USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 569 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 68 ASN :FLIP amide:sc= -0.16 F(o=-2.8,f=-0.011) USER MOD Set 1.2: A 70 THR OG1 : rot 7:sc= 0.149 USER MOD Set 2.1: A 25 GLN :FLIP amide:sc= -1.63 F(o=-2,f=-1.4) USER MOD Set 2.2: A 88 GLN :FLIP amide:sc= 0.279 F(o=-2!,f=-1.4) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.349 F(o=-1.2,f=-0.35) USER MOD Single : A 19 ASN : amide:sc= -0.054 K(o=-0.054,f=-1.9!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -159:sc= -0.0639 (180deg=-0.469) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.0715 X(o=-0.072,f=0) USER MOD Single : A 38 THR OG1 : rot -110:sc= -1.33 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0733 USER MOD Single : A 44 MET CE :methyl -170:sc=-0.00115 (180deg=-0.0398) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 74:sc= -3.07! USER MOD Single : A 51 GLN :FLIP amide:sc= 0 F(o=-2.3,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 MET CE :methyl -117:sc= -0.492 (180deg=-2.49) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.014 F(o=-1.6!,f=-0.014) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.0168 USER MOD Single : A 75 GLN : amide:sc= 0.00879 X(o=0.0088,f=-0.038) USER MOD Single : A 78 MET CE :methyl 137:sc= -1.64 (180deg=-2.42!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 242 N HIS A 17 -6.361 10.829 10.232 1.00 0.00 N ATOM 243 CA HIS A 17 -6.087 10.198 8.973 1.00 0.00 C ATOM 244 C HIS A 17 -7.166 9.190 8.615 1.00 0.00 C ATOM 245 O HIS A 17 -8.097 8.970 9.380 1.00 0.00 O ATOM 246 CB HIS A 17 -4.701 9.552 9.012 1.00 0.00 C ATOM 247 CG HIS A 17 -4.446 8.691 10.212 1.00 0.00 C ATOM 248 ND1 HIS A 17 -4.589 7.367 10.389 1.00 0.00 N flip ATOM 249 CD2 HIS A 17 -3.984 9.186 11.415 1.00 0.00 C flip ATOM 250 CE1 HIS A 17 -4.221 7.084 11.677 1.00 0.00 C flip ATOM 251 NE2 HIS A 17 -3.862 8.196 12.274 1.00 0.00 N flip ATOM 0 HA HIS A 17 -6.093 10.956 8.190 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.571 8.948 8.114 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -3.947 10.339 8.979 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.758 10.222 11.619 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.225 6.103 12.129 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.543 8.279 13.239 1.00 0.00 H new ATOM 260 N ILE A 18 -7.030 8.554 7.464 1.00 0.00 N ATOM 261 CA ILE A 18 -8.061 7.643 6.980 1.00 0.00 C ATOM 262 C ILE A 18 -7.632 6.186 7.037 1.00 0.00 C ATOM 263 O ILE A 18 -6.464 5.866 7.278 1.00 0.00 O ATOM 264 CB ILE A 18 -8.518 7.983 5.542 1.00 0.00 C ATOM 265 CG1 ILE A 18 -7.334 7.955 4.565 1.00 0.00 C ATOM 266 CG2 ILE A 18 -9.205 9.336 5.517 1.00 0.00 C ATOM 267 CD1 ILE A 18 -7.742 8.111 3.113 1.00 0.00 C ATOM 0 H ILE A 18 -6.222 8.648 6.848 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.902 7.781 7.659 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.231 7.224 5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.639 8.753 4.826 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.798 7.014 4.684 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.522 9.564 4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.076 9.314 6.172 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.511 10.103 5.861 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.855 8.082 2.481 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.413 7.299 2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.252 9.065 2.979 1.00 0.00 H new ATOM 279 N ASN A 19 -8.593 5.303 6.829 1.00 0.00 N ATOM 280 CA ASN A 19 -8.355 3.873 6.844 1.00 0.00 C ATOM 281 C ASN A 19 -8.226 3.370 5.425 1.00 0.00 C