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 50 THR OG1 : rot -75:sc= 0.324 USER MOD Set 1.2: A 53 GLN : amide:sc= 0.962 K(o=1.3,f=-0.074) USER MOD Set 2.1: A 40 LYS NZ :NH3+ 159:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 55 ASN : amide:sc= -0.35 K(o=0.87,f=-17!) USER MOD Single : A 19 THR OG1 : rot -27:sc= 0.0238 USER MOD Single : A 20 ASN : amide:sc= -0.0968 K(o=-0.097,f=-1.3!) USER MOD Single : A 22 MET CE :methyl -164:sc= -2.3 (180deg=-4.08!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.116 K(o=-0.12,f=-0.87) USER MOD Single : A 29 HIS : no HD1:sc= -5.85! C(o=-5.9!,f=-5.8!) USER MOD Single : A 32 HIS : no HD1:sc= -11.7! C(o=-12!,f=-13!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -62:sc= 0.615 USER MOD Single : A 48 ASN : amide:sc= -0.478 K(o=-0.48,f=-2.1) USER MOD Single : A 56 ASN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.887 2.280 -2.864 1.00 0.00 N ATOM 255 CA THR A 19 2.332 3.144 -1.830 1.00 0.00 C ATOM 256 C THR A 19 0.887 3.516 -2.142 1.00 0.00 C ATOM 257 O THR A 19 0.078 3.715 -1.236 1.00 0.00 O ATOM 258 CB THR A 19 3.159 4.433 -1.670 1.00 0.00 C ATOM 259 OG1 THR A 19 3.118 5.195 -2.881 1.00 0.00 O ATOM 260 CG2 THR A 19 4.603 4.109 -1.318 1.00 0.00 C ATOM 0 HA THR A 19 2.367 2.582 -0.897 1.00 0.00 H new ATOM 0 HB THR A 19 2.726 5.018 -0.858 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.975 4.593 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.168 5.035 -1.210 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.633 3.554 -0.380 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.044 3.505 -2.111 1.00 0.00 H new ATOM 268 N ASN A 20 0.569 3.609 -3.429 1.00 0.00 N ATOM 269 CA ASN A 20 -0.780 3.959 -3.860 1.00 0.00 C ATOM 270 C ASN A 20 -1.802 2.974 -3.300 1.00 0.00 C ATOM 271 O ASN A 20 -2.702 3.356 -2.552 1.00 0.00 O ATOM 272 CB ASN A 20 -0.859 3.979 -5.388 1.00 0.00 C ATOM 273 CG ASN A 20 -0.539 5.345 -5.965 1.00 0.00 C ATOM 274 OD1 ASN A 20 -0.866 6.373 -5.373 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.105 5.360 -7.127 1.00 0.00 N ATOM 0 H ASN A 20 1.227 3.447 -4.192 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.012 4.953 -3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.165 3.244 -5.795 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.859 3.680 -5.701 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.348 6.249 -7.564 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.356 4.482 -7.582 1.00 0.00 H new ATOM 282 N VAL A 21 -1.656 1.705 -3.667 1.00 0.00 N ATOM 283 CA VAL A 21 -2.564 0.665 -3.200 1.00 0.00 C ATOM 284 C VAL A 21 -2.708 0.701 -1.683 1.00 0.00 C ATOM 285 O VAL A 21 -3.805 0.891 -1.158 1.00 0.00 O ATOM 286 CB VAL A 21 -2.082 -0.735 -3.625 1.00 0.00 C ATOM 287 CG1 VAL A 21 -3.008 -1.809 -3.077 1.00 0.00 C ATOM 288 CG2 VAL A 21 -1.984 -0.826 -5.141 1.00 0.00 C ATOM 0 H VAL A 21 -0.917 1.373 -4.287 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.533 0.863 -3.659 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.088 -0.900 -3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.651 -2.791 -3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.022 -1.756 -1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.016 -1.651 -3.461 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.642 -1.821 -5.424 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.964 -0.640 -5.581 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.276 -0.082 -5.505 1.00 0.00 H new ATOM 298 N MET A 22 -1.593 0.519 -0.983 1.00 0.00 N ATOM 299 CA MET A 22 -1.595 0.533 0.475 1.00 0.00 C ATOM 300 C MET A 22 -2.273 1.792 1.006 1.00 0.00 C ATOM 301 O MET A 22 -3.137 1.721 1.880 1.00 0.00 O ATOM 302 CB MET A 22 -0.164 0.447 1.009 1.00 0.00 C ATOM 303 CG MET A 22 0.528 -0.867 0.685 1.00 0.00 C ATOM 304 SD MET A 22 1.938 -1.193 1.761 1.00 0.00 S ATOM 305 CE MET A 22 3.298 -0.781 0.670 1.00 0.00 C ATOM 0 H MET A 22 -0.677 0.360 -1.402 1.00 0.00 H new ATOM 0 HA MET A 22 -2.157 -0.334 0.821 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.420 1.268 0.593 1.00 0.00 H new ATOM 0 HB3 MET A 22 -0.180 0.583 2.090 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.189 -1.683 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.863 -0.851 -0.352 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.224 -1.191 1.073 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.113 -1.204 -0.318 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.385 0.303 0.590 1.00 0.00 H new ATOM 315 N ARG A 23 -1.876 2.943 0.472 1.00 0.00 N ATOM 316 CA ARG A 23 -2.445 4.217 0.894 1.00 0.00 C ATOM 317 C ARG A 23 -3.968 4.194 0.789 1.00 0.00 C ATOM 318 O ARG A 23 -4.671 4.355 1.786 1.00 0.00 O ATOM 319 CB ARG A 23 -1.882 5.357 0.044 1.00 0.00 C ATOM 320 CG ARG A 23 -0.582 5.933 0.582 1.00 0.00 C ATOM 321 CD ARG A 23 0.121 6.788 -0.460 1.00 0.00 C ATOM 322 NE ARG A 23 1.531 6.993 -0.139 1.00 0.00 N ATOM 323 CZ ARG A 23 2.245 8.020 -0.585 1.00 0.00 C ATOM 324 NH1 ARG A 23 1.684 8.932 -1.366 1.00 0.00 N ATOM 325 NH2 ARG A 23 3.524 8.137 -0.249 1.00 0.00 N ATOM 0 H ARG A 23 -1.163 3.019 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.172 4.381 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.717 4.995 -0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.624 6.153 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.788 6.533 1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.076 5.121 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.037 6.311 -1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.378 7.754 -0.533 1.00 0.00 H new ATOM 0 HE ARG A 23 1.993 6.310 0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.701 8.846 -1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.235 9.720 -1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.959 7.438 0.352 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.071 8.926 -0.592 1.00 0.00 H new ATOM 339 N SER A 24 -4.469 3.992 -0.426 1.00 0.00 N ATOM 340 CA SER A 24 -5.907 3.953 -0.662 1.00 0.00 C ATOM 341 C SER A 24 -6.601 3.055 0.358 1.00 0.00 C ATOM 342 O SER A 24 -7.558 3.466 1.013 1.00 0.00 O ATOM 343 CB SER A 24 -6.199 3.454 -2.079 1.00 0.00 C ATOM 344 OG SER A 24 -7.535 3.740 -2.455 1.00 0.00 O ATOM 0 H SER A 24 -3.900 3.853 -1.261 1.00 0.00 H new ATOM 0 HA SER A 24 -6.296 4.965 -0.553 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.511 3.924 -2.782 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.025 2.379 -2.133 1.00 0.00 H new ATOM 0 HG SER A 24 -7.696 3.413 -3.365 1.00 0.00 H new ATOM 350 N TRP A 25 -6.110 1.827 0.486 1.00 0.00 N ATOM 351 CA TRP A 25 -6.682 0.870 1.426 1.00 0.00 C ATOM 352 C TRP A 25 -6.730 1.452 2.834 1.00 0.00 C ATOM 353 O TRP A 25 -7.790 1.509 3.458 1.00 0.00 O ATOM 354 CB TRP A 25 -5.870 -0.426 1.423 1.00 0.00 C ATOM 355 CG TRP A 25 -6.356 -1.434 2.421 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.296 -2.403 2.216 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.927 -1.569 3.780 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.477 -3.133 3.366 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.648 -2.641 4.340 1.00 0.00 C ATOM 360 CE3 TRP A 25 -5.002 -0.890 4.578 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.473 -3.048 5.660 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.830 -1.294 5.889 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.562 -2.365 6.419 1.00 0.00 C ATOM 0 H TRP A 25 -5.318 1.471 -0.049 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.702 0.652 1.109 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.905 -0.866 0.426 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.826 -0.193 1.632 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.820 -2.571 1.287 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.123 -3.914 3.477 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.432 -0.065 4.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -7.036 -3.873 6.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -4.119 -0.775 6.515 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.404 -2.657 7.447 1.00 0.00 H new ATOM 374 N LEU A 26 -5.575 1.882 3.331 1.00 0.00 N ATOM 375 CA LEU A 26 -5.485 2.461 4.667 1.00 0.00 C ATOM 376 C LEU A 26 -6.582 3.498 4.886 1.00 0.00 C ATOM 377 O LEU A 26 -7.280 3.474 5.900 1.00 0.00 O ATOM 378 CB LEU A 26 -4.112 3.102 4.875 1.00 0.00 C ATOM 379 CG LEU A 26 -3.735 3.427 6.321 1.00 0.00 C ATOM 380 CD1 LEU A 26 -3.025 2.248 6.966 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.864 4.673 6.378 1.00 0.00 C ATOM 0 H LEU A 26 -4.688 1.841 2.829 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.618 1.659 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.355 2.433 4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.072 4.023 4.294 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.651 3.622 6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.765 2.498 7.994 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.683 1.379 6.959 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.117 2.020 6.407 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.605 4.889 7.415 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.953 4.506 5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.409 5.518 5.956 1.00 0.00 H new ATOM 393 N PHE A 27 -6.729 4.408 3.929 1.00 0.00 N ATOM 394 CA PHE A 27 -7.742 5.453 4.016 1.00 0.00 C ATOM 395 C PHE A 27 -9.138 4.849 4.134 1.00 0.00 C ATOM 396 O PHE A 27 -9.944 5.280 4.958 1.00 0.00 O ATOM 397 CB PHE A 27 -7.670 6.366 2.790 1.00 0.00 C ATOM 398 CG PHE A 27 -6.391 7.149 2.700 1.00 0.00 C ATOM 399 CD1 PHE A 27 -6.006 7.992 3.728 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.575 7.041 1.585 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.829 8.714 3.648 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.398 7.759 1.499 1.00 0.00 C ATOM 403 CZ PHE A 27 -4.025 8.598 2.532 1.00 0.00 C ATOM 0 H PHE A 27 -6.159 4.443 3.084 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.544 