USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=8 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 40 LYS NZ :NH3+ -111:sc= 0.926 (180deg=-0.0525) USER MOD Set 1.2: A 55 ASN : amide:sc= -0.385 K(o=0.54,f=-10!) USER MOD Single : A 19 THR OG1 : rot -29:sc= 0.0322 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 22 MET CE :methyl -157:sc= -0.465 (180deg=-2.29!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.298 X(o=-0.3,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -5.84! C(o=-5.8!,f=-5.8!) USER MOD Single : A 32 HIS : no HD1:sc= -10.8! C(o=-11!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0205 K(o=-0.021,f=-1.7!) USER MOD Single : A 46 GLN : amide:sc= -0.0505 X(o=-0.051,f=0) USER MOD Single : A 47 THR OG1 : rot -63:sc= -0.15 USER MOD Single : A 48 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.3) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.9 USER MOD Single : A 53 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.0038) USER MOD Single : A 56 ASN : amide:sc= -0.0511 K(o=-0.051,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.898 2.277 -2.885 1.00 0.00 N ATOM 255 CA THR A 19 2.328 3.113 -1.836 1.00 0.00 C ATOM 256 C THR A 19 0.893 3.508 -2.168 1.00 0.00 C ATOM 257 O THR A 19 0.073 3.710 -1.273 1.00 0.00 O ATOM 258 CB THR A 19 3.162 4.390 -1.620 1.00 0.00 C ATOM 259 OG1 THR A 19 3.168 5.180 -2.814 1.00 0.00 O ATOM 260 CG2 THR A 19 4.591 4.043 -1.229 1.00 0.00 C ATOM 0 HA THR A 19 2.338 2.522 -0.920 1.00 0.00 H new ATOM 0 HB THR A 19 2.708 4.961 -0.810 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.072 4.595 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.161 4.960 -1.082 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.585 3.467 -0.304 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.052 3.453 -2.021 1.00 0.00 H new ATOM 268 N ASN A 20 0.597 3.616 -3.459 1.00 0.00 N ATOM 269 CA ASN A 20 -0.740 3.986 -3.908 1.00 0.00 C ATOM 270 C ASN A 20 -1.782 3.001 -3.387 1.00 0.00 C ATOM 271 O ASN A 20 -2.710 3.381 -2.673 1.00 0.00 O ATOM 272 CB ASN A 20 -0.791 4.039 -5.436 1.00 0.00 C ATOM 273 CG ASN A 20 -0.449 5.413 -5.979 1.00 0.00 C ATOM 274 OD1 ASN A 20 -1.127 6.397 -5.682 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.608 5.486 -6.779 1.00 0.00 N ATOM 0 H ASN A 20 1.265 3.453 -4.212 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.969 4.974 -3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.096 3.306 -5.846 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.788 3.756 -5.774 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.887 6.384 -7.175 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.141 4.644 -6.998 1.00 0.00 H new ATOM 282 N VAL A 21 -1.621 1.732 -3.748 1.00 0.00 N ATOM 283 CA VAL A 21 -2.545 0.690 -3.316 1.00 0.00 C ATOM 284 C VAL A 21 -2.707 0.694 -1.800 1.00 0.00 C ATOM 285 O VAL A 21 -3.813 0.854 -1.285 1.00 0.00 O ATOM 286 CB VAL A 21 -2.071 -0.704 -3.767 1.00 0.00 C ATOM 287 CG1 VAL A 21 -3.056 -1.773 -3.320 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.882 -0.739 -5.276 1.00 0.00 C ATOM 0 H VAL A 21 -0.859 1.400 -4.339 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.506 0.906 -3.782 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.109 -0.911 -3.298 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.705 -2.751 -3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.137 -1.762 -2.233 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.034 -1.573 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.547 -1.731 -5.578 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.828 -0.511 -5.767 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.135 0.000 -5.566 1.00 0.00 H new ATOM 298 N MET A 22 -1.597 0.516 -1.091 1.00 0.00 N ATOM 299 CA MET A 22 -1.616 0.501 0.367 1.00 0.00 C ATOM 300 C MET A 22 -2.317 1.740 0.915 1.00 0.00 C ATOM 301 O MET A 22 -3.199 1.640 1.767 1.00 0.00 O ATOM 302 CB MET A 22 -0.191 0.422 0.916 1.00 0.00 C ATOM 303 CG MET A 22 0.518 -0.881 0.582 1.00 0.00 C ATOM 304 SD MET A 22 1.877 -1.242 1.711 1.00 0.00 S ATOM 305 CE MET A 22 3.278 -0.685 0.744 1.00 0.00 C ATOM 0 H MET A 22 -0.674 0.380 -1.502 1.00 0.00 H new ATOM 0 HA MET A 22 -2.171 -0.380 0.689 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.390 1.254 0.518 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.220 0.543 1.999 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.201 -1.699 0.612 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.901 -0.831 -0.437 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.181 -1.188 1.089 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.111 -0.920 -0.307 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.395 0.392 0.861 1.00 0.00 H new ATOM 315 N ARG A 23 -1.918 2.907 0.420 1.00 0.00 N ATOM 316 CA ARG A 23 -2.507 4.166 0.861 1.00 0.00 C ATOM 317 C ARG A 23 -4.029 4.116 0.767 1.00 0.00 C ATOM 318 O ARG A 23 -4.728 4.251 1.771 1.00 0.00 O ATOM 319 CB ARG A 23 -1.970 5.326 0.022 1.00 0.00 C ATOM 320 CG ARG A 23 -0.712 5.960 0.593 1.00 0.00 C ATOM 321 CD ARG A 23 -0.097 6.953 -0.381 1.00 0.00 C ATOM 322 NE ARG A 23 0.771 7.915 0.293 1.00 0.00 N ATOM 323 CZ ARG A 23 1.145 9.071 -0.245 1.00 0.00 C ATOM 324 NH1 ARG A 23 0.729 9.406 -1.458 1.00 0.00 N ATOM 325 NH2 ARG A 23 1.937 9.893 0.431 1.00 0.00 N ATOM 0 H ARG A 23 -1.189 3.007 -0.287 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.230 4.323 1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.761 4.968 -0.986 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.744 6.089 -0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.951 6.466 1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.014 5.182 0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.476 6.414 -1.135 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.891 7.486 -0.905 1.00 0.00 H new ATOM 0 HE ARG A 23 1.109 7.687 1.228 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.120 8.776 -1.981 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.017 10.294 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.259 9.638 1.364 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.224 10.780 0.017 1.00 0.00 H new ATOM 339 N SER A 24 -4.535 3.923 -0.447 1.00 0.00 N ATOM 340 CA SER A 24 -5.974 3.861 -0.674 1.00 0.00 C ATOM 341 C SER A 24 -6.650 2.969 0.364 1.00 0.00 C ATOM 342 O SER A 24 -7.558 3.403 1.073 1.00 0.00 O ATOM 343 CB SER A 24 -6.268 3.337 -2.081 1.00 0.00 C ATOM 344 OG SER A 24 -7.576 3.691 -2.494 1.00 0.00 O ATOM 0 H SER A 24 -3.970 3.807 -1.288 1.00 0.00 H new ATOM 0 HA SER A 24 -6.375 4.870 -0.578 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.539 3.742 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.159 2.253 -2.099 1.00 0.00 H new ATOM 0 HG SER A 24 -7.739 3.346 -3.397 1.00 0.00 H new ATOM 350 N TRP A 25 -6.199 1.723 0.446 1.00 0.00 N ATOM 351 CA TRP A 25 -6.759 0.769 1.397 1.00 0.00 C ATOM 352 C TRP A 25 -6.794 1.359 2.803 1.00 0.00 C ATOM 353 O TRP A 25 -7.849 1.417 3.437 1.00 0.00 O ATOM 354 CB TRP A 25 -5.944 -0.525 1.394 1.00 0.00 C ATOM 355 CG TRP A 25 -6.414 -1.526 2.406 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.356 -2.497 2.221 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.965 -1.651 3.759 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.519 -3.220 3.379 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.677 -2.721 4.337 1.00 0.00 C ATOM 360 CE3 TRP A 25 -5.030 -0.966 4.539 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.482 -3.118 5.657 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.838 -1.361 5.849 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.560 -2.429 6.397 1.00 0.00 C ATOM 0 H TRP A 25 -5.448 1.349 -0.134 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.781 0.546 1.091 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.991 -0.973 0.401 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.898 -0.287 1.587 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.894 -2.671 1.301 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.163 -4.001 3.504 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.467 -0.142 4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -7.039 -3.940 6.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -4.119 -0.837 6.461 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.385 -2.714 7.424 1.00 0.00 H new ATOM 374 N LEU A 26 -5.636 1.795 3.286 1.00 0.00 N ATOM 375 CA LEU A 26 -5.534 2.381 4.618 1.00 0.00 C ATOM 376 C LEU A 26 -6.632 3.416 4.843 1.00 0.00 C ATOM 377 O LEU A 26 -7.329 3.386 5.858 1.00 0.00 O ATOM 378 CB LEU A 26 -4.161 3.028 4.808 1.00 0.00 C ATOM 379 CG LEU A 26 -3.744 3.303 6.253 1.00 0.00 C ATOM 380 CD1 LEU A 26 -3.214 2.036 6.907 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.699 4.409 6.305 1.00 0.00 C ATOM 0 H LEU A 26 -4.754 1.754 2.775 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.657 1.583 5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.411 2.383 4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.147 3.971 4.261 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.622 3.633 6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.922 2.252 7.935 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.991 1.272 6.903 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.348 1.675 6.352 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.414 4.592 7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.821 4.107 5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.113 5.322 5.877 1.00 0.00 H new ATOM 393 N PHE A 27 -6.783 4.328 3.889 1.00 0.00 N ATOM 394 CA PHE A 27 -7.797 5.372 3.982 1.00 0.00 C ATOM 395 C PHE A 27 -9.193 4.765 4.084 1.00 0.00 C ATOM 396 O PHE A 27 -10.000 5.176 4.917 1.00 0.00 O ATOM 397 CB PHE A 27 -7.719 6.299 2.767 1.00 0.00 C ATOM 398 CG PHE A 27 -6.440 7.084 2.694 1.00 0.00 C ATOM 399 CD1 PHE A 27 -6.062 7.916 3.734 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.617 6.989 1.583 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.886 8.640 3.670 