ATOM 282 O ASN A 19 -8.939 3.816 4.540 1.00 0.00 O ATOM 283 CB ASN A 19 -9.523 3.139 7.522 1.00 0.00 C ATOM 284 CG ASN A 19 -9.958 3.784 8.819 1.00 0.00 C ATOM 285 OD1 ASN A 19 -9.422 3.492 9.882 1.00 0.00 O ATOM 286 ND2 ASN A 19 -10.956 4.650 8.741 1.00 0.00 N ATOM 0 H ASN A 19 -9.563 5.560 6.645 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.438 3.680 7.400 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.370 3.107 6.837 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.231 2.107 7.717 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.306 5.102 9.586 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.375 4.866 7.836 1.00 0.00 H new ATOM 293 N LEU A 20 -7.311 2.472 5.198 1.00 0.00 N ATOM 294 CA LEU A 20 -7.139 1.866 3.892 1.00 0.00 C ATOM 295 C LEU A 20 -7.050 0.366 4.019 1.00 0.00 C ATOM 296 O LEU A 20 -6.777 -0.170 5.098 1.00 0.00 O ATOM 297 CB LEU A 20 -5.893 2.409 3.175 1.00 0.00 C ATOM 298 CG LEU A 20 -6.134 3.523 2.142 1.00 0.00 C ATOM 299 CD1 LEU A 20 -7.190 3.103 1.130 1.00 0.00 C ATOM 300 CD2 LEU A 20 -6.528 4.821 2.815 1.00 0.00 C ATOM 0 H LEU A 20 -6.660 2.134 5.906 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.010 2.125 3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.201 2.785 3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.397 1.578 2.673 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.197 3.691 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.344 3.907 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.857 2.206 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.127 2.895 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.691 5.588 2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.445 4.672 3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.731 5.139 3.488 1.00 0.00 H new ATOM 312 N LYS A 21 -7.301 -0.322 2.934 1.00 0.00 N ATOM 313 CA LYS A 21 -7.241 -1.761 2.908 1.00 0.00 C ATOM 314 C LYS A 21 -6.496 -2.224 1.686 1.00 0.00 C ATOM 315 O LYS A 21 -6.534 -1.580 0.641 1.00 0.00 O ATOM 316 CB LYS A 21 -8.647 -2.347 2.899 1.00 0.00 C ATOM 317 CG LYS A 21 -9.433 -2.073 4.157 1.00 0.00 C ATOM 318 CD LYS A 21 -10.907 -2.426 3.997 1.00 0.00 C ATOM 319 CE LYS A 21 -11.107 -3.905 3.703 1.00 0.00 C ATOM 320 NZ LYS A 21 -12.543 -4.255 3.556 1.00 0.00 N ATOM 0 H LYS A 21 -7.553 0.102 2.041 1.00 0.00 H new ATOM 0 HA LYS A 21 -6.717 -2.103 3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.193 -1.943 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.580 -3.425 2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.010 -2.647 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.339 -1.020 4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.445 -2.161 4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.337 -1.834 3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.575 -4.168 2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.670 -4.497 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.634 -5.272 3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.047 -4.029 4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.955 -3.710 2.772 1.00 0.00 H new ATOM 334 N VAL A 22 -5.820 -3.330 1.803 1.00 0.00 N ATOM 335 CA VAL A 22 -5.093 -3.892 0.683 1.00 0.00 C ATOM 336 C VAL A 22 -5.500 -5.328 0.473 1.00 0.00 C ATOM 337 O VAL A 22 -5.308 -6.183 1.348 1.00 0.00 O ATOM 338 CB VAL A 22 -3.559 -3.810 0.865 1.00 0.00 C ATOM 339 CG1 VAL A 22 -2.864 -4.585 -0.228 1.00 0.00 C ATOM 340 CG2 VAL A 22 -3.095 -2.366 0.840 1.00 0.00 C ATOM 0 H VAL A 22 -5.752 -3.870 2.666 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.349 -3.296 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.305 -4.244 1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.785 -4.520 -0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.173 -5.629 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.131 -4.166 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.013 -2.329 0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.362 -1.915 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.576 -1.815 1.648 1.00 0.00 H new ATOM 350 N ALA A 23 -6.076 -5.598 -0.674 1.00 0.00 N ATOM 351 CA ALA A 23 -6.519 -6.921 -1.008 1.00 0.00 C ATOM 352 C ALA A 23 -5.419 -7.665 -1.723 1.00 0.00 C ATOM 353 O ALA A 23 -4.965 -7.262 -2.796 1.00 0.00 O ATOM 354 CB ALA A 23 -7.775 -6.862 -1.860 1.00 0.00 C ATOM 0 H ALA A 23 -6.249 -4.902 -1.400 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.761 -7.456 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.097 -7.874 -2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.565 -6.353 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.565 -6.316 -2.780 1.00 0.00 H new ATOM 360 N GLY A 24 -4.993 -8.751 -1.138 1.00 0.00 N ATOM 361 CA GLY A 24 -3.932 -9.517 -1.705 1.00 0.00 C ATOM 362 C GLY A 24 -4.458 -10.515 -2.701 1.00 0.00 C ATOM 363 O GLY A 24 -5.627 -10.903 -2.643 1.00 0.00 O ATOM 0 H GLY A 24 -5.370 -9.121 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.220 -8.852 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.392 -10.038 -0.914 1.00 0.00 H new ATOM 367 N GLN A 25 -3.600 -10.965 -3.600 1.00 0.00 N ATOM 368 CA GLN A 25 -3.990 -11.933 -4.632 1.00 0.00 C ATOM 369 C GLN A 25 -4.348 -13.279 -4.008 1.00 0.00 C ATOM 370 O GLN A 25 -4.883 -14.167 -4.663 1.00 0.00 O ATOM 371 CB GLN A 25 -2.880 -12.082 -5.689 1.00 0.00 C ATOM 372 CG GLN A 25 -1.532 -12.518 -5.131 1.00 0.00 C ATOM 373 CD GLN A 25 -1.449 -14.011 -4.870 1.00 0.00 C ATOM 374 OE1 GLN A 25 -0.729 -14.382 -3.839 1.00 0.00 O flip ATOM 375 NE2 GLN A 25 -2.053 -14.817 -5.581 1.00 0.00 N flip ATOM 0 H GLN A 25 -2.622 -10.679 -3.643 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.880 -11.555 -5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.202 -12.808 -6.436 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.755 -11.129 -6.203 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.747 -12.234 -5.831 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.340 -11.982 -4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.602 -14.486 -6.374 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.003 -15.815 -5.376 1.00 0.00 H new ATOM 384 N ASP A 26 -4.047 -13.417 -2.725 1.00 0.00 N ATOM 385 CA ASP A 26 -4.336 -14.629 -1.982 1.00 0.00 C ATOM 386 C ASP A 26 -5.821 -14.698 -1.637 1.00 0.00 C ATOM 387 O ASP A 26 -6.348 -15.749 -1.276 1.00 0.00 O ATOM 388 CB ASP A 26 -3.490 -14.667 -0.707 1.00 0.00 C ATOM 389 CG ASP A 26 -3.675 -15.937 0.088 1.00 0.00 C ATOM 390 OD1 ASP A 26 -3.227 -17.001 -0.378 1.00 0.00 O ATOM 391 OD2 ASP A 26 -4.243 -15.873 1.199 1.00 0.00 O ATOM 0 H ASP A 26 -3.595 -12.689 -2.172 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.087 -15.492 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.438 -14.562 -0.973 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.748 -13.813 -0.081 1.00 0.00 H new ATOM 396 N GLY A 27 -6.502 -13.567 -1.763 1.00 0.00 N ATOM 397 CA GLY A 27 -7.924 -13.516 -1.474 1.00 0.00 C ATOM 398 C GLY A 27 -8.216 -12.969 -0.095 1.00 0.00 C ATOM 399 O GLY A 27 -9.321 -13.102 0.418 1.00 0.00 O ATOM 0 H GLY A 27 -6.095 -12.681 -2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.421 -12.896 -2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.345 -14.518 -1.561 1.00 0.00 H new ATOM 403 N SER A 28 -7.223 -12.362 0.515 1.00 