6.043 4.911 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.781 5.762 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.510 7.060 2.814 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.632 8.087 4.603 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.863 6.388 0.774 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.539 9.368 4.458 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.770 7.665 0.625 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.106 9.162 2.466 1.00 0.00 H new ATOM 413 N GLN A 28 -9.416 3.849 3.303 1.00 0.00 N ATOM 414 CA GLN A 28 -10.715 3.187 3.313 1.00 0.00 C ATOM 415 C GLN A 28 -11.010 2.589 4.685 1.00 0.00 C ATOM 416 O GLN A 28 -12.165 2.516 5.106 1.00 0.00 O ATOM 417 CB GLN A 28 -10.761 2.093 2.245 1.00 0.00 C ATOM 418 CG GLN A 28 -10.957 2.626 0.836 1.00 0.00 C ATOM 419 CD GLN A 28 -12.337 3.215 0.621 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.321 2.744 1.193 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.418 4.250 -0.206 1.00 0.00 N ATOM 0 H GLN A 28 -8.759 3.480 2.615 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.478 3.933 3.091 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.834 1.521 2.282 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.571 1.402 2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.205 3.388 0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.795 1.819 0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.577 4.608 -0.659 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.321 4.687 -0.389 1.00 0.00 H new ATOM 430 N HIS A 29 -9.959 2.161 5.377 1.00 0.00 N ATOM 431 CA HIS A 29 -10.106 1.568 6.702 1.00 0.00 C ATOM 432 C HIS A 29 -9.325 2.364 7.743 1.00 0.00 C ATOM 433 O HIS A 29 -8.802 1.800 8.705 1.00 0.00 O ATOM 434 CB HIS A 29 -9.630 0.116 6.690 1.00 0.00 C ATOM 435 CG HIS A 29 -9.886 -0.588 5.393 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.106 -1.143 5.066 1.00 0.00 N ATOM 437 CD2 HIS A 29 -9.072 -0.825 4.338 1.00 0.00 C ATOM 438 CE1 HIS A 29 -11.030 -1.692 3.867 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.807 -1.512 3.403 1.00 0.00 N ATOM 0 H HIS A 29 -8.997 2.214 5.043 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.162 1.593 6.969 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.561 0.091 6.903 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.128 -0.427 7.493 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.037 -0.529 4.248 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.832 -2.202 3.353 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.464 -1.831 2.497 1.00 0.00 H new ATOM 448 N ILE A 30 -9.248 3.675 7.543 1.00 0.00 N ATOM 449 CA ILE A 30 -8.530 4.548 8.464 1.00 0.00 C ATOM 450 C ILE A 30 -8.884 4.227 9.912 1.00 0.00 C ATOM 451 O ILE A 30 -8.006 4.116 10.767 1.00 0.00 O ATOM 452 CB ILE A 30 -8.837 6.031 8.189 1.00 0.00 C ATOM 453 CG1 ILE A 30 -8.053 6.924 9.153 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.330 6.295 8.310 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.601 7.102 8.768 1.00 0.00 C ATOM 0 H ILE A 30 -9.674 4.157 6.751 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.467 4.371 8.304 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.528 6.267 7.171 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.531 7.903 9.199 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.105 6.497 10.155 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.530 7.348 8.113 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.868 5.682 7.587 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.663 6.045 9.317 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.108 7.746 9.496 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.107 6.130 8.750 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.540 7.558 7.780 1.00 0.00 H new ATOM 467 N GLY A 31 -10.178 4.077 10.181 1.00 0.00 N ATOM 468 CA GLY A 31 -10.625 3.769 11.527 1.00 0.00 C ATOM 469 C GLY A 31 -9.925 2.556 12.107 1.00 0.00 C ATOM 470 O GLY A 31 -9.478 2.578 13.254 1.00 0.00 O ATOM 0 H GLY A 31 -10.924 4.163 9.491 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.447 4.630 12.171 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.701 3.594 11.518 1.00 0.00 H new ATOM 474 N HIS A 32 -9.831 1.494 11.313 1.00 0.00 N ATOM 475 CA HIS A 32 -9.181 0.265 11.755 1.00 0.00 C ATOM 476 C HIS A 32 -8.211 -0.249 10.695 1.00 0.00 C ATOM 477 O HIS A 32 -8.541 -1.114 9.885 1.00 0.00 O ATOM 478 CB HIS A 32 -10.227 -0.806 12.068 1.00 0.00 C ATOM 479 CG HIS A 32 -9.635 -2.120 12.474 1.00 0.00 C ATOM 480 ND1 HIS A 32 -10.117 -3.333 12.027 1.00 0.00 N ATOM 481 CD2 HIS A 32 -8.594 -2.409 13.290 1.00 0.00 C ATOM 482 CE1 HIS A 32 -9.399 -4.310 12.551 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.468 -3.776 13.321 1.00 0.00 N ATOM 0 H HIS A 32 -10.196 1.460 10.361 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.617 0.487 12.661 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.875 -0.446 12.867 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.856 -0.956 11.190 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.977 -1.697 13.818 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.548 -5.366 12.379 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.769 -4.295 13.852 1.00 0.00 H new ATOM 492 N PRO A 33 -6.986 0.297 10.699 1.00 0.00 N ATOM 493 CA PRO A 33 -5.944 -0.091 9.744 1.00 0.00 C ATOM 494 C PRO A 33 -5.423 -1.502 9.996 1.00 0.00 C ATOM 495 O PRO A 33 -4.356 -1.685 10.582 1.00 0.00 O ATOM 496 CB PRO A 33 -4.838 0.939 9.989 1.00 0.00 C ATOM 497 CG PRO A 33 -5.040 1.385 11.396 1.00 0.00 C ATOM 498 CD PRO A 33 -6.524 1.334 11.637 1.00 0.00 C ATOM 0 HA PRO A 33 -6.315 -0.104 8.719 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.850 0.499 9.851 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.915 1.775 9.294 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.509 0.735 12.092 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.655 2.394 11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.755 1.073 12.670 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.997 2.296 11.438 1.00 0.00 H new ATOM 506 N TYR A 34 -6.182 -2.496 9.548 1.00 0.00 N ATOM 507 CA TYR A 34 -5.798 -3.891 9.727 1.00 0.00 C ATOM 508 C TYR A 34 -6.064 -4.696 8.458 1.00 0.00 C ATOM 509 O TYR A 34 -7.207 -4.995 8.110 1.00 0.00 O ATOM 510 CB TYR A 34 -6.559 -4.505 10.902 1.00 0.00 C ATOM 511 CG TYR A 34 -5.991 -4.132 12.253 1.00 0.00 C ATOM 512 CD1 TYR A 34 -6.000 -2.814 12.692 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.446 -5.098 13.090 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.482 -2.468 13.925 1.00 0.00 C ATOM 515 CE2 TYR A 34 -4.926 -4.762 14.325 1.00 0.00 C ATOM 516 CZ TYR A 34 -4.946 -3.446 14.738 1.00 0.00 C ATOM 517 OH TYR A 34 -4.429 -3.106 15.967 1.00 0.00 O ATOM 0 H TYR A 34 -7.067 -2.361 9.058 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.729 -3.923 9.939 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.601 -4.187 10.855 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.552 -5.590 10.801 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.419 -2.047 12.058 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.429 -6.129 12.770 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.496 -1.438 14.251 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.506 -5.525 14.963 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.092 -3.910 16.414 1.00 0.00 H new ATOM 527 N PRO A 35 -4.984 -5.056 7.750 1.00 0.00 N ATOM 528 CA PRO A 35 -5.073 -5.832 6.509 1.00 0.00 C ATOM 529 C PRO A 35 -5.512 -7.271 6.756 1.00 0.00 C ATOM 530 O PRO A 35 -5.088 -7.904 7.724 1.00 0.00 O ATOM 531 CB PRO A 35 -3.643 -5.796 5.965 1.00 0.00 C ATOM 532 CG PRO A 35 -2.785 -5.586 7.165 1.00 0.00 C ATOM 533 CD PRO A 35 -3.591 -4.734 8.106 1.00 0.00 C ATOM 0 HA PRO A 35 -5.815 -5.422 5.824 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.390 -6.726 5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.515 -4.991 5.241 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.522 -6.537 7.628 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.851 -5.093 6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.377 -4.973 9.148 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.377 -3.674 7.972 1.00 0.00 H new ATOM 541 N THR A 36 -6.365 -7.785 5.875 1.00 0.00 N ATOM 542 CA THR A 36 -6.862 -9.149 5.997 1.00 0.00 C ATOM 543 C THR A 36 -5.961 -10.131 5.258 1.00 0.00 C ATOM 544 O THR A 36 -5.439 -9.823 4.187 1.00 0.00 O ATOM 545 CB THR A 36 -8.297 -9.275 5.451 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.313 -8.990 4.048 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.238 -8.327 6.178 1.00 0.00 C ATOM 0 H THR A 36 -6.726 -7.276 5.068 1.00 0.00 H new ATOM 0 HA THR A 36 -6.863 -9.391 7.060 1.00 0.00 H new ATOM 0 HB THR A 36 -8.638 -10.297 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.228 -9.074 3.708 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.245 -8.434 5.775 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.245 -8.566 7.241 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.899 -7.300 6.039 1.00 0.00 H new ATOM 555 N GLU A 37 -5.782 -11.315 5.837 1.00 0.00 N ATOM 556 CA GLU A 37 -4.943 -12.342 5.231 1.00 0.00 C ATOM 557 C GLU A 37 -5.017 -12.276 3.708 1.00 0.00 C ATOM 558 O GLU A 37 -4.028 -12.521 3.017 1.00 0.00 O ATOM 559 CB GLU A 37 -5.369 -13.730 5.714 1.00 0.00 C ATOM 560 CG GLU A 37 -6.445 -14.370 4.854 1.00 0.00 C ATOM 561 CD GLU A 37 -6.723 -15.810 5.241 1.00 0.00 C ATOM 562 OE1 GLU A 37 -5.982 -16.701 4.777 1.00 0.00 O ATOM 563 OE2 GLU A 37 -7.680 -16.044 6.007 1.00 0.00 O ATOM 0 H GLU A 37 -6.207 -11.586 6.724 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.912 -12.160 5.536 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.496 -14.382 5.734 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.733 -13.653 6.739 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.365 -13.791 4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.140 -14.331 3.808 1.00 0.00 H new ATOM 570 N ASP A 38 -6.195 -11.945 3.193 1.00 0.00 N ATOM 571 CA ASP A 38 -6.399 -11.847 1.752 1.00 0.00 C ATOM 572 C ASP A 38 -5.764 -10.575 1.199 1.00 0.00 C ATOM 573 O ASP A 38 -5.026 -10.616 0.215 1.00 0.00 O ATOM 574 CB ASP A 38 -7.893 -11.870 1.424 1.00 0.00 C ATOM 575 CG ASP A 38 -8.560 -13.162 1.854 1.00 0.00 C ATOM 576 OD1 ASP A 38 -8.295 -14.205 1.221 1.00 0.00 O ATOM 577 OD2 ASP A 38 -9.348 -13.130 2.822 1.00 0.00 O ATOM 0 H ASP A 38 -7.024 -11.740 3.751 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.919 -12.706 1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.383 -11.030 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.029 -11.734 0.351 1.00 0.00 H new ATOM 582 N GLU A 39 -6.057 -9.447 1.838 1.00 0.00 N ATOM 583 CA GLU A 39 -5.516 -8.163 1.408 1.00 0.00 C ATOM 584 C GLU A 39 -3.995 -8.224 1.296 1.00 0.00 C ATOM 585 O GLU A 39 -3.410 -7.711 0.341 1.00 0.00 O ATOM 586 CB GLU A 39 -5.922 -7.059 2.387 1.00 0.00 C ATOM 587 CG GLU A 39 -7.351 -6.577 2.202 1.00 0.00 C ATOM 588 CD GLU A 39 -7.492 -5.599 1.052 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.753 -5.743 0.056 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.342 -4.689 1.149 1.00 0.00 O ATOM 0 H GLU A 39 -6.666 -9.396 2.655 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.927 -7.936 0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.800 -7.426 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.244 -6.214 2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.000 -7.435 2.026 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.692 -6.102 3.122 1.00 0.00 H new ATOM 597 N LYS A 40 -3.360 -8.854 2.278 1.00 0.00 N ATOM 598 CA LYS A 40 -1.908 -8.984 2.292 1.00 0.00 C ATOM 599 C LYS A 40 -1.420 -9.765 1.075 1.00 0.00 C ATOM 600 O LYS A 40 -0.404 -9.422 0.471 1.00 0.00 O ATOM 601 CB LYS A 40 -1.449 -9.680 3.575 1.00 0.00 C ATOM 602 CG LYS A 40 -1.998 -9.045 4.841 1.00 0.00 C ATOM 603 CD LYS A 40 -1.075 -9.275 6.026 1.00 0.00 C ATOM 604 CE LYS A 40 -1.843 -9.277 7.339 1.00 0.00 C ATOM 605 NZ LYS A 40 -0.997 -8.825 8.477 1.00 0.00 N ATOM 0 H LYS A 40 -3.829 -9.283 3.076 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.479 -7.983 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.755 -10.726 3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.360 -9.668 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.130 -7.974 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.982 -9.459 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.556 -10.226 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.312 -8.497 6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.713 -8.626 7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.216 -10.281 7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.606 -8.501 9.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.407 -9.615 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.386 -8.043 8.166 1.00 0.00 H new ATOM 619 N LYS A 41 -2.151 -10.816 0.721 1.00 0.00 N ATOM 620 CA LYS A 41 -1.796 -11.645 -0.425 1.00 0.00 C ATOM 621 C LYS A 41 -2.037 -10.897 -1.733 1.00 0.00 C ATOM 622 O LYS A 41 -1.137 -10.776 -2.563 1.00 0.00 O ATOM 623 CB LYS A 41 -2.604 -12.944 -0.411 1.00 0.00 C ATOM 624 CG LYS A 41 -2.165 -13.922 0.664 1.00 0.00 C ATOM 625 CD LYS A 41 -3.013 -15.183 0.651 1.00 0.00 C ATOM 626 CE LYS A 41 -2.566 -16.167 1.722 1.00 0.00 C ATOM 627 NZ LYS A 41 -3.186 -17.508 1.536 1.00 0.00 N ATOM 0 H LYS A 41 -2.994 -11.114 1.212 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.735 -11.884 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.657 -12.705 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.519 -13.426 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.118 -14.185 0.512 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.235 -13.445 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.059 -14.921 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.948 -15.656 -0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.480 -16.262 1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.830 -15.778 2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.857 -18.150 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.221 -17.422 1.