9.207 1.00 0.00 H new ATOM 619 N LYS A 41 -2.082 -10.766 0.707 1.00 0.00 N ATOM 620 CA LYS A 41 -1.806 -11.621 -0.441 1.00 0.00 C ATOM 621 C LYS A 41 -2.137 -10.902 -1.746 1.00 0.00 C ATOM 622 O LYS A 41 -1.299 -10.810 -2.643 1.00 0.00 O ATOM 623 CB LYS A 41 -2.611 -12.918 -0.343 1.00 0.00 C ATOM 624 CG LYS A 41 -2.034 -13.919 0.643 1.00 0.00 C ATOM 625 CD LYS A 41 -3.005 -15.055 0.917 1.00 0.00 C ATOM 626 CE LYS A 41 -2.352 -16.163 1.730 1.00 0.00 C ATOM 627 NZ LYS A 41 -1.705 -17.183 0.859 1.00 0.00 N ATOM 0 H LYS A 41 -2.936 -11.003 1.213 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.743 -11.860 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.633 -12.680 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.662 -13.380 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.102 -14.323 0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.792 -13.413 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.873 -14.672 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.368 -15.461 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.607 -15.732 2.399 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.103 -16.644 2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.272 -17.920 1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.420 -17.613 0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.971 -16.729 0.279 1.00 0.00 H new ATOM 641 N GLN A 42 -3.361 -10.395 -1.843 1.00 0.00 N ATOM 642 CA GLN A 42 -3.801 -9.684 -3.037 1.00 0.00 C ATOM 643 C GLN A 42 -2.941 -8.449 -3.283 1.00 0.00 C ATOM 644 O GLN A 42 -2.367 -8.285 -4.360 1.00 0.00 O ATOM 645 CB GLN A 42 -5.270 -9.280 -2.904 1.00 0.00 C ATOM 646 CG GLN A 42 -6.223 -10.462 -2.828 1.00 0.00 C ATOM 647 CD GLN A 42 -6.676 -10.936 -4.194 1.00 0.00 C ATOM 648 OE1 GLN A 42 -7.085 -10.137 -5.037 1.00 0.00 O ATOM 649 NE2 GLN A 42 -6.605 -12.242 -4.422 1.00 0.00 N ATOM 0 H GLN A 42 -4.066 -10.463 -1.109 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.693 -10.355 -3.889 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.390 -8.669 -2.009 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.545 -8.657 -3.755 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.734 -11.285 -2.306 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.095 -10.183 -2.237 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.260 -12.869 -3.695 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -6.896 -12.619 -5.324 1.00 0.00 H new ATOM 658 N ILE A 43 -2.858 -7.583 -2.279 1.00 0.00 N ATOM 659 CA ILE A 43 -2.067 -6.363 -2.387 1.00 0.00 C ATOM 660 C ILE A 43 -0.650 -6.666 -2.861 1.00 0.00 C ATOM 661 O ILE A 43 -0.195 -6.130 -3.871 1.00 0.00 O ATOM 662 CB ILE A 43 -1.998 -5.617 -1.041 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.399 -5.193 -0.595 1.00 0.00 C ATOM 664 CG2 ILE A 43 -1.083 -4.407 -1.154 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.458 -4.719 0.840 1.00 0.00 C ATOM 0 H ILE A 43 -3.328 -7.703 -1.382 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.564 -5.728 -3.120 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.587 -6.291 -0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.753 -4.395 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.081 -6.034 -0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.044 -3.890 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.081 -4.733 -1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.468 -3.730 -1.916 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.481 -4.435 1.087 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.134 -5.522 1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.801 -3.858 0.966 1.00 0.00 H new ATOM 677 N ALA A 44 0.042 -7.531 -2.126 1.00 0.00 N ATOM 678 CA ALA A 44 1.406 -7.909 -2.474 1.00 0.00 C ATOM 679 C ALA A 44 1.577 -8.019 -3.985 1.00 0.00 C ATOM 680 O ALA A 44 2.619 -7.655 -4.529 1.00 0.00 O ATOM 681 CB ALA A 44 1.777 -9.222 -1.801 1.00 0.00 C ATOM 0 H ALA A 44 -0.320 -7.983 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 44 2.076 -7.128 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.798 -9.493 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.704 -9.110 -0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.095 -10.006 -2.131 