0.00 N ATOM 404 CA SER A 28 -7.382 -11.796 1.832 1.00 0.00 C ATOM 405 C SER A 28 -7.116 -10.310 1.783 1.00 0.00 C ATOM 406 O SER A 28 -6.575 -9.802 0.803 1.00 0.00 O ATOM 407 CB SER A 28 -6.440 -12.483 2.820 1.00 0.00 C ATOM 408 OG SER A 28 -6.781 -12.168 4.162 1.00 0.00 O ATOM 0 H SER A 28 -6.291 -12.248 0.115 1.00 0.00 H new ATOM 0 HA SER A 28 -8.405 -11.957 2.171 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.482 -13.563 2.676 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.413 -12.175 2.621 1.00 0.00 H new ATOM 0 HG SER A 28 -6.163 -12.622 4.772 1.00 0.00 H new ATOM 414 N VAL A 29 -7.485 -9.607 2.826 1.00 0.00 N ATOM 415 CA VAL A 29 -7.316 -8.180 2.853 1.00 0.00 C ATOM 416 C VAL A 29 -6.835 -7.704 4.224 1.00 0.00 C ATOM 417 O VAL A 29 -7.284 -8.193 5.263 1.00 0.00 O ATOM 418 CB VAL A 29 -8.641 -7.459 2.476 1.00 0.00 C ATOM 419 CG1 VAL A 29 -9.697 -7.648 3.556 1.00 0.00 C ATOM 420 CG2 VAL A 29 -8.406 -5.984 2.208 1.00 0.00 C ATOM 0 H VAL A 29 -7.905 -10.003 3.667 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.555 -7.927 2.115 1.00 0.00 H new ATOM 0 HB VAL A 29 -9.012 -7.914 1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.612 -7.133 3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.903 -8.711 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.333 -7.236 4.497 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -9.350 -5.507 1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.996 -5.513 3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.702 -5.872 1.383 1.00 0.00 H new ATOM 430 N VAL A 30 -5.897 -6.783 4.224 1.00 0.00 N ATOM 431 CA VAL A 30 -5.405 -6.192 5.452 1.00 0.00 C ATOM 432 C VAL A 30 -6.003 -4.803 5.635 1.00 0.00 C ATOM 433 O VAL A 30 -6.142 -4.049 4.671 1.00 0.00 O ATOM 434 CB VAL A 30 -3.862 -6.085 5.451 1.00 0.00 C ATOM 435 CG1 VAL A 30 -3.362 -5.376 6.703 1.00 0.00 C ATOM 436 CG2 VAL A 30 -3.238 -7.462 5.340 1.00 0.00 C ATOM 0 H VAL A 30 -5.455 -6.423 3.378 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.705 -6.840 6.275 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.564 -5.493 4.585 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.274 -5.315 6.676 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.781 -4.371 6.744 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.672 -5.935 7.586 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.152 -7.370 5.341 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.551 -8.073 6.187 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.562 -7.934 4.413 1.00 0.00 H new ATOM 446 N GLN A 31 -6.377 -4.469 6.862 1.00 0.00 N ATOM 447 CA GLN A 31 -6.937 -3.171 7.164 1.00 0.00 C ATOM 448 C GLN A 31 -5.948 -2.370 7.992 1.00 0.00 C ATOM 449 O GLN A 31 -5.418 -2.856 8.989 1.00 0.00 O ATOM 450 CB GLN A 31 -8.229 -3.336 7.920 1.00 0.00 C ATOM 451 CG GLN A 31 -9.099 -4.431 7.353 1.00 0.00 C ATOM 452 CD GLN A 31 -10.439 -4.495 8.007 1.00 0.00 C ATOM 453 OE1 GLN A 31 -10.626 -5.189 9.006 1.00 0.00 O ATOM 454 NE2 GLN A 31 -11.380 -3.776 7.458 1.00 0.00 N ATOM 0 H GLN A 31 -6.299 -5.090 7.668 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.138 -2.639 6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.009 -3.557 8.964 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.779 -2.395 7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.228 -4.270 6.283 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.594 -5.390 7.472 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.177 -3.216 6.630 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.319 -3.774 7.857 1.00 0.00 H new ATOM 463 N PHE A 32 -5.700 -1.157 7.580 1.00 0.00 N ATOM 464 CA PHE A 32 -4.718 -0.305 8.232 1.00 0.00 C ATOM 465 C PHE A 32 -5.082 1.156 8.090 1.00 0.00 C ATOM 466 O PHE A 32 -5.976 1.516 7.337 1.00 0.00 O ATOM 467 CB PHE A 32 -3.322 -0.549 7.655 1.00 0.00 C ATOM 468 CG PHE A 32 -3.255 -0.406 6.158 1.00 0.00 C ATOM 469 CD1 PHE A 32 -3.857 -1.342 5.334 1.00 0.00 C ATOM 470 CD2 PHE A 32 -2.613 0.671 5.579 1.00 0.00 C ATOM 471 CE1 PHE A 32 -3.819 -1.210 3.973 1.00 0.00 C ATOM 472 CE2 PHE A 32 -2.573 0.809 4.217 1.00 0.00 C ATOM 473 CZ PHE A 32 -3.178 -0.130 3.411 1.00 0.00 C ATOM 0 H PHE A 32 -6.167 -0.723 6.784 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.714 -0.560 9.292 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.622 0.152 8.110 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.994 -1.551 7.931 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.364 -2.189 5.772 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.138 1.411 6.206 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.290 -1.950 3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.067 1.654 3.775 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.149 -0.018 2.337 1.00 0.00 H new ATOM 483 N LYS A 33 -4.398 2.001 8.824 1.00 0.00 N ATOM 484 CA LYS A 33 -4.667 3.420 8.789 1.00 0.00 C ATOM 485 C LYS A 33 -3.458 4.193 8.276 1.00 0.00 C ATOM 486 O LYS A 33 -2.328 3.951 8.698 1.00 0.00 O ATOM 487 CB LYS A 33 -5.073 3.900 10.176 1.00 0.00 C ATOM 488 CG LYS A 33 -6.203 3.086 10.772 1.00 0.00 C ATOM 489 CD LYS A 33 -6.777 3.740 12.018 1.00 0.00 C ATOM 490 CE LYS A 33 -5.816 3.652 13.189 1.00 0.00 C ATOM 491 NZ LYS A 33 -5.518 2.240 13.554 1.00 0.00 N ATOM 0 H LYS A 33 -3.646 1.729 9.457 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.490 3.604 8.098 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.209 3.853 10.839 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.375 4.946 10.119 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.992 2.963 10.030 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.840 2.088 11.020 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.002 4.786 11.810 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.718 3.258 12.282 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.888 4.166 12.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.243 4.168 14.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.169 2.201 14.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.384 1.670 13.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.792 1.861 12.912 1.00 0.00 H new ATOM 505 N ILE A 34 -3.694 5.127 7.361 1.00 0.00 N ATOM 506 CA ILE A 34 -2.621 5.928 6.779 1.00 0.00 C ATOM 507 C ILE A 34 -3.021 7.410 6.722 1.00 0.00 C ATOM 508 O ILE A 34 -4.209 7.752 6.612 1.00 0.00 O ATOM 509 CB ILE A 34 -2.225 5.412 5.360 1.00 0.00 C ATOM 510 CG1 ILE A 34 -1.066 6.240 4.780 1.00 0.00 C ATOM 511 CG2 ILE A 34 -3.424 5.434 4.424 1.00 0.00 C ATOM 512 CD1 ILE A 34 -0.496 5.690 3.488 1.00 0.00 C ATOM 0 H ILE A 34 -4.623 5.349 7.004 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.748 5.827 7.424 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.888 4.380 5.457 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.413 7.259 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.268 6.297 5.521 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.125 5.070 3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.210 4.793 4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.798 6.454 4.335 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.316 6.332 3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.116 4.683 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.278 5.659 2.729 1.00 0.00 H new ATOM 524 N LYS A 