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.914 -17.891 0.608 1.00 0.00 H new ATOM 641 N GLN A 42 -3.256 -10.398 -1.907 1.00 0.00 N ATOM 642 CA GLN A 42 -3.614 -9.661 -3.114 1.00 0.00 C ATOM 643 C GLN A 42 -2.733 -8.427 -3.280 1.00 0.00 C ATOM 644 O GLN A 42 -2.106 -8.236 -4.323 1.00 0.00 O ATOM 645 CB GLN A 42 -5.086 -9.249 -3.068 1.00 0.00 C ATOM 646 CG GLN A 42 -6.040 -10.420 -2.891 1.00 0.00 C ATOM 647 CD GLN A 42 -7.490 -10.027 -3.096 1.00 0.00 C ATOM 648 OE1 GLN A 42 -8.036 -10.174 -4.190 1.00 0.00 O ATOM 649 NE2 GLN A 42 -8.122 -9.524 -2.043 1.00 0.00 N ATOM 0 H GLN A 42 -4.012 -10.490 -1.229 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.454 -10.317 -3.970 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.232 -8.545 -2.249 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.337 -8.723 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.778 -11.208 -3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -5.918 -10.835 -1.891 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.631 -9.420 -1.155 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.099 -9.242 -2.121 1.00 0.00 H new ATOM 658 N ILE A 43 -2.691 -7.594 -2.246 1.00 0.00 N ATOM 659 CA ILE A 43 -1.886 -6.379 -2.278 1.00 0.00 C ATOM 660 C ILE A 43 -0.455 -6.678 -2.713 1.00 0.00 C ATOM 661 O ILE A 43 0.057 -6.075 -3.656 1.00 0.00 O ATOM 662 CB ILE A 43 -1.858 -5.686 -0.903 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.253 -5.174 -0.537 1.00 0.00 C ATOM 664 CG2 ILE A 43 -0.853 -4.544 -0.905 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.418 -4.869 0.935 1.00 0.00 C ATOM 0 H ILE A 43 -3.204 -7.738 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.352 -5.712 -3.003 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.550 -6.414 -0.152 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.463 -4.272 -1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.993 -5.919 -0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.845 -4.064 0.074 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.141 -4.934 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.133 -3.814 -1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.431 -4.511 1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.241 -5.774 1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.702 -4.102 1.230 1.00 0.00 H new ATOM 677 N ALA A 44 0.184 -7.614 -2.020 1.00 0.00 N ATOM 678 CA ALA A 44 1.555 -7.997 -2.337 1.00 0.00 C ATOM 679 C ALA A 44 1.778 -8.040 -3.845 1.00 0.00 C ATOM 680 O ALA A 44 2.837 -7.650 -4.336 1.00 0.00 O ATOM 681 CB ALA A 44 1.883 -9.346 -1.714 1.00 0.00 C ATOM 0 H ALA A 44 -0.225 -8.121 -1.235 1.00 0.00 H new ATOM 0 HA ALA A 44 2.223 -7.244 -1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.909 -9.620 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.772 -9.283 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.203 -10.102 -2.105 1.00 0.00 H new ATOM 687 N ALA A 45 0.774 -8.516 -4.574 1.00 0.00 N ATOM 688 CA ALA A 45 0.861 -8.609 -6.026 1.00 0.00 C ATOM 689 C ALA A 45 0.808 -7.226 -6.668 1.00 0.00 C ATOM 690 O ALA A 45 1.788 -6.767 -7.253 1.00 0.00 O ATOM 691 CB ALA A 45 -0.258 -9.487 -6.567 1.00 0.00 C ATOM 0 H ALA A 45 -0.109 -8.843 -4.183 1.00 0.00 H new ATOM 0 HA ALA A 45 1.819 -9.063 -6.280 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.181 -9.547 -7.653 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.174 -10.487 -6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.222 -9.057 -6.295 1.00 0.00 H new ATOM 697 N GLN A 46 -0.342 -6.570 -6.556 1.00 0.00 N ATOM 698 CA GLN A 46 -0.522 -5.241 -7.127 1.00 0.00 C ATOM 699 C GLN A 46 0.672 -4.346 -6.811 1.00 0.00 C ATOM 700 O GLN A 46 1.104 -3.550 -7.645 1.00 0.00 O ATOM 701 CB GLN A 46 -1.807 -4.603 -6.595 1.00 0.00 C ATOM 702 CG GLN A 46 -3.048 -5.448 -6.833 1.00 0.00 C ATOM 703 CD GLN A 46 -4.301 -4.610 -6.998 1.00 0.00 C ATOM 704 OE1 GLN A 46 -4.717 -4.308 -8.117 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.911 -4.230 -5.881 1.00 0.00 N ATOM 0 H GLN A 46 -1.163 -6.937 -6.075 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.598 -5.346 -8.209 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.699 -4.425 -5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -1.943 -3.631 -7.068 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.903 -6.057 -7.725 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.182 -6.134 -5.997 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.531 -4.503 -4.974 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.759 -3.665 -5.930 1.00 0.00 H new ATOM 714 N THR A 47 1.203 -4.482 -5.599 1.00 0.00 N ATOM 715 CA THR A 47 2.346 -3.686 -5.172 1.00 0.00 C ATOM 716 C THR A 47 3.655 -4.429 -5.413 1.00 0.00 C ATOM 717 O THR A 47 4.735 -3.845 -5.330 1.00 0.00 O ATOM 718 CB THR A 47 2.246 -3.316 -3.680 1.00 0.00 C ATOM 719 OG1 THR A 47 2.378 -4.492 -2.874 1.00 0.00 O ATOM 720 CG2 THR A 47 0.920 -2.634 -3.378 1.00 0.00 C ATOM 0 H THR A 47 0.859 -5.136 -4.896 1.00 0.00 H new ATOM 0 HA THR A 47 2.335 -2.773 -5.767 1.00 0.00 H new ATOM 0 HB THR A 47 3.054 -2.623 -3.446 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.643 -5.109 -3.072 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.873 -2.383 -2.318 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.836 -1.723 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.100 -3.307 -3.628 1.00 0.00 H new ATOM 728 N ASN A 48 3.551 -5.719 -5.713 1.00 0.00 N ATOM 729 CA ASN A 48 4.728 -6.542 -5.967 1.00 0.00 C ATOM 730 C ASN A 48 5.621 -6.610 -4.732 1.00 0.00 C ATOM 731 O ASN A 48 6.846 -6.666 -4.841 1.00 0.00 O ATOM 732 CB ASN A 48 