1.00 0.00 H new ATOM 687 N ALA A 45 0.548 -8.524 -4.657 1.00 0.00 N ATOM 688 CA ALA A 45 0.584 -8.681 -6.106 1.00 0.00 C ATOM 689 C ALA A 45 0.449 -7.334 -6.807 1.00 0.00 C ATOM 690 O ALA A 45 1.327 -6.932 -7.571 1.00 0.00 O ATOM 691 CB ALA A 45 -0.516 -9.628 -6.562 1.00 0.00 C ATOM 0 H ALA A 45 -0.321 -8.832 -4.221 1.00 0.00 H new ATOM 0 HA ALA A 45 1.550 -9.107 -6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.477 -9.736 -7.646 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.374 -10.603 -6.095 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.486 -9.225 -6.272 1.00 0.00 H new ATOM 697 N GLN A 46 -0.654 -6.642 -6.543 1.00 0.00 N ATOM 698 CA GLN A 46 -0.903 -5.340 -7.151 1.00 0.00 C ATOM 699 C GLN A 46 0.301 -4.420 -6.980 1.00 0.00 C ATOM 700 O GLN A 46 0.667 -3.681 -7.894 1.00 0.00 O ATOM 701 CB GLN A 46 -2.145 -4.695 -6.535 1.00 0.00 C ATOM 702 CG GLN A 46 -3.435 -5.433 -6.852 1.00 0.00 C ATOM 703 CD GLN A 46 -4.095 -4.935 -8.123 1.00 0.00 C ATOM 704 OE1 GLN A 46 -4.233 -5.677 -9.096 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.507 -3.673 -8.121 1.00 0.00 N ATOM 0 H GLN A 46 -1.390 -6.961 -5.912 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.072 -5.491 -8.217 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.020 -4.647 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.226 -3.669 -6.893 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.225 -6.498 -6.949 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.128 -5.320 -6.019 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.372 -3.094 -7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.958 -3.283 -8.948 1.00 0.00 H new ATOM 714 N THR A 47 0.914 -4.470 -5.801 1.00 0.00 N ATOM 715 CA THR A 47 2.076 -3.640 -5.509 1.00 0.00 C ATOM 716 C THR A 47 3.373 -4.391 -5.789 1.00 0.00 C ATOM 717 O THR A 47 4.434 -3.785 -5.931 1.00 0.00 O ATOM 718 CB THR A 47 2.076 -3.169 -4.042 1.00 0.00 C ATOM 719 OG1 THR A 47 2.235 -4.291 -3.167 1.00 0.00 O ATOM 720 CG2 THR A 47 0.783 -2.440 -3.708 1.00 0.00 C ATOM 0 H THR A 47 0.625 -5.076 -5.033 1.00 0.00 H new ATOM 0 HA THR A 47 2.015 -2.770 -6.163 1.00 0.00 H new ATOM 0 HB THR A 47 2.910 -2.480 -3.905 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.458 -4.882 -3.249 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.806 -2.117 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.678 -1.570 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.063 -3.110 -3.861 1.00 0.00 H new ATOM 728 N ASN A 48 3.280 -5.714 -5.868 1.00 0.00 N ATOM 729 CA ASN A 48 4.446 -6.549 -6.132 1.00 0.00 C ATOM 730 C ASN A 48 5.354 -6.617 -4.907 1.00 0.00 C ATOM 731 O ASN A 48 6.570 -6.767 -5.030 1.00 0.00 O ATOM 732 CB ASN A 48 5.228 -6.005 -7.329 1.00 0.00 C ATOM 733 CG ASN A 48 6.129 -7.052 -7.955 1.00 0.00 C ATOM 734 OD1 ASN A 48 6.234 -8.173 -7.459 1.00 0.00 O ATOM 735 ND2 ASN A 48 6.784 -6.689 -9.052 1.00 0.00 N ATOM 0 H ASN A 48 2.409 -6.231 -5.753 1.00 0.00 H new ATOM 0 HA ASN A 48 4.097 -7.556 -6.361 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.529 -5.636 -8.079 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.831 -5.155 -7.010 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.404 -7.351 -9.518 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.667 -5.748 -9.428 1.00 0.00 H new ATOM 742 N LEU A 49 4.755 -6.508 -3.727 1.00 0.00 N ATOM 743 CA LEU A 49 5.508 -6.558 -2.478 1.00 0.00 C ATOM 744 C LEU A 49 5.299 -7.893 -1.770 1.00 0.00 C ATOM 745 O LEU A 49 4.314 -8.591 -2.014 1.00 0.00 O ATOM 746 CB LEU A 49 5.088 -5.409 -1.560 1.00 0.00 C ATOM 747 CG LEU A 49 5.120 -4.011 -2.177 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.606 -2.978 -1.186 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.530 -3.660 -2.631 1.00 0.00 C ATOM 0 H LEU A 49 3.750 -6.384 -3.608 1.00 0.00 H new ATOM 0 HA LEU A 49 6.567 -6.456 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.076 -5.605 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.738 -5.413 -0.685 1.00 0.00 H new ATOM 0 HG LEU A 49 4.466 -4.005 -3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.636 -1.989 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.580 -3.219 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.233 -2.985 -0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.534 -2.661 -3.068 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.204 -3.684 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.863 -4.383 -3.376 1.00 0.00 H new ATOM 761 N THR A 50 6.232 -8.242 -0.890 1.00 0.00 N ATOM 762 CA THR A 50 6.151 -9.492 -0.145 1.00 0.00 C ATOM 763 C THR A 50 5.342 -9.317 1.136 1.00 0.00 C ATOM 764 O THR A 50 5.400 -8.269 1.781 1.00 0.00 O ATOM 765 CB THR A 50 7.551 -10.025 0.214 1.00 0.00 C ATOM 766 OG1 THR A 50 8.369 -8.958 0.708 1.00 0.00 O ATOM 767 CG2 THR A 50 8.215 -10.661 -0.998 1.00 0.00 C ATOM 0 H THR A 50 7.053 -7.676 -0.676 1.00 0.00 H new ATOM 0 HA THR A 50 5.651 -10.213 -0.792 1.00 0.00 H new ATOM 0 HB THR A 50 7.440 -10.785 0.987 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.565 -8.332 -0.020 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.202 -11.030 -0.720 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.604 -11.491 -1.354 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.315 -9.918 -1.790 1.00 0.00 H new ATOM 775 N LEU A 51 4.589 -10.349 1.500 1.00 0.00 N ATOM 776 CA LEU A 51 3.769 -10.310 2.706 1.00 0.00 C ATOM 777 C LEU A 51 4.451 -9.499 3.803 1.00 0.00 C ATOM 778 O LEU A 51 3.801 -8.743 4.526 1.00 0.00 O ATOM 779 CB LEU A 51 3.491 -11.730 3.203 1.00 0.00 C ATOM 780 CG LEU A 51 2.231 -12.399 2.653 1.00 0.00 C ATOM 781 CD1 LEU A 51 0.990 -11.626 3.072 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.305 -12.511 1.137 1.00 0.00 C ATOM 0 H LEU A 51 4.529 -11.223 0.978 1.00 0.00 H new ATOM 0 HA LEU A 51 2.824 -9.827 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.348 -12.355 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.420 -11.705 4.290 1.00 0.00 H new ATOM 0 HG LEU A 51 2.166 -13.404 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.103 -12.117 2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.929 -11.598 4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.047 -10.608 2.685 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.400 -12.990 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.395 -11.515 0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.173 -13.108 0.858 1.00 0.00 H new ATOM 794 N LEU A 52 5.765 -9.659 3.919 1.00 0.00 N ATOM 795 CA LEU A 52 6.537 -8.940 4.927 1.00 0.00 C ATOM 796 C LEU A 52 6.529 -7.440 4.650 1.00 0.00 C ATOM 797 O LEU A 52 6.227 -6.638 5.534 1.00 0.00 O ATOM 798 CB LEU A 52 7.976 -9.456 4.959 1.00 0.00 C ATOM 799 CG LEU A 52 8.827 -8.999 6.145 1.00 0.00 C ATOM 800 CD1 LEU A 52 8.654 -9.946 7.322 1.00 0.00 C ATOM 801 CD2 LEU A 52 10.292 -8.903 5.745 1.00 0.00 C ATOM 0 H LEU A 52 6.318 -10.280 3.328 1.00 0.00 H new ATOM 0 HA LEU A 52 6.073 -9.115 5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.950 -10.546 4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.473 -9.145 4.040 1.00 0.00 H new ATOM 0 HG LEU A 52 8.489 -8.008 6.450 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.267 -9.605 8.156 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.607 -9.963 7.624 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.964 -10.949 7.030 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.882 -8.576 6.601 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.643 -9.880 5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.401 -8.184 4.933 1.00 0.00 H new ATOM 813 N GLN A 53 6.859 -7.068 3.418 1.00 0.00 N ATOM 814 CA GLN A 53 6.888 -5.664 3.025 1.00 0.00 C ATOM 815 C GLN A 53 5.534 -5.005 3.262 1.00 0.00 C ATOM 816 O GLN A 53 5.430 -4.022 3.995 1.00 0.00 O ATOM 817 CB GLN A 53 7.283 -5.533 1.553 1.00 0.00 C ATOM 818 CG GLN A 53 8.754 -5.812 1.290 1.00 0.00 C ATOM 819 CD GLN A 53 9.097 -5.790 -0.186 1.00 0.00 C ATOM 820 OE1 GLN A 53 8.856 -6.760 -0.906 1.00 0.00 O ATOM 821 NE2 GLN A 53 9.663 -4.681 -0.647 1.00 0.00 N ATOM 0 H GLN A 53 7.110 -7.719 2.674 1.00 0.00 H new ATOM 0 HA GLN A 53 7.631 -5.155 3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.680 -6.221 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.046 -4.526 1.210 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.359 -5.070 1.811 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.015 -6.785 1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.845 -3.901 -0.016 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.916 -4.609 -1.633 1.00 0.00 H new ATOM 830 N VAL A 54 4.497 -5.553 2.636 1.00 0.00 N ATOM 831 CA VAL A 54 3.148 -5.018 2.778 1.00 0.00 C ATOM 832 C VAL A 54 2.799 -4.791 4.245 1.00 0.00 C ATOM 833 O VAL A 54 2.167 -3.796 4.596 1.00 0.00 O ATOM 834 CB VAL A 54 2.102 -5.960 2.154 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.699 -5.407 2.353 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.394 -6.175 0.676 1.00 0.00 C ATOM 0 H VAL A 54 4.565 -6.367 2.026 1.00 0.00 H new ATOM 0 HA VAL A 54 3.129 -4.065 2.250 1.00 0.00 H new ATOM 0 HB VAL A 54 2.161 -6.925 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.027 -6.086 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.495 -5.309 3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.622 -4.429 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.645 -6.843 0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.363 -5.218 0.156 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.383 -6.619 0.561 1.00 0.00 H new ATOM 846 N ASN A 55 3.218 -5.720 5.098 1.00 0.00 N ATOM 847 CA ASN A 55 2.950 -5.621 6.528 1.00 0.00 C ATOM 848 C ASN A 55 3.759 -4.491 7.156 1.00 0.00 C ATOM 849 O ASN A 55 3.199 -3.556 7.727 1.00 0.00 O ATOM 850 CB ASN A 55 3.277 -6.945 7.222 1.00 0.00 C ATOM 851 CG ASN A 55 2.087 -7.883 7.269 1.00 0.00 C ATOM 852 OD1 ASN A 55 0.967 -7.469 7.569 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.325 -9.156 6.973 1.00 0.00 N ATOM 0 H ASN A 55 3.744 -6.550 4.824 1.00 0.00 H new ATOM 0 HA ASN A 55 1.890 -5.402 6.660 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.100 -7.432 6.699 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.619 -6.745 8.238 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.563 -9.834 6.989 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.269 -9.455 6.730 1.00 0.00 H new ATOM 860 N ASN A 56 5.080 -4.584 7.046 1.00 0.00 N ATOM 861 CA ASN A 56 5.967 -3.569 7.603 1.00 0.00 C ATOM 862 C ASN A 56 5.448 -2.167 7.299 1.00 0.00 C ATOM 863 O ASN A 56 5.291 -1.343 8.200 1.00 0.00 O ATOM 864 CB ASN A 56 7.381 -3.734 7.042 1.00 0.00 C ATOM 865 CG ASN A 56 8.081 -4.961 7.593 1.00 0.00 C ATOM 866 OD1 ASN A 56 7.613 -5.581 8.548 1.00 0.00 O ATOM 867 ND2 ASN A 56 9.210 -5.318 6.991 1.00 0.00 N ATOM 0 H ASN A 56 5.560 -5.352 6.576 1.00 0.00 H new ATOM 0 HA ASN A 56 5.995 -3.701 8.685 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.332 -3.804 5.955 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.969 -2.847 7.278 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.726 -6.135 7.317 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.561 -4.775 6.202 1.00 0.00 H new ATOM 874 N TRP A 57 5.183 -1.904 6.024 1.00 0.00 N ATOM 875 CA TRP A 57 4.682 -0.601 5.601 1.00 0.00 C ATOM 876 C TRP A 57 3.459 -0.197 6.418 1.00 0.00 C ATOM 877 O TRP A 57 3.407 0.901 6.973 1.00 0.00 O ATOM 878 CB TRP A 57 4.329 -0.626 4.113 1.00 0.00 C ATOM 879 CG TRP A 57 4.010 0.728 3.555 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.868 1.572 2.911 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.742 1.393 3.594 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.211 2.723 2.547 1.00 0.00 N ATOM 883 CE2 TRP A 57 2.905 2.637 2.954 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.486 1.058 4.105 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.859 3.545 2.814 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.448 1.960 3.966 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.639 3.191 3.324 1.00 0.00 C ATOM 0 H TRP A 57 5.307 -2.575 5.266 1.00 0.00 H new ATOM 0 HA TRP A 57 5.468 0.135 5.769 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.163 -1.053 3.556 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.474 -1.284 3.961 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.910 1.366 2.716 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.628 3.513 2.054 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.329 0.111 4.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.005 4.495 2.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.527 1.712 4.359 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.193 3.874 3.230 1.00 0.00 H new