35 -2.033 8.290 6.815 1.00 0.00 N ATOM 525 CA LYS A 35 -2.269 9.725 6.832 1.00 0.00 C ATOM 526 C LYS A 35 -2.328 10.274 5.434 1.00 0.00 C ATOM 527 O LYS A 35 -1.711 9.742 4.519 1.00 0.00 O ATOM 528 CB LYS A 35 -1.175 10.426 7.621 1.00 0.00 C ATOM 529 CG LYS A 35 -0.666 9.595 8.770 1.00 0.00 C ATOM 530 CD LYS A 35 0.341 10.348 9.618 1.00 0.00 C ATOM 531 CE LYS A 35 1.431 9.410 10.129 1.00 0.00 C ATOM 532 NZ LYS A 35 2.402 10.103 11.014 1.00 0.00 N ATOM 0 H LYS A 35 -1.049 8.029 6.881 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.230 9.908 7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.346 10.663 6.954 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.557 11.372 8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.505 9.287 9.393 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.205 8.686 8.383 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.790 11.149 9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.166 10.817 10.461 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.971 8.585 10.673 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.961 8.976 9.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.123 9.426 11.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.861 10.874 10.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.903 10.495 11.838 1.00 0.00 H new ATOM 546 N ARG A 36 -3.073 11.346 5.263 1.00 0.00 N ATOM 547 CA ARG A 36 -3.248 11.972 3.962 1.00 0.00 C ATOM 548 C ARG A 36 -1.908 12.469 3.413 1.00 0.00 C ATOM 549 O ARG A 36 -1.614 12.329 2.232 1.00 0.00 O ATOM 550 CB ARG A 36 -4.234 13.147 4.062 1.00 0.00 C ATOM 551 CG ARG A 36 -5.450 12.906 4.966 1.00 0.00 C ATOM 552 CD ARG A 36 -6.152 11.582 4.670 1.00 0.00 C ATOM 553 NE ARG A 36 -6.564 11.460 3.266 1.00 0.00 N ATOM 554 CZ ARG A 36 -7.795 11.748 2.805 1.00 0.00 C ATOM 555 NH1 ARG A 36 -8.731 12.219 3.626 1.00 0.00 N ATOM 556 NH2 ARG A 36 -8.086 11.565 1.519 1.00 0.00 N ATOM 0 H ARG A 36 -3.576 11.810 6.019 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.650 11.224 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.696 14.021 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.589 13.389 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.131 12.918 6.008 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.159 13.724 4.840 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.485 10.758 4.921 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.029 11.489 5.311 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.869 11.135 2.594 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.518 12.364 4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.662 12.435 3.268 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.375 11.206 0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.020 11.784 1.171 1.00 0.00 H new ATOM 570 N HIS A 37 -1.090 13.029 4.294 1.00 0.00 N ATOM 571 CA HIS A 37 0.222 13.568 3.912 1.00 0.00 C ATOM 572 C HIS A 37 1.300 12.494 3.967 1.00 0.00 C ATOM 573 O HIS A 37 2.486 12.772 3.810 1.00 0.00 O ATOM 574 CB HIS A 37 0.608 14.734 4.833 1.00 0.00 C ATOM 575 CG HIS A 37 -0.162 15.997 4.573 1.00 0.00 C ATOM 576 ND1 HIS A 37 -0.480 16.917 5.558 1.00 0.00 N ATOM 577 CD2 HIS A 37 -0.665 16.502 3.422 1.00 0.00 C ATOM 578 CE1 HIS A 37 -1.140 17.921 5.020 1.00 0.00 C ATOM 579 NE2 HIS A 37 -1.265 17.694 3.729 1.00 0.00 N ATOM 0 H HIS A 37 -1.308 13.125 5.286 1.00 0.00 H new ATOM 0 HA HIS A 37 0.146 13.926 2.885 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.453 14.432 5.869 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.672 14.939 4.717 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -0.604 16.049 