5.519 -5.986 -7.152 1.00 0.00 C ATOM 733 CG ASN A 48 4.744 -6.067 -8.454 1.00 0.00 C ATOM 734 OD1 ASN A 48 3.945 -6.981 -8.657 1.00 0.00 O ATOM 735 ND2 ASN A 48 4.979 -5.109 -9.343 1.00 0.00 N ATOM 0 H ASN A 48 2.664 -6.217 -5.786 1.00 0.00 H new ATOM 0 HA ASN A 48 4.390 -7.551 -6.206 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.783 -4.947 -6.954 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.453 -6.539 -7.253 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.488 -5.111 -10.237 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.650 -4.371 -9.132 1.00 0.00 H new ATOM 742 N LEU A 49 4.999 -6.605 -3.558 1.00 0.00 N ATOM 743 CA LEU A 49 5.737 -6.666 -2.301 1.00 0.00 C ATOM 744 C LEU A 49 5.493 -7.994 -1.591 1.00 0.00 C ATOM 745 O LEU A 49 4.496 -8.672 -1.842 1.00 0.00 O ATOM 746 CB LEU A 49 5.330 -5.506 -1.391 1.00 0.00 C ATOM 747 CG LEU A 49 5.418 -4.109 -2.004 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.834 -3.072 -1.057 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.860 -3.767 -2.349 1.00 0.00 C ATOM 0 H LEU A 49 3.986 -6.559 -3.450 1.00 0.00 H new ATOM 0 HA LEU A 49 6.800 -6.586 -2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.305 -5.672 -1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.959 -5.531 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 49 4.834 -4.100 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.906 -2.084 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.788 -3.306 -0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.390 -3.082 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.903 -2.769 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.467 -3.795 -1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.244 -4.492 -3.066 1.00 0.00 H new ATOM 761 N THR A 50 6.410 -8.361 -0.701 1.00 0.00 N ATOM 762 CA THR A 50 6.295 -9.606 0.047 1.00 0.00 C ATOM 763 C THR A 50 5.454 -9.417 1.304 1.00 0.00 C ATOM 764 O THR A 50 5.494 -8.362 1.937 1.00 0.00 O ATOM 765 CB THR A 50 7.679 -10.152 0.445 1.00 0.00 C ATOM 766 OG1 THR A 50 8.465 -9.111 1.036 1.00 0.00 O ATOM 767 CG2 THR A 50 8.406 -10.719 -0.765 1.00 0.00 C ATOM 0 H THR A 50 7.241 -7.813 -0.481 1.00 0.00 H new ATOM 0 HA THR A 50 5.805 -10.325 -0.609 1.00 0.00 H new ATOM 0 HB THR A 50 7.534 -10.953 1.170 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.784 -8.505 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.381 -11.098 -0.459 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.819 -11.531 -1.195 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.540 -9.934 -1.510 1.00 0.00 H new ATOM 775 N LEU A 51 4.695 -10.446 1.662 1.00 0.00 N ATOM 776 CA LEU A 51 3.844 -10.394 2.846 1.00 0.00 C ATOM 777 C LEU A 51 4.500 -9.573 3.952 1.00 0.00 C ATOM 778 O LEU A 51 3.837 -8.793 4.637 1.00 0.00 O ATOM 779 CB LEU A 51 3.551 -11.808 3.351 1.00 0.00 C ATOM 780 CG LEU A 51 2.299 -12.478 2.783 1.00 0.00 C ATOM 781 CD1 LEU A 51 1.046 -11.765 3.268 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.349 -12.498 1.262 1.00 0.00 C ATOM 0 H LEU A 51 4.651 -11.327 1.150 1.00 0.00 H new ATOM 0 HA LEU A 51 2.906 -9.913 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.411 -12.439 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.459 -11.773 4.437 1.00 0.00 H new ATOM 0 HG LEU A 51 2.267 -13.508 3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.165 -12.255 2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.004 -11.803 4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.070 -10.725 2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.450 -12.978 0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.405 -11.476 0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.227 -13.054 0.934 1.00 0.00 H new ATOM 794 N LEU A 52 5.805 -9.751 4.119 1.00 0.00 N ATOM 795 CA LEU A 52 6.553 -9.025 5.140 1.00 0.00 C ATOM 796 C LEU A 52 6.549 -7.527 4.855 1.00 0.00 C ATOM 797 O LEU A 52 6.175 -6.724 5.709 1.00 0.00 O ATOM 798 CB LEU A 52 7.992 -9.539 5.209 1.00 0.00 C ATOM 799 CG LEU A 52 8.813 -9.075 6.413 1.00 0.00 C ATOM 800 CD1 LEU A 52 9.991 -10.007 6.646 1.00 0.00 C ATOM 801 CD2 LEU A 52 9.293 -7.645 6.211 1.00 0.00 C ATOM 0 H LEU A 52 6.368 -10.392 3.560 1.00 0.00 H new ATOM 0 HA LEU A 52 6.067 -9.195 6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.968 -10.629 5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.510 -9.232 4.301 1.00 0.00 H new ATOM 0 HG LEU A 52 8.175 -9.102 7.296 1.00 0.00 H new ATOM 0 HD11 LEU A 52 10.564 -9.661 7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 52 9.625 -11.016 6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.630 -10.013 5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.875 -7.331 7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.915 -7.593 5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.433 -6.986 6.094 1.00 0.00 H new ATOM 813 N GLN A 53 6.965 -7.158 3.648 1.00 0.00 N ATOM 814 CA GLN A 53 7.009 -5.756 3.250 1.00 0.00 C ATOM 815 C GLN A 53 5.644 -5.098 3.428 1.00 0.00 C ATOM 816 O GLN A 53 5.512 -4.102 4.139 1.00 0.00 O ATOM 817 CB GLN A 53 7.463 -5.631 1.795 1.00 0.00 C ATOM 818 CG GLN A 53 8.913 -6.028 1.574 1.00 0.00 C ATOM 819 CD GLN A 53 9.321 -5.963 0.115 1.00 0.00 C ATOM 820 OE1 GLN A 53 9.233 -6.954 -0.611 1.00 0.00 O ATOM 821 NE2 GLN A 53 9.770 -4.792 -0.323 1.00 0.00 N ATOM 0 H GLN A 53 7.276 -7.811 2.929 1.00 0.00 H new ATOM 0 HA GLN A 53 7.726 -5.244 3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.825 -6.255 1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.323 -4.601 1.467 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.558 -5.371 2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.069 -7.041 1.946 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.826 -3.997 0.313 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.059 -4.688 -1.296 1.00 0.00 H new ATOM 830 N VAL A 54 4.632 -5.660 2.775 1.00 0.00 N ATOM 831 CA VAL A 54 3.277 -5.128 2.862 1.00 0.00 C ATOM 832 C VAL A 54 2.883 -4.861 4.310 1.00 0.00 C ATOM 833 O VAL A 54 2.207 -3.877 4.608 1.00 0.00 O ATOM 834 CB VAL A 54 2.254 -6.092 2.232 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.849 -5.519 2.330 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.620 -6.386 0.785 1.00 0.00 C ATOM 0 H VAL A 54 4.725 -6.483 2.180 1.00 0.00 H new ATOM 0 HA VAL A 54 3.269 -4.189 2.308 1.00 0.00 H new ATOM 0 HB VAL A 54 2.276 -7.030 2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.140 -6.214 1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.591 -5.366 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.807 -4.566 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.887 -7.069 0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.628 -5.457 0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.608 -6.844 0.746 1.00 0.00 H new ATOM 846 N ASN A 55 3.311 -5.744 5.206 1.00 0.00 N ATOM 847 CA ASN A 55 3.003 -5.604 6.625 1.00 0.00 C ATOM 848 C ASN A 55 3.772 -4.436 7.236 1.00 0.00 C ATOM 849 O ASN A 55 3.178 -3.503 7.775 1.00 0.00 O ATOM 850 CB ASN A 55 3.338 -6.896 7.371 1.00 0.00 C ATOM 851 CG ASN A 55 2.166 -7.857 7.420 1.00 0.00 C ATOM 852 OD1 ASN A 55 1.008 -7.440 7.447 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.462 -9.151 7.431 1.00 0.00 N ATOM 0 H ASN A 55 3.872 -6.564 4.975 1.00 0.00 H new ATOM 0 HA ASN A 55 1.936 -5.403 6.721 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.184 -7.383 6.886 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.649 -6.655 8.387 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.715 -9.845 7.463 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.436 -9.451 7.407 1.00 0.00 H new ATOM 860 N ASN A 56 5.096 -4.495 7.146 1.00 0.00 N ATOM 861 CA ASN A 56 5.947 -3.443 7.690 1.00 0.00 C ATOM 862 C ASN A 56 5.433 -2.065 7.286 1.00 0.00 C ATOM 863 O ASN A 56 5.207 -1.202 8.134 1.00 0.00 O ATOM 864 CB ASN A 56 7.388 -3.624 7.208 1.00 0.00 C ATOM 865 CG ASN A 56 8.206 -4.492 8.145 1.00 0.00 C ATOM 866 OD1 ASN A 56 9.190 -4.037 8.730 1.00 0.00 O ATOM 867 ND2 ASN A 56 7.803 -5.748 8.290 1.00 0.00 N ATOM 0 H ASN A 56 5.603 -5.260 6.701 1.00 0.00 H new ATOM 0 HA ASN A 56 5.923 -3.516 8.777 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.382 -4.072 6.214 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.863 -2.647 7.115 1.00 0.00 H new ATOM 0 HD21 ASN A 56 8.314 -6.380 8.906 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.982 -6.082 7.785 1.00 0.00 H new ATOM 874 N TRP A 57 5.251 -1.866 5.985 1.00 0.00 N ATOM 875 CA TRP A 57 4.762 -0.592 5.469 1.00 0.00 C ATOM 876 C TRP A 57 3.515 -0.142 6.220 1.00 0.00 C ATOM 877 O TRP A 57 3.425 1.003 6.664 1.00 0.00 O ATOM 878 CB TRP A 57 4.459 -0.707 3.974 1.00 0.00 C ATOM 879 CG TRP A 57 4.134 0.607 3.331 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.972 1.382 2.582 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.881 1.299 3.381 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.316 2.515 2.164 1.00 0.00 N ATOM 883 CE2 TRP A 57 3.032 2.488 2.641 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.647 1.030 3.979 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.995 3.403 2.484 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.619 1.940 3.823 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.798 3.115 3.080 1.00 0.00 C ATOM 0 H TRP A 57 5.434 -2.569 5.269 1.00 0.00 H new ATOM 0 HA TRP A 57 5.541 0.155 5.619 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.319 -1.148 3.469 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.621 -1.390 3.832 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.999 1.140 2.352 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.720 3.256 1.591 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.499 0.127 4.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.131 4.309 1.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.339 1.743 4.281 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.025 3.806 2.976 1.00 0.00 H new