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.440 7.710 1.513 1.00 0.00 C ATOM 403 CZ PHE A 27 -4.074 8.537 2.557 1.00 0.00 C ATOM 0 H PHE A 27 -6.216 4.366 3.042 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.604 5.952 4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.824 5.705 1.859 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.560 6.992 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.694 8.000 4.606 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.898 6.345 0.763 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.603 9.285 4.489 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.807 7.627 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.155 9.102 2.503 1.00 0.00 H new ATOM 413 N GLN A 28 -9.470 3.786 3.229 1.00 0.00 N ATOM 414 CA GLN A 28 -10.769 3.123 3.222 1.00 0.00 C ATOM 415 C GLN A 28 -11.079 2.518 4.587 1.00 0.00 C ATOM 416 O GLN A 28 -12.240 2.416 4.984 1.00 0.00 O ATOM 417 CB GLN A 28 -10.804 2.035 2.148 1.00 0.00 C ATOM 418 CG GLN A 28 -10.960 2.578 0.736 1.00 0.00 C ATOM 419 CD GLN A 28 -11.190 1.484 -0.287 1.00 0.00 C ATOM 420 OE1 GLN A 28 -12.306 1.298 -0.775 1.00 0.00 O ATOM 421 NE2 GLN A 28 -10.133 0.752 -0.620 1.00 0.00 N ATOM 0 H GLN A 28 -8.813 3.434 2.533 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.529 3.871 2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.885 1.451 2.204 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.628 1.354 2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.796 3.277 0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.066 3.141 0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.227 0.940 -0.191 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.227 0.002 -1.305 1.00 0.00 H new ATOM 430 N HIS A 29 -10.033 2.116 5.302 1.00 0.00 N ATOM 431 CA HIS A 29 -10.193 1.520 6.623 1.00 0.00 C ATOM 432 C HIS A 29 -9.458 2.337 7.681 1.00 0.00 C ATOM 433 O HIS A 29 -8.969 1.792 8.671 1.00 0.00 O ATOM 434 CB HIS A 29 -9.676 0.081 6.623 1.00 0.00 C ATOM 435 CG HIS A 29 -9.942 -0.651 5.344 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.167 -1.203 5.033 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.132 -0.919 4.293 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.099 -1.780 3.847 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.875 -1.622 3.376 1.00 0.00 N ATOM 0 H HIS A 29 -9.065 2.192 4.988 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.256 1.516 6.866 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.602 0.089 6.811 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.139 -0.463 7.446 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.095 -0.633 4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.907 -2.294 3.347 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.537 -1.966 2.477 1.00 0.00 H new ATOM 448 N ILE A 30 -9.383 3.646 7.464 1.00 0.00 N ATOM 449 CA ILE A 30 -8.708 4.537 8.399 1.00 0.00 C ATOM 450 C ILE A 30 -9.075 4.203 9.841 1.00 0.00 C ATOM 451 O ILE A 30 -8.208 4.117 10.709 1.00 0.00 O ATOM 452 CB ILE A 30 -9.055 6.012 8.121 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.289 6.928 9.079 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.554 6.237 8.250 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.930 7.344 8.560 1.00 0.00 C ATOM 0 H ILE A 30 -9.781 4.113 6.649 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.637 4.391 8.257 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.758 6.254 7.101 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.885 7.821 9.270 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.164 6.418 10.034 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.783 7.284 8.051 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.080 5.607 7.532 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.875 5.981 9.260 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.444 7.992 9.290 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.316 6.458 8.396 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -7.049 7.882 7.620 1.00 0.00 H new ATOM 467 N GLY A 31 -10.368 4.014 10.088 1.00 0.00 N ATOM 468 CA GLY A 31 -10.828 3.689 11.425 1.00 0.00 C ATOM 469 C GLY A 31 -10.099 2.499 12.016 1.00 0.00 C ATOM 470 O GLY A 31 -9.645 2.544 13.160 1.00 0.00 O ATOM 0 H GLY A 31 -11.105 4.080 9.386 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.690 4.554 12.074 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.897 3.479 11.397 1.00 0.00 H new ATOM 474 N HIS A 32 -9.987 1.428 11.235 1.00 0.00 N ATOM 475 CA HIS A 32 -9.309 0.219 11.689 1.00 0.00 C ATOM 476 C HIS A 32 -8.338 -0.289 10.627 1.00 0.00 C ATOM 477 O HIS A 32 -8.657 -1.174 9.832 1.00 0.00 O ATOM 478 CB HIS A 32 -10.330 -0.868 12.025 1.00 0.00 C ATOM 479 CG HIS A 32 -9.736 -2.049 12.730 1.00 0.00 C ATOM 480 ND1 HIS A 32 -9.332 -2.015 14.048 1.00 0.00 N ATOM 481 CD2 HIS A 32 -9.481 -3.305 12.292 1.00 0.00 C ATOM 482 CE1 HIS A 32 -8.853 -3.197 14.390 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.932 -3.998 13.343 1.00 0.00 N