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 180:sc= -0.16 USER MOD Set 1.2: A 53 GLN : amide:sc= 0.432 K(o=0.27,f=-7.3!) USER MOD Set 2.1: A 40 LYS NZ :NH3+ -112:sc= 0.308 (180deg=-0.0337) USER MOD Set 2.2: A 55 ASN : amide:sc= -0.496 K(o=-0.19,f=-6.8!) USER MOD Single : A 19 THR OG1 : rot -30:sc= 0.0658 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl -150:sc= -0.676 (180deg=-3.19!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0749 X(o=-0.075,f=-0.075) USER MOD Single : A 29 HIS : no HD1:sc= -5.17! C(o=-5.2!,f=-5.6!) USER MOD Single : A 32 HIS : no HD1:sc= -0.0185 X(o=-0.019,f=-0.22) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.5 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.0287 X(o=-0.029,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0948 X(o=-0.095,f=0) USER MOD Single : A 47 THR OG1 : rot -62:sc= 0.133 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.22 F(o=-2.6,f=-0.22) USER MOD Single : A 56 ASN : amide:sc= -0.0322 K(o=-0.032,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 19 2.973 2.325 -2.967 1.00 0.00 N ATOM 255 CA THR A 19 2.407 3.197 -1.946 1.00 0.00 C ATOM 256 C THR A 19 0.974 3.587 -2.288 1.00 0.00 C ATOM 257 O THR A 19 0.160 3.838 -1.401 1.00 0.00 O ATOM 258 CB THR A 19 3.247 4.476 -1.771 1.00 0.00 C ATOM 259 OG1 THR A 19 3.313 5.192 -3.009 1.00 0.00 O ATOM 260 CG2 THR A 19 4.653 4.140 -1.298 1.00 0.00 C ATOM 0 HA THR A 19 2.414 2.635 -1.012 1.00 0.00 H new ATOM 0 HB THR A 19 2.767 5.099 -1.017 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.260 4.560 -3.756 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.227 5.059 -1.182 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.601 3.621 -0.341 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.140 3.498 -2.032 1.00 0.00 H new ATOM 268 N ASN A 20 0.671 3.635 -3.582 1.00 0.00 N ATOM 269 CA ASN A 20 -0.665 3.995 -4.042 1.00 0.00 C ATOM 270 C ASN A 20 -1.715 3.061 -3.446 1.00 0.00 C ATOM 271 O ASN A 20 -2.623 3.500 -2.740 1.00 0.00 O ATOM 272 CB ASN A 20 -0.732 3.947 -5.569 1.00 0.00 C ATOM 273 CG ASN A 20 -0.371 5.275 -6.206 1.00 0.00 C ATOM 274 OD1 ASN A 20 -1.115 6.251 -6.096 1.00 0.00 O ATOM 275 ND2 ASN A 20 0.774 5.319 -6.876 1.00 0.00 N ATOM 0 H ASN A 20 1.333 3.429 -4.330 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.876 5.011 -3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.055 3.175 -5.935 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.738 3.661 -5.877 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.069 6.186 -7.326 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.359 4.486 -6.941 1.00 0.00 H new ATOM 282 N VAL A 21 -1.583 1.771 -3.735 1.00 0.00 N ATOM 283 CA VAL A 21 -2.519 0.774 -3.227 1.00 0.00 C ATOM 284 C VAL A 21 -2.589 0.813 -1.705 1.00 0.00 C ATOM 285 O VAL A 21 -3.657 1.018 -1.128 1.00 0.00 O ATOM 286 CB VAL A 21 -2.125 -0.645 -3.676 1.00 0.00 C ATOM 287 CG1 VAL A 21 -3.115 -1.669 -3.141 1.00 0.00 C ATOM 288 CG2 VAL A 21 -2.038 -0.719 -5.193 1.00 0.00 C ATOM 0 H VAL A 21 -0.837 1.391 -4.318 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.498 1.018 -3.639 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.142 -0.876 -3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.820 -2.666 -3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.123 -1.633 -2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.112 -1.443 -3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.758 -1.729 -5.493 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.006 -0.467 -5.626 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.287 -0.014 -5.549 1.00 0.00 H new ATOM 298 N MET A 22 -1.445 0.614 -1.060 1.00 0.00 N ATOM 299 CA MET A 22 -1.376 0.628 0.397 1.00 0.00 C ATOM 300 C MET A 22 -2.091 1.851 0.963 1.00 0.00 C ATOM 301 O MET A 22 -2.845 1.748 1.930 1.00 0.00 O ATOM 302 CB MET A 22 0.081 0.613 0.861 1.00 0.00 C ATOM 303 CG MET A 22 0.770 -0.726 0.659 1.00 0.00 C ATOM 304 SD MET A 22 2.225 -0.924 1.706 1.00 0.00 S ATOM 305 CE MET A 22 3.529 -0.482 0.561 1.00 0.00 C ATOM 0 H MET A 22 -0.553 0.441 -1.523 1.00 0.00 H new ATOM 0 HA MET A 22 -1.876 -0.267 0.768 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.634 1.382 0.321 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.120 0.876 1.918 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.064 -1.529 0.870 1.00 0.00 H new ATOM 0 HG3 MET A 22 1.063 -0.825 -0.386 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.438 -1.025 0.818 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.226 -0.741 -0.453 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.718 0.590 0.620 1.00 0.00 H new ATOM 315 N ARG A 23 -1.847 3.007 0.355 1.00 0.00 N ATOM 316 CA ARG A 23 -2.466 4.250 0.800 1.00 0.00 C ATOM 317 C ARG A 23 -3.977 4.210 0.592 1.00 0.00 C ATOM 318 O ARG A 23 -4.745 4.600 1.471 1.00 0.00 O ATOM 319 CB ARG A 23 -1.868 5.440 0.048 1.00 0.00 C ATOM 320 CG