ATOM 0 H HIS A 32 -10.357 1.373 10.286 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.743 0.464 12.587 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.114 -0.439 12.649 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.805 -1.206 11.104 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -9.673 -3.690 11.301 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.463 -3.463 15.361 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.634 -4.973 13.319 1.00 0.00 H new ATOM 492 N PRO A 33 -7.124 0.282 10.612 1.00 0.00 N ATOM 493 CA PRO A 33 -6.082 -0.098 9.653 1.00 0.00 C ATOM 494 C PRO A 33 -5.530 -1.494 9.920 1.00 0.00 C ATOM 495 O PRO A 33 -4.460 -1.646 10.510 1.00 0.00 O ATOM 496 CB PRO A 33 -4.996 0.958 9.873 1.00 0.00 C ATOM 497 CG PRO A 33 -5.196 1.421 11.275 1.00 0.00 C ATOM 498 CD PRO A 33 -6.676 1.342 11.530 1.00 0.00 C ATOM 0 HA PRO A 33 -6.461 -0.133 8.632 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.000 0.537 9.733 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.096 1.782 9.166 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.645 0.793 11.976 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.831 2.440 11.405 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.892 1.092 12.569 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.171 2.290 11.321 1.00 0.00 H new ATOM 506 N TYR A 34 -6.265 -2.510 9.482 1.00 0.00 N ATOM 507 CA TYR A 34 -5.849 -3.894 9.676 1.00 0.00 C ATOM 508 C TYR A 34 -6.086 -4.716 8.413 1.00 0.00 C ATOM 509 O TYR A 34 -7.219 -5.037 8.053 1.00 0.00 O ATOM 510 CB TYR A 34 -6.605 -4.516 10.852 1.00 0.00 C ATOM 511 CG TYR A 34 -6.218 -3.937 12.194 1.00 0.00 C ATOM 512 CD1 TYR A 34 -6.608 -2.655 12.559 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.464 -4.674 13.099 1.00 0.00 C ATOM 514 CE1 TYR A 34 -6.257 -2.122 13.784 1.00 0.00 C ATOM 515 CE2 TYR A 34 -5.109 -4.151 14.327 1.00 0.00 C ATOM 516 CZ TYR A 34 -5.507 -2.874 14.664 1.00 0.00 C ATOM 517 OH TYR A 34 -5.156 -2.348 15.886 1.00 0.00 O ATOM 0 H TYR A 34 -7.152 -2.401 8.990 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.781 -3.898 9.896 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.675 -4.376 10.700 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.423 -5.591 10.863 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -7.196 -2.064 11.873 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.150 -5.674 12.837 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.568 -1.123 14.051 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.524 -4.738 15.019 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.630 -3.006 16.386 1.00 0.00 H new ATOM 527 N PRO A 35 -4.991 -5.065 7.722 1.00 0.00 N ATOM 528 CA PRO A 35 -5.052 -5.855 6.488 1.00 0.00 C ATOM 529 C PRO A 35 -5.470 -7.299 6.745 1.00 0.00 C ATOM 530 O PRO A 35 -5.052 -7.913 7.727 1.00 0.00 O ATOM 531 CB PRO A 35 -3.616 -5.800 5.961 1.00 0.00 C ATOM 532 CG PRO A 35 -2.777 -5.564 7.169 1.00 0.00 C ATOM 533 CD PRO A 35 -3.609 -4.716 8.092 1.00 0.00 C ATOM 0 HA PRO A 35 -5.792 -5.465 5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.341 -6.730 5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.493 -5.000 5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.504 -6.506 7.645 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.848 -5.059 6.906 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.404 -4.941 9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.411 -3.654 7.950 1.00 0.00 H new ATOM 541 N THR A 36 -6.298 -7.837 5.854 1.00 0.00 N ATOM 542 CA THR A 36 -6.773 -9.209 5.985 1.00 0.00 C ATOM 543 C THR A 36 -5.864 -10.179 5.239 1.00 0.00 C ATOM 544 O THR A 36 -5.299 -9.839 4.200 1.00 0.00 O ATOM 545 CB THR A 36 -8.211 -9.358 5.452 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.203 -9.388 4.021 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.088 -8.212 5.935 1.00 0.00 C ATOM 0 H THR A 36 -6.653 -7.344 5.035 1.00 0.00 H new ATOM 0 HA THR A 36 -6.760 -9.448 7.048 1.00 0.00 H new ATOM 0 HB THR A 36 -8.620 -10.294 5.832 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.121 -9.485 3.691 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.098 -8.338 5.546 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.116 -8.210 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.679 -7.266 5.580 1.00 0.00 H new ATOM 555 N GLU A 37 -5.729 -11.388 5.776 1.00 0.00 N ATOM 556 CA GLU A 37 -4.888 -12.407 5.159 1.00 0.00 C ATOM 557 C GLU A 37 -4.955 -12.320 3.637 1.00 0.00 C ATOM 558 O GLU A 37 -3.953 -12.515 2.949 1.00 0.00 O ATOM 559 CB GLU A 37 -5.317 -13.801 5.621 1.00 0.00 C ATOM 560 CG GLU A 37 -6.419 -14.411 4.772 1.00 0.00 C ATOM 561 CD GLU A 37 -6.809 -15.802 5.233 1.00 0.00 C ATOM 562 OE1 GLU A 37 -7.347 -15.927 6.353 1.00 0.00 O ATOM 563 OE2 GLU A 37 -6.576 -16.765 4.473 1.00 0.00 O ATOM 0 H GLU A 37 -6.191 -11.685 6.636 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.859 -12.230 5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.450 -14.462 5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.656 -13.743 6.655 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.295 -13.764 4.801 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.090 -14.455 3.734 1.00 0.00 H new ATOM 570 N ASP A 38 -6.143 -12.027 3.119 1.00 0.00 N ATOM 571 CA ASP A 38 -6.342 -11.913 1.679 1.00 0.00 C ATOM 572 C ASP A 38 -5.721 -10.626 1.144 1.00 0.00 C ATOM 573 O ASP A 38 -5.059 -10.630 0.107 1.00 0.00 O ATOM 574 CB ASP A 38 -7.833 -11.952 1.344 1.00 0.00 C ATOM 575 CG ASP A 38 -8.403 -13.356 1.400 1.00 0.00 C ATOM 576 OD1 ASP A 38 -8.385 -13.961 2.492 1.00 0.00 O ATOM 577 OD2 ASP A 38 -8.867 -13.849 0.351 1.00 0.00 O ATOM 0 H ASP A 38 -6.983 -11.864 3.675 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.848 -12.759 1.201 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.376 -11.315 2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.989 -11.539 0.347 1.00 0.00 H new ATOM 582 N GLU A 39 -5.940 -9.528 1.860 1.00 0.00 N ATOM 583 CA GLU A 39 -5.404 -8.234 1.455 1.00 0.00 C ATOM 584 C GLU A 39 -3.887 -8.297 1.304 1.00 0.00 C ATOM 585 O GLU A 39 -3.328 -7.805 0.323 1.00 0.00 O ATOM 586 CB GLU A 39 -5.781 -7.158 2.476 1.00 0.00 C ATOM 587 CG GLU A 39 -7.250 -6.771 2.438 1.00 0.00 C ATOM 588 CD GLU A 39 -7.554 -5.740 1.369 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.695 -4.867 1.124 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.652 -5.806 0.777 1.00 0.00 O ATOM 0 H GLU A 39 -6.484 -9.509 2.722 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.838 -7.976 0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.534 -7.515 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.175 -6.270 2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.852 -7.662 2.260 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.543 -6.377 3.411 1.00 0.00 H new ATOM 597 N LYS A 40 -3.225 -8.905 2.282 1.00 0.00 N ATOM 598 CA LYS A 40 -1.773 -9.035 2.260 1.00 0.00 C ATOM 599 C LYS A 40 -1.318 -9.842 1.049 1.00 0.00 C ATOM 600 O LYS A 40 -0.231 -9.621 0.515 1.00 0.00 O ATOM 601 CB LYS A 40 -1.280 -9.703 3.546 1.00 0.00 C ATOM 602 CG LYS A 40 -2.039 -9.265 4.787 1.00 0.00 C ATOM 603 CD LYS A 40 -1.152 -9.295 6.021 1.00 0.00 C ATOM 604 CE LYS A 40 -1.961 -9.556 7.282 1.00 0.00 C ATOM 605 NZ LYS A 40 -1.302 -8.991 8.492 1.00 0.00 N ATOM 0 H LYS A 40 -3.672 -9.316 3.101 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.345 -8.035 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.366 -10.784 3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.222 -9.479 3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.427 -8.257 4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.898 -9.918 4.939 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.394 -10.070 5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.625 -8.345 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.954 -9.120 7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.096 -10.630 7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.964 -9.766 9.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.496 -8.400 8.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.985 -8.411 9.021 1.00 0.00 H new ATOM 619 N LYS A 41 -2.156 -10.779 0.618 1.00 0.00 N ATOM 620 CA LYS A 41 -1.841 -11.618 -0.532 1.00 0.00 C ATOM 621 C LYS A 41 -2.075 -10.863 -1.836 1.00 0.00 C ATOM 622 O LYS A 41 -1.176 -10.755 -2.670 1.00 0.00 O ATOM 623 CB LYS A 41 -2.691 -12.891 -0.508 1.00 0.00 C ATOM 624 CG LYS A 41 -2.172 -13.950 0.449 1.00 0.00 C ATOM 625 CD LYS A 41 -2.952 -15.248 0.320 1.00 0.00 C ATOM 626 CE LYS A 41 -2.475 -16.287 1.323 1.00 0.00 C ATOM 627 NZ LYS A 41 -2.744 -17.675 0.854 1.00 0.00 N ATOM 0 H LYS A 41 -3.059 -10.976 1.048 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.787 -11.890 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.712 -12.631 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.731 -13.310 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.117 -14.137 0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.242 -13.582 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.013 -15.053 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.843 -15.640 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.406 -16.162 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.972 -16.124 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.404 -18.354 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.767 -17.802 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.249 -17.840 -0.046 1.00 0.00 H new ATOM 641 N GLN A 42 -3.286 -10.342 -2.005 1.00 0.00 N ATOM 642 CA GLN A 42 -3.636 -9.596 -3.208 1.00 0.00 C ATOM 643 C GLN A 42 -2.754 -8.361 -3.358 1.00 0.00 C ATOM 644 O GLN A 42 -2.121 -8.160 -4.395 1.00 0.00 O ATOM 645 CB GLN A 42 -5.109 -9.185 -3.169 1.00 0.00 C ATOM 646 CG GLN A 42 -6.063 -10.356 -3.001 1.00 0.00 C ATOM 647 CD GLN A 42 -6.286 -11.118 -4.293 1.00 0.00 C ATOM 648 OE1 GLN A 42 -5.964 -10.631 -5.377 1.00 0.00 O ATOM 649 NE2 GLN A 42 -6.840 -12.320 -4.184 