ARG A 23 -0.655 6.047 0.734 1.00 0.00 C ATOM 321 CD ARG A 23 -0.241 7.355 0.078 1.00 0.00 C ATOM 322 NE ARG A 23 -0.918 8.504 0.673 1.00 0.00 N ATOM 323 CZ ARG A 23 -1.096 9.660 0.043 1.00 0.00 C ATOM 324 NH1 ARG A 23 -0.648 9.819 -1.195 1.00 0.00 N ATOM 325 NH2 ARG A 23 -1.723 10.659 0.651 1.00 0.00 N ATOM 0 H ARG A 23 -1.225 3.109 -0.447 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.266 4.365 1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.585 5.120 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.633 6.208 -0.066 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.880 6.222 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.175 5.342 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.838 7.482 0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.466 7.313 -0.988 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.274 8.414 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.166 9.053 -1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.786 10.707 -1.677 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.069 10.540 1.603 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.859 11.546 0.166 1.00 0.00 H new ATOM 339 N SER A 24 -4.395 3.736 -0.577 1.00 0.00 N ATOM 340 CA SER A 24 -5.814 3.649 -0.903 1.00 0.00 C ATOM 341 C SER A 24 -6.552 2.778 0.110 1.00 0.00 C ATOM 342 O SER A 24 -7.632 3.134 0.580 1.00 0.00 O ATOM 343 CB SER A 24 -6.002 3.083 -2.312 1.00 0.00 C ATOM 344 OG SER A 24 -6.033 4.119 -3.278 1.00 0.00 O ATOM 0 H SER A 24 -3.772 3.406 -1.314 1.00 0.00 H new ATOM 0 HA SER A 24 -6.232 4.655 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.191 2.392 -2.541 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.929 2.512 -2.357 1.00 0.00 H new ATOM 0 HG SER A 24 -6.152 3.731 -4.170 1.00 0.00 H new ATOM 350 N TRP A 25 -5.960 1.637 0.440 1.00 0.00 N ATOM 351 CA TRP A 25 -6.560 0.714 1.397 1.00 0.00 C ATOM 352 C TRP A 25 -6.568 1.313 2.799 1.00 0.00 C ATOM 353 O TRP A 25 -7.620 1.431 3.429 1.00 0.00 O ATOM 354 CB TRP A 25 -5.801 -0.614 1.401 1.00 0.00 C ATOM 355 CG TRP A 25 -6.290 -1.575 2.443 1.00 0.00 C ATOM 356 CD1 TRP A 25 -7.257 -2.527 2.290 1.00 0.00 C ATOM 357 CD2 TRP A 25 -5.837 -1.674 3.797 1.00 0.00 C ATOM 358 NE1 TRP A 25 -7.432 -3.212 3.468 1.00 0.00 N ATOM 359 CE2 TRP A 25 -6.572 -2.709 4.408 1.00 0.00 C ATOM 360 CE3 TRP A 25 -4.880 -0.991 4.553 1.00 0.00 C ATOM 361 CZ2 TRP A 25 -6.380 -3.074 5.738 1.00 0.00 C ATOM 362 CZ3 TRP A 25 -4.691 -1.355 5.873 1.00 0.00 C ATOM 363 CH2 TRP A 25 -5.437 -2.388 6.454 1.00 0.00 C ATOM 0 H TRP A 25 -5.065 1.328 0.060 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.591 0.534 1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.890 -1.078 0.419 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.742 -0.418 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.804 -2.714 1.377 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.095 -3.972 3.618 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -4.299 -0.194 4.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -6.955 -3.870 6.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.955 -0.833 6.467 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -5.265 -2.648 7.488 1.00 0.00 H new ATOM 374 N LEU A 26 -5.390 1.691 3.283 1.00 0.00 N ATOM 375 CA LEU A 26 -5.262 2.279 4.613 1.00 0.00 C ATOM 376 C LEU A 26 -6.308 3.367 4.829 1.00 0.00 C ATOM 377 O LEU A 26 -7.001 3.383 5.846 1.00 0.00 O ATOM 378 CB LEU A 26 -3.859 2.858 4.802 1.00 0.00 C ATOM 379 CG LEU A 26 -3.441 3.146 6.245 1.00 0.00 C ATOM 380 CD1 LEU A 26 -2.998 1.867 6.938 1.00 0.00 C ATOM 381 CD2 LEU A 26 -2.331 4.187 6.281 1.00 0.00 C ATOM 0 H LEU A 26 -4.510 1.601 2.775 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.426 1.493 5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.140 2.164 4.368 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.790 3.785 4.233 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.303 3.544 6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.704 2.092 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.821 1.153 6.945 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.150 1.438 6.403 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.046 4.380 7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.467 3.817 5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.684 5.111 5.824 1.00 0.00 H new ATOM 393 N PHE A 27 -6.417 4.276 3.866 1.00 0.00 N ATOM 394 CA PHE A 27 -7.379 5.368 3.951 1.00 0.00 C ATOM 395 C PHE A 27 -8.804 4.832 4.044 1.00 0.00 C ATOM 396 O PHE A 27 -9.620 5.339 4.813 1.00 0.00 O ATOM 397 CB PHE A 27 -7.247 6.288 2.735 1.00 0.00 C ATOM 398 CG PHE A 27 -5.971 7.079 2.717 1.00 0.00 C ATOM 399 CD1 PHE A 27 -5.549 7.764 3.845 1.00 0.00 C ATOM 400 CD2 PHE A 27 -5.192 7.138 1.572 1.00 0.00 C ATOM 401 CE1 PHE A 27 -4.374 8.493 3.832 1.00 0.00 C ATOM 402 CE2 PHE A 27 -4.017 7.864 1.553 1.00 0.00 C ATOM 403 CZ PHE A 27 -3.608 8.544 2.684 1.00 0.00 C ATOM 0 H PHE A 27 -5.851 4.278 3.018 1.00 0.00 H new ATOM 0 HA PHE A 27 -7.164 5.938 4.855 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.306 5.688 1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -8.092 6.976 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.145 7.728 4.745 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.507 6.610 0.684 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.056 9.022 4.718 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.418 7.900 0.655 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.691 9.114 2.670 1.00 0.00 H new ATOM 413 N GLN A 28 -9.096 3.803 3.255 1.00 0.00 N ATOM 414 CA GLN A 28 -10.422 3.198 3.247 1.00 0.00 C ATOM 415 C GLN A 28 -10.778 2.648 4.625 1.00 0.00 C ATOM 416 O GLN A 28 -11.944 2.638 5.019 1.00 0.00 O ATOM 417 CB GLN A 28 -10.491 2.080 2.206 1.00 0.00 C ATOM 418 CG GLN A 28 -10.654 2.585 0.781 1.00 0.00 C ATOM 419 CD GLN A 28 -12.037 3.145 0.516 1.00 0.00 C ATOM 420 OE1 GLN A 28 -13.007 2.399 0.380 1.00 0.00 O ATOM 421 NE2 GLN A 28 -12.136 4.467 0.440 1.00 0.00 N ATOM 0 H GLN A 28 -8.432 3.371 2.613 1.00 0.00 H new ATOM 0 HA GLN A 28 -11.144 3.972 2.986 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.583 1.480 2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.325 1.421 2.447 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.910 3.357 0.586 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.457 1.769 0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.306 5.048 0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.042 4.901 0.263 1.00 0.00 H new ATOM 430 N HIS A 29 -9.764 2.190 5.353 1.00 0.00 N ATOM 431 CA HIS A 29 -9.970 1.638 6.688 1.00 0.00 C ATOM 432 C HIS A 29 -9.182 2.427 7.729 1.00 0.00 C ATOM 433 O HIS A 29 -8.704 1.866 8.715 1.00 0.00 O ATOM 434 CB HIS A 29 -9.554 0.167 6.724 1.00 0.00 C ATOM 435 CG HIS A 29 -9.823 -0.563 5.444 1.00 0.00 C ATOM 436 ND1 HIS A 29 -11.067 -1.047 5.100 1.00 0.00 N ATOM 437 CD2 HIS A 29 -8.999 -0.889 4.421 1.00 0.00 C ATOM 438 CE1 HIS A 29 -10.997 -1.641 3.922 1.00 0.00 C ATOM 439 NE2 HIS A 29 -9.752 -1.559 3.488 1.00 0.00 N ATOM 0 H HIS A 29 -8.793 2.190 5.042 1.00 0.00 H new ATOM 0 HA HIS A 29 -11.031 1.714 6.926 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -8.490 0.104 6.952 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.084 -0.332 7.536 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -7.945 -0.664 4.351 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.818 -2.113 3.402 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.406 -1.932 2.604 1.00 0.00 H new ATOM 448 N ILE A 30 -9.051 3.730 7.503 1.00 0.00 N ATOM 449 CA ILE A 30 -8.322 4.595 8.421 1.00 0.00 C ATOM 450 C ILE A 30 -8.692 4.294 9.870 1.00 0.00 C ATOM 451 O ILE A 30 -7.821 4.157 10.728 1.00 0.00 O ATOM 452 CB ILE A 30 -8.597 6.082 8.132 1.00 0.00 C ATOM 453 CG1 ILE A 30 -7.832 6.966 9.119 1.00 0.00 C ATOM 454 CG2 ILE A 30 -10.089 6.369 8.201 1.00 0.00 C ATOM 455 CD1 ILE A 30 -6.412 7.264 8.691 1.00 0.00 C ATOM 0 H ILE A 30 -9.441 4.210 6.691 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.262 4.394 8.269 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.250 6.311 7.124 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.370 7.906 9.244 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.814 6.477 10.093 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -10.266 7.424 7.994 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -10.611 5.762 7.461 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.460 6.127 9.197 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.932 7.895 9.439 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.858 6.330 8.594 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.422 7.781 7.732 1.00 0.00 H new ATOM 467 N GLY A 31 -9.991 4.190 10.135 1.00 0.00 N ATOM 468 CA GLY A 31 -10.453 3.904 11.480 1.00 0.00 C ATOM 469 C GLY A 31 -9.771 2.692 12.082 1.00 0.00 C ATOM 470 O GLY A 31 -9.347 2.719 13.238 1.00 0.00 O ATOM 0 H GLY A 31 -10.731 4.299 9.442 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.272 4.771 12.115 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.530 3.740 11.463 1.00 0.00 H new ATOM 474 N HIS A 32 -9.666 1.624 11.298 1.00 0.00 N ATOM 475 CA HIS A 32 -9.031 0.395 11.761 1.00 0.00 C ATOM 476 C HIS A 32 -8.069 -0.149 10.710 1.00 0.00 C ATOM 477 O HIS A 32 -8.416 -1.010 9.901 1.00 0.00 O ATOM 478 CB HIS A 32 -10.090 -0.657 12.094 1.00 0.00 C ATOM 479 CG HIS A 32 -9.591 -1.746 12.992 1.00 0.00 C ATOM 480 ND1 HIS A 32 -9.145 -1.518 14.277 1.00 0.00 N ATOM 481 CD2 HIS A 32 -9.469 -3.079 12.785 1.00 0.00 C ATOM 482 CE1 HIS A 32 -8.770 -2.662 14.821 1.00 0.00 C ATOM 483 NE2 HIS A 32 -8.957 -3.625 13.936 1.00 0.00 N ATOM 0 H HIS A 32 -10.012 1.585 10.339 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.463 0.626 12.662 