1.00 0.00 N ATOM 0 H GLN A 42 -4.041 -10.423 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.471 -10.244 -4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.260 -8.483 -2.349 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.355 -8.656 -4.090 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.668 -11.036 -2.246 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.020 -9.989 -2.630 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.091 -12.684 -3.265 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.014 -12.879 -5.019 1.00 0.00 H new ATOM 658 N ILE A 43 -2.719 -7.535 -2.317 1.00 0.00 N ATOM 659 CA ILE A 43 -1.915 -6.320 -2.334 1.00 0.00 C ATOM 660 C ILE A 43 -0.477 -6.618 -2.745 1.00 0.00 C ATOM 661 O ILE A 43 0.057 -5.998 -3.664 1.00 0.00 O ATOM 662 CB ILE A 43 -1.911 -5.629 -0.957 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.323 -5.172 -0.587 1.00 0.00 C ATOM 664 CG2 ILE A 43 -0.950 -4.449 -0.960 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.456 -4.723 0.851 1.00 0.00 C ATOM 0 H ILE A 43 -3.238 -7.686 -1.452 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.368 -5.651 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.574 -6.346 -0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.614 -4.352 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.020 -5.990 -0.770 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.958 -3.971 0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.057 -4.801 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.260 -3.729 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.483 -4.413 1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.196 -5.547 1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.784 -3.884 1.034 1.00 0.00 H new ATOM 677 N ALA A 44 0.143 -7.572 -2.059 1.00 0.00 N ATOM 678 CA ALA A 44 1.518 -7.955 -2.355 1.00 0.00 C ATOM 679 C ALA A 44 1.758 -8.019 -3.860 1.00 0.00 C ATOM 680 O ALA A 44 2.830 -7.654 -4.343 1.00 0.00 O ATOM 681 CB ALA A 44 1.844 -9.294 -1.710 1.00 0.00 C ATOM 0 H ALA A 44 -0.285 -8.094 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 44 2.178 -7.194 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.874 -9.567 -1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.721 -9.217 -0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.171 -10.058 -2.098 1.00 0.00 H new ATOM 687 N ALA A 45 0.754 -8.485 -4.595 1.00 0.00 N ATOM 688 CA ALA A 45 0.856 -8.595 -6.045 1.00 0.00 C ATOM 689 C ALA A 45 0.767 -7.224 -6.707 1.00 0.00 C ATOM 690 O ALA A 45 1.724 -6.763 -7.329 1.00 0.00 O ATOM 691 CB ALA A 45 -0.231 -9.514 -6.582 1.00 0.00 C ATOM 0 H ALA A 45 -0.139 -8.792 -4.210 1.00 0.00 H new ATOM 0 HA ALA A 45 1.829 -9.023 -6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.143 -9.587 -7.666 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.120 -10.505 -6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.210 -9.110 -6.324 1.00 0.00 H new ATOM 697 N GLN A 46 -0.387 -6.579 -6.570 1.00 0.00 N ATOM 698 CA GLN A 46 -0.599 -5.262 -7.157 1.00 0.00 C ATOM 699 C GLN A 46 0.588 -4.345 -6.882 1.00 0.00 C ATOM 700 O GLN A 46 0.989 -3.556 -7.738 1.00 0.00 O ATOM 701 CB GLN A 46 -1.881 -4.635 -6.605 1.00 0.00 C ATOM 702 CG GLN A 46 -3.150 -5.317 -7.091 1.00 0.00 C ATOM 703 CD GLN A 46 -3.685 -4.711 -8.373 1.00 0.00 C ATOM 704 OE1 GLN A 46 -3.690 -5.354 -9.423 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.139 -3.465 -8.294 1.00 0.00 N ATOM 0 H GLN A 46 -1.189 -6.947 -6.058 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.697 -5.385 -8.236 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.853 -4.671 -5.516 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -1.912 -3.583 -6.889 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.950 -6.377 -7.251 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.913 -5.250 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.116 -2.969 -7.403 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.511 -3.004 -9.124 1.00 0.00 H new ATOM 714 N THR A 47 1.148 -4.454 -5.681 1.00 0.00 N ATOM 715 CA THR A 47 2.289 -3.634 -5.292 1.00 0.00 C ATOM 716 C THR A 47 3.602 -4.367 -5.541 1.00 0.00 C ATOM 717 O THR A 47 4.671 -3.757 -5.551 1.00 0.00 O ATOM 718 CB THR A 47 2.212 -3.233 -3.807 1.00 0.00 C ATOM 719 OG1 THR A 47 2.373 -4.389 -2.978 1.00 0.00 O ATOM 720 CG2 THR A 47 0.882 -2.562 -3.496 1.00 0.00 C ATOM 0 H THR A 47 0.830 -5.102 -4.961 1.00 0.00 H new ATOM 0 HA THR A 47 2.256 -2.734 -5.906 1.00 0.00 H new ATOM 0 HB THR A 47 3.015 -2.525 -3.603 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.638 -5.016 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.851 -2.288 -2.442 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.775 -1.666 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.067 -3.251 -3.716 1.00 0.00 H new ATOM 728 N ASN A 48 3.515 -5.677 -5.743 1.00 0.00 N ATOM 729 CA ASN A 48 4.698 -6.493 -5.992 1.00 0.00 C ATOM 730 C ASN A 48 5.579 -6.568 -4.749 1.00 0.00 C ATOM 731 O ASN A 48 6.805 -6.638 -4.847 