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.940 -0.167 12.569 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.454 -1.100 11.167 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -9.727 -3.613 11.882 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.377 -2.788 15.819 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.754 -4.614 14.084 1.00 0.00 H new ATOM 492 N PRO A 33 -6.829 0.363 10.720 1.00 0.00 N ATOM 493 CA PRO A 33 -5.791 -0.056 9.774 1.00 0.00 C ATOM 494 C PRO A 33 -5.310 -1.480 10.035 1.00 0.00 C ATOM 495 O PRO A 33 -4.257 -1.689 10.636 1.00 0.00 O ATOM 496 CB PRO A 33 -4.660 0.944 10.021 1.00 0.00 C ATOM 497 CG PRO A 33 -4.860 1.403 11.425 1.00 0.00 C ATOM 498 CD PRO A 33 -6.345 1.392 11.656 1.00 0.00 C ATOM 0 HA PRO A 33 -6.155 -0.062 8.747 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.684 0.477 9.892 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.709 1.778 9.321 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.351 0.743 12.128 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.450 2.402 11.571 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.589 1.142 12.689 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.791 2.365 11.449 1.00 0.00 H new ATOM 506 N TYR A 34 -6.088 -2.455 9.579 1.00 0.00 N ATOM 507 CA TYR A 34 -5.742 -3.859 9.765 1.00 0.00 C ATOM 508 C TYR A 34 -6.005 -4.658 8.492 1.00 0.00 C ATOM 509 O TYR A 34 -7.148 -4.923 8.120 1.00 0.00 O ATOM 510 CB TYR A 34 -6.540 -4.453 10.927 1.00 0.00 C ATOM 511 CG TYR A 34 -5.990 -4.088 12.287 1.00 0.00 C ATOM 512 CD1 TYR A 34 -5.977 -2.768 12.722 1.00 0.00 C ATOM 513 CD2 TYR A 34 -5.484 -5.063 13.138 1.00 0.00 C ATOM 514 CE1 TYR A 34 -5.475 -2.431 13.964 1.00 0.00 C ATOM 515 CE2 TYR A 34 -4.982 -4.735 14.383 1.00 0.00 C ATOM 516 CZ TYR A 34 -4.979 -3.417 14.791 1.00 0.00 C ATOM 517 OH TYR A 34 -4.479 -3.085 16.029 1.00 0.00 O ATOM 0 H TYR A 34 -6.963 -2.299 9.078 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.678 -3.917 9.996 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.573 -4.113 10.859 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.555 -5.539 10.830 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.366 -1.993 12.078 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.483 -6.095 12.821 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.471 -1.400 14.286 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.594 -5.506 15.033 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.171 -3.896 16.485 1.00 0.00 H new ATOM 527 N PRO A 35 -4.921 -5.053 7.808 1.00 0.00 N ATOM 528 CA PRO A 35 -5.007 -5.828 6.567 1.00 0.00 C ATOM 529 C PRO A 35 -5.495 -7.253 6.806 1.00 0.00 C ATOM 530 O PRO A 35 -5.117 -7.893 7.788 1.00 0.00 O ATOM 531 CB PRO A 35 -3.565 -5.836 6.053 1.00 0.00 C ATOM 532 CG PRO A 35 -2.728 -5.650 7.271 1.00 0.00 C ATOM 533 CD PRO A 35 -3.528 -4.772 8.193 1.00 0.00 C ATOM 0 HA PRO A 35 -5.722 -5.397 5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.329 -6.774 5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -3.397 -5.036 5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.504 -6.608 7.741 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.773 -5.187 7.022 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.344 -5.015 9.240 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.279 -3.719 8.061 1.00 0.00 H new ATOM 541 N THR A 36 -6.336 -7.746 5.903 1.00 0.00 N ATOM 542 CA THR A 36 -6.876 -9.094 6.016 1.00 0.00 C ATOM 543 C THR A 36 -5.956 -10.113 5.353 1.00 0.00 C ATOM 544 O THR A 36 -5.355 -9.836 4.316 1.00 0.00 O ATOM 545 CB THR A 36 -8.276 -9.195 5.382 1.00 0.00 C ATOM 546 OG1 THR A 36 -8.198 -8.921 3.978 1.00 0.00 O ATOM 547 CG2 THR A 36 -9.240 -8.220 6.041 1.00 0.00 C ATOM 0 H THR A 36 -6.658 -7.231 5.084 1.00 0.00 H new ATOM 0 HA THR A 36 -6.951 -9.315 7.081 1.00 0.00 H new ATOM 0 HB THR A 36 -8.648 -10.208 5.535 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.092 -8.989 3.581 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.222 -8.309 5.577 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.319 -8.449 7.104 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.871 -7.202 5.915 1.00 0.00 H new ATOM 555 N GLU A 37 -5.851 -11.292 5.958 1.00 0.00 N ATOM 556 CA GLU A 37 -5.003 -12.351 5.425 1.00 0.00 C ATOM 557 C GLU A 37 -4.992 -12.322 3.899 1.00 0.00 C ATOM 558 O GLU A 37 -3.962 -12.569 3.271 1.00 0.00 O ATOM 559 CB GLU A 37 -5.486 -13.718 5.916 1.00 0.00 C ATOM 560 CG GLU A 37 -5.512 -13.846 7.430 1.00 0.00 C ATOM 561 CD GLU A 37 -5.885 -15.241 7.891 1.00 0.00 C ATOM 562 OE1 GLU A 37 -5.029 -16.146 7.798 1.00 0.00 O ATOM 563 OE2 GLU A 37 -7.034 -15.428 8.344 1.00 0.00 O ATOM 0 H GLU A 37 -6.343 -11.537 6.817 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.987 -12.183 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.488 -13.901 5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.838 -14.492 5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.532 -13.585 7.830 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.224 -13.130 7.839 1.00 0.00 H new ATOM 570 N ASP A 38 -6.143 -12.019 3.310 1.00 0.00 N ATOM 571 CA ASP A 38 -6.266 -11.956 1.858 1.00 0.00 C ATOM 572 C ASP A 38 -5.656 -10.668 1.316 1.00 0.00 C ATOM 573 O ASP A 38 -4.898 -10.689 0.348 1.00 0.00 O ATOM 574 CB ASP A 38 -7.736 -12.053 1.446 1.00 0.00 C ATOM 575 CG ASP A 38 -8.325 -13.423 1.717 1.00 0.00 C ATOM 576 OD1 ASP A 38 -8.083 -14.343 0.908 1.00 0.00 O ATOM 577 OD2 ASP A 38 -9.028 -13.576 2.737 1.00 0.00 O ATOM 0 H ASP A 38 -7.005 -11.813 3.815 1.00 0.00 H new ATOM 0 HA ASP A 38 -5.721 -12.800 1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.312 -11.300 1.985 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -7.828 -11.825 0.384 1.00 0.00 H new ATOM 582 N GLU A 39 -5.994 -9.547 1.947 1.00 0.00 N ATOM 583 CA GLU A 39 -5.481 -8.249 1.525 1.00 0.00 C ATOM 584 C GLU A 39 -3.965 -8.292 1.359 1.00 0.00 C ATOM 585 O GLU A 39 -3.422 -7.788 0.376 1.00 0.00 O ATOM 586 CB GLU A 39 -5.863 -7.170 2.541 1.00 0.00 C ATOM 587 CG GLU A 39 -7.327 -6.768 2.479 1.00 0.00 C ATOM 588 CD GLU A 39 -7.579 -5.628 1.512 1.00 0.00 C ATOM 589 OE1 GLU A 39 -6.837 -5.522 0.513 1.00 0.00 O ATOM 590 OE2 GLU A 39 -8.518 -4.841 1.754 1.00 0.00 O ATOM 0 H GLU A 39 -6.620 -9.512 2.751 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.929 -8.006 0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.636 -7.531 3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.245 -6.288 2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.924 -7.630 2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.662 -6.476 3.474 1.00 0.00 H new ATOM 597 N LYS A 40 -3.286 -8.897 2.327 1.00 0.00 N ATOM 598 CA LYS A 40 -1.833 -9.008 2.290 1.00 0.00 C ATOM 599 C LYS A 40 -1.376 -9.769 1.049 1.00 0.00 C ATOM 600 O LYS A 40 -0.373 -9.419 0.427 1.00 0.00 O ATOM 601 CB LYS A 40 -1.322 -9.712 3.550 1.00 0.00 C ATOM 602 CG LYS A 40 -2.080 -9.331 4.809 1.00 0.00 C ATOM 603 CD LYS A 40 -1.184 -9.377 6.035 1.00 0.00 C ATOM 604 CE LYS A 40 -1.981 -9.666 7.298 1.00 0.00 C ATOM 605 NZ LYS A 40 -1.304 -9.137 8.514 1.00 0.00 N ATOM 0 H LYS A 40 -3.720 -9.319 3.148 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.418 -8.001 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.391 -10.790 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.267 -9.475 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.493 -8.329 4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.922 -10.009 4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.422 -10.144 5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.663 -8.426 6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.972 -9.221 7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.122 -10.742 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.980 -9.930 9.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.487 -8.558 8.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.972 -8.553 9.057 1.00 0.00 H new ATOM 619 N LYS A 41 -2.120 -10.811 0.693 1.00 0.00 N ATOM 620 CA LYS A 41 -1.794 -11.621 -0.475 1.00 0.00 C ATOM 621 C LYS A 41 -2.097 -10.863 -1.763 1.00 0.00 C ATOM 622 O LYS A 41 -1.217 -10.670 -2.602 1.00 0.00 O ATOM 623 CB LYS A 41 -2.580 -12.933 -0.446 1.00 0.00 C ATOM 624 CG LYS A 41 -2.017 -13.958 0.523 1.00 0.00 C ATOM 625 CD LYS A 41 -2.982 -15.112 0.738 1.00 0.00 C ATOM 626 CE LYS A 41 -2.649 -15.888 2.003 1.00 0.00 C ATOM 627 NZ LYS A 41 -3.278 -17.238 2.007 1.00 0.00 N ATOM 0 H LYS A 41 -2.953 -11.114 1.197 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.727 -11.843 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.615 -12.721 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.593 -13.361 -1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.071 -14.340 0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.804 -13.478 1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.000 -14.729 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.947 -15.782 -0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.568 -15.991 2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.988 -15.327 2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.027 -17.735 2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.312 -17.140 1.