1.00 0.00 O ATOM 732 CB ASN A 48 5.499 -5.922 -7.165 1.00 0.00 C ATOM 733 CG ASN A 48 6.465 -6.932 -7.751 1.00 0.00 C ATOM 734 OD1 ASN A 48 6.200 -8.135 -7.750 1.00 0.00 O ATOM 735 ND2 ASN A 48 7.593 -6.447 -8.257 1.00 0.00 N ATOM 0 H ASN A 48 2.637 -6.197 -5.739 1.00 0.00 H new ATOM 0 HA ASN A 48 4.367 -7.501 -6.242 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.812 -5.587 -7.942 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.053 -5.045 -6.830 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.281 -7.079 -8.666 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.771 -5.443 -8.236 1.00 0.00 H new ATOM 742 N LEU A 49 4.947 -6.554 -3.581 1.00 0.00 N ATOM 743 CA LEU A 49 5.672 -6.622 -2.317 1.00 0.00 C ATOM 744 C LEU A 49 5.416 -7.950 -1.612 1.00 0.00 C ATOM 745 O LEU A 49 4.413 -8.618 -1.868 1.00 0.00 O ATOM 746 CB LEU A 49 5.262 -5.461 -1.409 1.00 0.00 C ATOM 747 CG LEU A 49 5.253 -4.075 -2.053 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.699 -3.040 -1.086 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.654 -3.688 -2.506 1.00 0.00 C ATOM 0 H LEU A 49 3.933 -6.496 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 49 6.738 -6.547 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.264 -5.665 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.939 -5.438 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 49 4.605 -4.107 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.700 -2.060 -1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.679 -3.308 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.320 -3.009 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.629 -2.698 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.324 -3.674 -1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.014 -4.414 -3.235 1.00 0.00 H new ATOM 761 N THR A 50 6.328 -8.327 -0.722 1.00 0.00 N ATOM 762 CA THR A 50 6.200 -9.574 0.021 1.00 0.00 C ATOM 763 C THR A 50 5.361 -9.382 1.279 1.00 0.00 C ATOM 764 O THR A 50 5.406 -8.327 1.913 1.00 0.00 O ATOM 765 CB THR A 50 7.579 -10.135 0.419 1.00 0.00 C ATOM 766 OG1 THR A 50 8.373 -9.104 1.017 1.00 0.00 O ATOM 767 CG2 THR A 50 8.303 -10.700 -0.793 1.00 0.00 C ATOM 0 H THR A 50 7.164 -7.786 -0.498 1.00 0.00 H new ATOM 0 HA THR A 50 5.703 -10.285 -0.639 1.00 0.00 H new ATOM 0 HB THR A 50 7.426 -10.939 1.139 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.247 -9.469 1.269 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.274 -11.090 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.710 -11.504 -1.229 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.445 -9.912 -1.532 1.00 0.00 H new ATOM 775 N LEU A 51 4.595 -10.407 1.636 1.00 0.00 N ATOM 776 CA LEU A 51 3.744 -10.351 2.819 1.00 0.00 C ATOM 777 C LEU A 51 4.412 -9.550 3.933 1.00 0.00 C ATOM 778 O LEU A 51 3.748 -8.829 4.678 1.00 0.00 O ATOM 779 CB LEU A 51 3.428 -11.764 3.312 1.00 0.00 C ATOM 780 CG LEU A 51 2.172 -12.412 2.729 1.00 0.00 C ATOM 781 CD1 LEU A 51 0.925 -11.677 3.196 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.241 -12.437 1.209 1.00 0.00 C ATOM 0 H LEU A 51 4.546 -11.287 1.123 1.00 0.00 H new ATOM 0 HA LEU A 51 2.815 -9.852 2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.281 -12.405 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.328 -11.735 4.397 1.00 0.00 H new ATOM 0 HG LEU A 51 2.118 -13.440 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.041 -12.153 2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.868 -11.712 4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.971 -10.638 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.339 -12.902 0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.321 -11.418 0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.113 -13.010 0.894 1.00 0.00 H new ATOM 794 N LEU A 52 5.730 -9.680 4.038 1.00 0.00 N ATOM 795 CA LEU A 52 6.490 -8.966 5.059 1.00 0.00 C ATOM 796 C LEU A 52 6.483 -7.464 4.793 1.00 0.00 C ATOM 797 O LEU A 52 6.095 -6.674 5.653 1.00 0.00 O ATOM 798 CB LEU A 52 7.929 -9.481 5.104 1.00 0.00 C ATOM 799 CG LEU A 52 8.697 -9.216 6.400 1.00 0.00 C ATOM 800 CD1 LEU A 52 8.346 -10.257 7.451 1.00 0.00 C ATOM 801 CD2 LEU A 52 10.196 -9.202 6.139 1.00 0.00 C ATOM 0 H LEU A 52 6.295 -10.273 3.429 1.00 0.00 H new ATOM 0 HA LEU A 52 6.015 -9.147 6.023 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.914 -10.556 4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.481 -9.030 4.279 1.00 0.00 H new ATOM 0 HG LEU A 52 8.406 -8.236 6.778 1.00 0.00 H new ATOM 0 HD11 LEU A 52 8.902 -10.052 8.366 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.277 -10.217 7.660 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.607 -11.249 7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.726 -9.012 7.072 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.504 -10.167 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.433 -8.417 5.421 1.00 0.00 H new ATOM 813 N GLN A 53 6.912 -7.079 3.596 1.00 0.00 N ATOM 814 CA GLN A 53 6.953 -5.672 3.216 1.00 0.00 