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.935 -17.783 1.191 1.00 0.00 H new ATOM 641 N GLN A 42 -3.346 -10.434 -1.913 1.00 0.00 N ATOM 642 CA GLN A 42 -3.763 -9.697 -3.100 1.00 0.00 C ATOM 643 C GLN A 42 -2.894 -8.461 -3.306 1.00 0.00 C ATOM 644 O GLN A 42 -2.297 -8.280 -4.368 1.00 0.00 O ATOM 645 CB GLN A 42 -5.233 -9.288 -2.982 1.00 0.00 C ATOM 646 CG GLN A 42 -6.186 -10.468 -2.882 1.00 0.00 C ATOM 647 CD GLN A 42 -7.565 -10.151 -3.427 1.00 0.00 C ATOM 648 OE1 GLN A 42 -8.542 -10.092 -2.679 1.00 0.00 O ATOM 649 NE2 GLN A 42 -7.652 -9.944 -4.735 1.00 0.00 N ATOM 0 H GLN A 42 -4.086 -10.584 -1.228 1.00 0.00 H new ATOM 0 HA GLN A 42 -3.643 -10.351 -3.964 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -5.356 -8.656 -2.102 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.504 -8.685 -3.848 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.769 -11.314 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.273 -10.773 -1.839 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.817 -10.003 -5.317 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.554 -9.726 -5.158 1.00 0.00 H new ATOM 658 N ILE A 43 -2.828 -7.613 -2.285 1.00 0.00 N ATOM 659 CA ILE A 43 -2.032 -6.394 -2.354 1.00 0.00 C ATOM 660 C ILE A 43 -0.607 -6.694 -2.808 1.00 0.00 C ATOM 661 O ILE A 43 -0.131 -6.144 -3.800 1.00 0.00 O ATOM 662 CB ILE A 43 -1.985 -5.674 -0.994 1.00 0.00 C ATOM 663 CG1 ILE A 43 -3.386 -5.214 -0.587 1.00 0.00 C ATOM 664 CG2 ILE A 43 -1.030 -4.491 -1.053 1.00 0.00 C ATOM 665 CD1 ILE A 43 -3.494 -4.820 0.869 1.00 0.00 C ATOM 0 H ILE A 43 -3.317 -7.748 -1.400 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.514 -5.743 -3.083 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.620 -6.374 -0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.675 -4.365 -1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -4.096 -6.015 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.008 -3.992 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.029 -4.843 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.368 -3.788 -1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.515 -4.505 1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.236 -5.673 1.497 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.809 -3.998 1.075 1.00 0.00 H new ATOM 677 N ALA A 44 0.069 -7.573 -2.074 1.00 0.00 N ATOM 678 CA ALA A 44 1.438 -7.949 -2.403 1.00 0.00 C ATOM 679 C ALA A 44 1.647 -7.998 -3.912 1.00 0.00 C ATOM 680 O ALA A 44 2.711 -7.635 -4.414 1.00 0.00 O ATOM 681 CB ALA A 44 1.781 -9.293 -1.777 1.00 0.00 C ATOM 0 H ALA A 44 -0.309 -8.037 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 44 2.105 -7.189 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.806 -9.562 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.681 -9.226 -0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.101 -10.056 -2.157 1.00 0.00 H new ATOM 687 N ALA A 45 0.625 -8.450 -4.632 1.00 0.00 N ATOM 688 CA ALA A 45 0.697 -8.545 -6.085 1.00 0.00 C ATOM 689 C ALA A 45 0.570 -7.170 -6.732 1.00 0.00 C ATOM 690 O ALA A 45 1.481 -6.713 -7.422 1.00 0.00 O ATOM 691 CB ALA A 45 -0.386 -9.477 -6.607 1.00 0.00 C ATOM 0 H ALA A 45 -0.262 -8.756 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 45 1.672 -8.954 -6.350 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.321 -9.539 -7.693 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.249 -10.470 -6.178 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.365 -9.091 -6.324 1.00 0.00 H new ATOM 697 N GLN A 46 -0.564 -6.516 -6.504 1.00 0.00 N ATOM 698 CA GLN A 46 -0.809 -5.193 -7.067 1.00 0.00 C ATOM 699 C GLN A 46 0.371 -4.263 -6.803 1.00 0.00 C ATOM 700 O GLN A 46 0.699 -3.410 -7.628 1.00 0.00 O ATOM 701 CB GLN A 46 -2.088 -4.594 -6.478 1.00 0.00 C ATOM 702 CG GLN A 46 -3.359 -5.256 -6.985 1.00 0.00 C ATOM 703 CD GLN A 46 -3.904 -4.593 -8.234 1.00 0.00 C ATOM 704 OE1 GLN A 46 -3.975 -5.209 -9.298 1.00 0.00 O ATOM 705 NE2 GLN A 46 -4.294 -3.329 -8.112 1.00 0.00 N ATOM 0 H GLN A 46 -1.327 -6.880 -5.934 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.930 -5.300 -8.145 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.052 -4.679 -5.392 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.123 -3.530 -6.714 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.158 -6.307 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.117 -5.226 -6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.218 -2.856 -7.211 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.670 -2.831 -8.919 1.00 0.00 H new ATOM 714 N THR A 47 1.005 -4.432 -5.647 1.00 0.00 N ATOM 715 CA THR A 47 2.147 -3.607 -5.274 1.00 0.00 C ATOM 716 C THR A 47 3.460 -4.338 -5.528 1.00 0.00 C ATOM 717 O THR A 47 4.537 -3.751 -5.431 1.00 0.00 O ATOM 718 CB THR A 47 2.080 -3.193 -3.791 1.00 0.00 C ATOM 719 OG1 THR A 47 2.215 -4.348 -2.955 1.00 0.00 O ATOM 720 CG2 THR A 47 0.768 -2.489 -3.484 1.00 0.00 C ATOM 0 H THR A 47 0.747 -5.133 -4.953 1.00 0.00 H new ATOM 0 HA THR A 47 2.107 -2.712 -5.895 1.00 0.00 H new ATOM 0 HB THR A 47 2.899 -2.502 -3.592 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.470 -4.962 -3.123 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.744 -2.207 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.682 -1.595 -4.102 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.064 -3.160 -3.698 1.00 0.00 H new ATOM 728 N ASN A 48 3.363 -5.623 -5.853 1.00 0.00 N ATOM 729 CA ASN A 48 4.545 -6.435 -6.121 1.00 0.00 C ATOM 730 C ASN A 48 