C ATOM 815 C GLN A 53 5.591 -5.015 3.411 1.00 0.00 C ATOM 816 O GLN A 53 5.461 -4.035 4.145 1.00 0.00 O ATOM 817 CB GLN A 53 7.399 -5.527 1.760 1.00 0.00 C ATOM 818 CG GLN A 53 8.858 -5.886 1.532 1.00 0.00 C ATOM 819 CD GLN A 53 9.444 -5.198 0.314 1.00 0.00 C ATOM 820 OE1 GLN A 53 10.370 -4.394 0.427 1.00 0.00 O ATOM 821 NE2 GLN A 53 8.907 -5.512 -0.859 1.00 0.00 N ATOM 0 H GLN A 53 7.236 -7.721 2.873 1.00 0.00 H new ATOM 0 HA GLN A 53 7.674 -5.169 3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.775 -6.163 1.132 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.232 -4.499 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.438 -5.612 2.413 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.949 -6.966 1.414 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.141 -6.184 -0.906 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.261 -5.082 -1.713 1.00 0.00 H new ATOM 830 N VAL A 54 4.576 -5.561 2.749 1.00 0.00 N ATOM 831 CA VAL A 54 3.222 -5.029 2.850 1.00 0.00 C ATOM 832 C VAL A 54 2.833 -4.790 4.304 1.00 0.00 C ATOM 833 O VAL A 54 2.184 -3.796 4.628 1.00 0.00 O ATOM 834 CB VAL A 54 2.196 -5.979 2.204 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.784 -5.442 2.383 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.514 -6.186 0.731 1.00 0.00 C ATOM 0 H VAL A 54 4.666 -6.372 2.137 1.00 0.00 H new ATOM 0 HA VAL A 54 3.214 -4.080 2.314 1.00 0.00 H new ATOM 0 HB VAL A 54 2.257 -6.946 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.073 -6.126 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.561 -5.352 3.446 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.705 -4.463 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.779 -6.860 0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.482 -5.227 0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.509 -6.620 0.631 1.00 0.00 H new ATOM 846 N ASN A 55 3.234 -5.708 5.177 1.00 0.00 N ATOM 847 CA ASN A 55 2.927 -5.597 6.599 1.00 0.00 C ATOM 848 C ASN A 55 3.718 -4.460 7.239 1.00 0.00 C ATOM 849 O ASN A 55 3.142 -3.532 7.805 1.00 0.00 O ATOM 850 CB ASN A 55 3.237 -6.914 7.313 1.00 0.00 C ATOM 851 CG ASN A 55 2.047 -7.854 7.334 1.00 0.00 C ATOM 852 OD1 ASN A 55 0.901 -7.420 7.448 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.315 -9.150 7.224 1.00 0.00 N ATOM 0 H ASN A 55 3.772 -6.537 4.925 1.00 0.00 H new ATOM 0 HA ASN A 55 1.864 -5.378 6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.075 -7.404 6.818 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.549 -6.705 8.336 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.555 -9.830 7.232 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.281 -9.465 7.131 1.00 0.00 H new ATOM 860 N ASN A 56 5.041 -4.541 7.145 1.00 0.00 N ATOM 861 CA ASN A 56 5.912 -3.519 7.715 1.00 0.00 C ATOM 862 C ASN A 56 5.385 -2.121 7.406 1.00 0.00 C ATOM 863 O ASN A 56 5.176 -1.311 8.309 1.00 0.00 O ATOM 864 CB ASN A 56 7.335 -3.671 7.173 1.00 0.00 C ATOM 865 CG ASN A 56 8.092 -4.799 7.846 1.00 0.00 C ATOM 866 OD1 ASN A 56 7.858 -5.108 9.014 1.00 0.00 O ATOM 867 ND2 ASN A 56 9.007 -5.420 7.110 1.00 0.00 N ATOM 0 H ASN A 56 5.534 -5.303 6.680 1.00 0.00 H new ATOM 0 HA ASN A 56 5.926 -3.652 8.797 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.294 -3.854 6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.877 -2.737 7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.549 -6.186 7.510 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.168 -5.130 6.145 1.00 0.00 H new ATOM 874 N TRP A 57 5.171 -1.846 6.124 1.00 0.00 N ATOM 875 CA TRP A 57 4.667 -0.546 5.695 1.00 0.00 C ATOM 876 C TRP A 57 3.424 -0.156 6.487 1.00 0.00 C ATOM 877 O TRP A 57 3.327 0.958 7.001 1.00 0.00 O ATOM 878 CB TRP A 57 4.349 -0.567 4.199 1.00 0.00 C ATOM 879 CG TRP A 57 3.988 0.780 3.650 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.825 1.667 3.037 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.693 1.392 3.666 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.130 2.794 2.670 1.00 0.00 N ATOM 883 CE2 TRP A 57 2.820 2.650 3.044 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.440 1.000 4.142 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.741 3.515 2.890 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.370 1.860 3.988 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.525 3.106 3.366 1.00 0.00 C ATOM 0 H TRP A 57 5.338 -2.505 5.364 1.00 0.00 H new ATOM 0 HA TRP A 57 5.442 0.197 5.883 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.212 -0.953 3.657 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.525 -1.257 4.020 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.879 1.506 2.866 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.525 3.606 2.196 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.310 0.041 4.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 1.859 4.476 2.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.603 1.567 4.353 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.331 3.756 3.260 1.00 0.00 H new