5.451 -6.498 -4.895 1.00 0.00 C ATOM 731 O ASN A 48 6.676 -6.544 -5.016 1.00 0.00 O ATOM 732 CB ASN A 48 5.319 -5.868 -7.313 1.00 0.00 C ATOM 733 CG ASN A 48 4.516 -5.914 -8.598 1.00 0.00 C ATOM 734 OD1 ASN A 48 3.409 -5.180 -8.631 1.00 0.00 O flip ATOM 735 ND2 ASN A 48 4.886 -6.601 -9.550 1.00 0.00 N flip ATOM 0 H ASN A 48 2.479 -6.124 -5.937 1.00 0.00 H new ATOM 0 HA ASN A 48 4.215 -7.446 -6.359 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.602 -4.837 -7.102 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.243 -6.432 -7.444 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.743 -7.149 -9.481 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.335 -6.622 -10.408 1.00 0.00 H new ATOM 742 N LEU A 49 4.841 -6.499 -3.715 1.00 0.00 N ATOM 743 CA LEU A 49 5.592 -6.557 -2.466 1.00 0.00 C ATOM 744 C LEU A 49 5.381 -7.895 -1.765 1.00 0.00 C ATOM 745 O LEU A 49 4.430 -8.620 -2.059 1.00 0.00 O ATOM 746 CB LEU A 49 5.172 -5.413 -1.541 1.00 0.00 C ATOM 747 CG LEU A 49 5.246 -4.007 -2.137 1.00 0.00 C ATOM 748 CD1 LEU A 49 4.712 -2.980 -1.150 1.00 0.00 C ATOM 749 CD2 LEU A 49 6.676 -3.672 -2.537 1.00 0.00 C ATOM 0 H LEU A 49 3.829 -6.460 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 49 6.651 -6.455 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.148 -5.594 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.801 -5.442 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 49 4.624 -3.979 -3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.773 -1.985 -1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.673 -3.209 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.307 -3.009 -0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.710 -2.668 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.320 -3.718 -1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.024 -4.390 -3.280 1.00 0.00 H new ATOM 761 N THR A 50 6.275 -8.218 -0.835 1.00 0.00 N ATOM 762 CA THR A 50 6.187 -9.468 -0.092 1.00 0.00 C ATOM 763 C THR A 50 5.375 -9.292 1.186 1.00 0.00 C ATOM 764 O THR A 50 5.424 -8.241 1.825 1.00 0.00 O ATOM 765 CB THR A 50 7.584 -10.006 0.272 1.00 0.00 C ATOM 766 OG1 THR A 50 8.362 -8.972 0.887 1.00 0.00 O ATOM 767 CG2 THR A 50 8.304 -10.521 -0.965 1.00 0.00 C ATOM 0 H THR A 50 7.068 -7.630 -0.579 1.00 0.00 H new ATOM 0 HA THR A 50 5.687 -10.186 -0.742 1.00 0.00 H new ATOM 0 HB THR A 50 7.460 -10.832 0.972 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.248 -9.322 1.117 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.288 -10.896 -0.684 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.724 -11.327 -1.415 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.417 -9.710 -1.684 1.00 0.00 H new ATOM 775 N LEU A 51 4.628 -10.327 1.554 1.00 0.00 N ATOM 776 CA LEU A 51 3.804 -10.287 2.757 1.00 0.00 C ATOM 777 C LEU A 51 4.495 -9.497 3.864 1.00 0.00 C ATOM 778 O LEU A 51 3.845 -8.791 4.636 1.00 0.00 O ATOM 779 CB LEU A 51 3.503 -11.707 3.240 1.00 0.00 C ATOM 780 CG LEU A 51 2.232 -12.350 2.683 1.00 0.00 C ATOM 781 CD1 LEU A 51 1.002 -11.572 3.125 1.00 0.00 C ATOM 782 CD2 LEU A 51 2.297 -12.432 1.165 1.00 0.00 C ATOM 0 H LEU A 51 4.576 -11.204 1.036 1.00 0.00 H new ATOM 0 HA LEU A 51 2.867 -9.788 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.350 -12.343 2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.432 -11.692 4.328 1.00 0.00 H new ATOM 0 HG LEU A 51 2.157 -13.363 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.107 -12.044 2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.947 -11.566 4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.069 -10.547 2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.384 -12.892 0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.397 -11.429 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.156 -13.034 0.870 1.00 0.00 H new ATOM 794 N LEU A 52 5.816 -9.620 3.934 1.00 0.00 N ATOM 795 CA LEU A 52 6.597 -8.915 4.945 1.00 0.00 C ATOM 796 C LEU A 52 6.549 -7.407 4.718 1.00 0.00 C ATOM 797 O LEU A 52 6.226 -6.643 5.627 1.00 0.00 O ATOM 798 CB LEU A 52 8.048 -9.399 4.927 1.00 0.00 C ATOM 799 CG LEU A 52 8.874 -9.093 6.176 1.00 0.00 C ATOM 800 CD1 LEU A 52 8.607 -10.127 7.259 1.00 0.00 C ATOM 801 CD2 LEU A 52 10.356 -9.043 5.837 1.00 0.00 C ATOM 0 H LEU A 52 6.369 -10.201 3.303 1.00 0.00 H new ATOM 0 HA LEU A 52 6.161 -9.131 5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.048 -10.478 4.771 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.548 -8.953 4.067 1.00 0.00 H new ATOM 0 HG LEU A 52 8.576 -8.115 6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.204 -9.893 8.141 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.549 -10.113 7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.876 -11.117 6.891 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.928 -8.824 6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.670 -10.006 5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.534 -8.263 5.096 1.00 0.00 H new ATOM 813 N GLN A 53 6.870 -6.988 3.498 1.00 0.00 N ATOM 814 CA GLN A 53 6.862 -5.572 3.151 1.00 0.00 C ATOM 815 C GLN A 53 5.495 -4.953 3.422 1.00 0.00 C ATOM 816 O GLN A 53 5.367 -4.037 4.235 1.00 0.00 O ATOM 817 CB GLN A 53 7.238 -5.383 1.681 1.00 0.00 C ATOM 818 CG GLN A 53 8.683 -5.741 1.371 1.00 0.00 C ATOM 819 CD GLN A 53 8.997 -5.671 -0.110 1.00 0.00 C ATOM 820 OE1 GLN A 53 8.245 -6.181 -0.941 1.00 0.00 O ATOM 821 NE2 GLN A 53 10.113 -5.036 -0.450 1.00 0.00 N ATOM 0 H GLN A 53 7.139 -7.608 2.734 1.00 0.00 H new ATOM 0 HA GLN A 53 7.599 -5.067 3.775 1.00 0.00 H new ATOM 0 HB2 GLN A 53 6.580 -5.996 1.065 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.061 -4.345 1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.345 -5.064 1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.890 -6.747 1.735 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.707 -4.628 0.271 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.375 -4.957 -1.432 1.00 0.00 H new ATOM 830 N VAL A 54 4.475 -5.459 2.736 1.00 0.00 N ATOM 831 CA VAL A 54 3.117 -4.956 2.903 1.00 0.00 C ATOM 832 C VAL A 54 2.777 -4.771 4.378 1.00 0.00 C ATOM 833 O VAL A 54 2.074 -3.833 4.750 1.00 0.00 O ATOM 834 CB VAL A 54 2.085 -5.905 2.265 1.00 0.00 C ATOM 835 CG1 VAL A 54 0.675 -5.365 2.452 1.00 0.00 C ATOM 836 CG2 VAL A 54 2.394 -6.113 0.790 1.00 0.00 C ATOM 0 H VAL A 54 4.564 -6.217 2.059 1.00 0.00 H new ATOM 0 HA VAL A 54 3.073 -3.991 2.399 1.00 0.00 H new ATOM 0 HB VAL A 54 2.147 -6.871 2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.040 -6.049 1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.459 -5.272 3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.595 -4.386 1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.655 -6.786 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.361 -5.154 0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.388 -6.548 0.684 1.00 0.00 H new ATOM 846 N ASN A 55 3.282 -5.673 5.213 1.00 0.00 N ATOM 847 CA ASN A 55 3.031 -5.609 6.649 1.00 0.00 C ATOM 848 C ASN A 55 3.806 -4.460 7.286 1.00 0.00 C ATOM 849 O ASN A 55 3.223 -3.579 7.916 1.00 0.00 O ATOM 850 CB ASN A 55 3.419 -6.931 7.314 1.00 0.00 C ATOM 851 CG ASN A 55 2.266 -7.915 7.360 1.00 0.00 C ATOM 852 OD1 ASN A 55 1.100 -7.523 7.340 1.00 0.00 O ATOM 853 ND2 ASN A 55 2.589 -9.202 7.423 1.00 0.00 N ATOM 0 H ASN A 55 3.867 -6.456 4.921 1.00 0.00 H new ATOM 0 HA ASN A 55 1.966 -5.433 6.799 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.252 -7.377 6.771 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.767 -6.736 8.328 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.856 -9.911 7.457 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.570 -9.482 7.437 1.00 0.00 H new ATOM 860 N ASN A 56 5.124 -4.476 7.115 1.00 0.00 N ATOM 861 CA ASN A 56 5.980 -3.435 7.673 1.00 0.00 C ATOM 862 C ASN A 56 5.421 -2.049 7.366 1.00 0.00 C ATOM 863 O ASN A 56 5.171 -1.254 8.273 1.00 0.00 O ATOM 864 CB ASN A 56 7.399 -3.559 7.115 1.00 0.00 C ATOM 865 CG ASN A 56 8.132 -4.769 7.663 1.00 0.00 C ATOM 866 OD1 ASN A 56 7.812 -5.265 8.743 1.00 0.00 O ATOM 867 ND2 ASN A 56 9.120 -5.249 6.918 1.00 0.00 N ATOM 0 H ASN A 56 5.622 -5.198 6.595 1.00 0.00 H new ATOM 0 HA ASN A 56 6.009 -3.565 8.755 1.00 0.00 H new ATOM 0 HB2 ASN A 56 7.354 -3.626 6.028 1.00 0.00 H new ATOM 0 HB3 ASN A 56 7.961 -2.657 7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 56 9.649 -6.062 7.235 1.00 0.00 H new ATOM 0 HD22 ASN A 56 9.350 -4.805 6.029 1.00 0.00 H new ATOM 874 N TRP A 57 5.226 -1.766 6.083 1.00 0.00 N ATOM 875 CA TRP A 57 4.695 -0.476 5.657 1.00 0.00 C ATOM 876 C TRP A 57 3.439 -0.117 6.443 1.00 0.00 C ATOM 877 O TRP A 57 3.339 0.971 7.009 1.00 0.00 O ATOM 878 CB TRP A 57 4.385 -0.499 4.159 1.00 0.00 C ATOM 879 CG TRP A 57 4.083 0.856 3.595 1.00 0.00 C ATOM 880 CD1 TRP A 57 4.962 1.704 2.983 1.00 0.00 C ATOM 881 CD2 TRP A 57 2.815 1.520 3.592 1.00 0.00 C ATOM 882 NE1 TRP A 57 4.316 2.855 2.600 1.00 0.00 N ATOM 883 CE2 TRP A 57 2.998 2.766 2.961 1.00 0.00 C ATOM 884 CE3 TRP A 57 1.542 1.182 4.059 1.00 0.00 C ATOM 885 CZ2 TRP A 57 1.956 3.673 2.788 1.00 0.00 C ATOM 886 CZ3 TRP A 57 0.508 2.084 3.887 1.00 0.00 C ATOM 887 CH2 TRP A 57 0.720 3.316 3.255 1.00 0.00 C ATOM 0 H TRP A 57 5.427 -2.412 5.320 1.00 0.00 H new ATOM 0 HA TRP A 57 5.452 0.283 5.853 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.235 -0.926 3.626 1.00 0.00 H new ATOM 0 HB3 TRP A 57 3.534 -1.157 3.981 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.010 1.500 2.824 1.00 0.00 H new ATOM 0 HE1 TRP A 57 4.748 3.647 2.124 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.369 0.233 4.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 2.117 4.624 2.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -0.480 1.834 4.246 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -0.109 3.998 3.134 1.00 0.00 H new