2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -1.515 18.785 5.548 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.734 18.308 3.063 1.00 0.00 H new ATOM 588 N THR A 38 0.890 11.274 4.210 1.00 0.00 N ATOM 589 CA THR A 38 1.801 10.167 4.314 1.00 0.00 C ATOM 590 C THR A 38 1.900 9.397 2.994 1.00 0.00 C ATOM 591 O THR A 38 0.884 9.074 2.383 1.00 0.00 O ATOM 592 CB THR A 38 1.400 9.238 5.470 1.00 0.00 C ATOM 593 OG1 THR A 38 1.678 9.901 6.710 1.00 0.00 O ATOM 594 CG2 THR A 38 2.158 7.927 5.417 1.00 0.00 C ATOM 0 H THR A 38 -0.090 11.022 4.341 1.00 0.00 H new ATOM 0 HA THR A 38 2.791 10.569 4.531 1.00 0.00 H new ATOM 0 HB THR A 38 0.337 9.013 5.384 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.431 9.459 7.155 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.849 7.294 6.249 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.943 7.420 4.477 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.228 8.122 5.487 1.00 0.00 H new ATOM 602 N PRO A 39 3.128 9.114 2.538 1.00 0.00 N ATOM 603 CA PRO A 39 3.360 8.367 1.299 1.00 0.00 C ATOM 604 C PRO A 39 2.921 6.902 1.394 1.00 0.00 C ATOM 605 O PRO A 39 2.874 6.312 2.481 1.00 0.00 O ATOM 606 CB PRO A 39 4.877 8.451 1.109 1.00 0.00 C ATOM 607 CG PRO A 39 5.420 8.705 2.471 1.00 0.00 C ATOM 608 CD PRO A 39 4.388 9.515 3.189 1.00 0.00 C ATOM 0 HA PRO A 39 2.783 8.780 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 39 5.275 7.526 0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 39 5.145 9.253 0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.612 7.768 2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 39 6.368 9.241 2.418 1.00 0.00 H new ATOM 0 HD2 PRO A 39 4.376 9.296 4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 39 4.572 10.584 3.085 1.00 0.00 H new ATOM 616 N LEU A 40 2.610 6.316 0.244 1.00 0.00 N ATOM 617 CA LEU A 40 2.187 4.921 0.146 1.00 0.00 C ATOM 618 C LEU A 40 3.314 3.961 0.513 1.00 0.00 C ATOM 619 O LEU A 40 3.090 2.761 0.652 1.00 0.00 O ATOM 620 CB LEU A 40 1.675 4.613 -1.267 1.00 0.00 C ATOM 621 CG LEU A 40 0.393 5.331 -1.679 1.00 0.00 C ATOM 622 CD1 LEU A 40 0.106 5.106 -3.148 1.00 0.00 C ATOM 623 CD2 LEU A 40 -0.781 4.873 -0.840 1.00 0.00 C ATOM 0 H LEU A 40 2.644 6.798 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 40 1.377 4.776 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.458 4.869 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.509 3.539 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 40 0.538 6.398 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.812 5.626 -3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.934 5.491 -3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.011 4.039 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.681 5.401 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.925 3.800 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.583 5.088 0.210 1.00 0.00 H new ATOM 635 N SER A 41 4.531 4.482 0.632 1.00 0.00 N ATOM 636 CA SER A 41 5.691 3.674 1.004 1.00 0.00 C ATOM 637 C SER A 41 5.403 2.849 2.262 1.00 0.00 C ATOM 638 O SER A 41 5.654 1.635 2.303 1.00 0.00 O ATOM 639 CB SER A 41 6.906 4.581 1.221 1.00 0.00 C ATOM 640 OG SER A 41 6.572 5.682 2.054 1.00 0.00 O ATOM 0 H SER A 41 4.742 5.468 0.475 1.00 0.00 H new ATOM 0 HA SER A 41 5.907 2.979 0.192 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.716 4.009 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.271 4.944 0.260 1.00 0.00 H new ATOM 0 HG SER A 41 7.362 6.248 2.181 1.00 0.00 H new ATOM 672 N LEU A 43 2.413 2.250 3.431 1.00 0.00 N ATOM 673 CA LEU A 43 1.256 1.418 3.105 1.00 0.00 C ATOM 674 C LEU A 43 1.708 0.101 2.491 1.00 0.00 C ATOM 675 O LEU A 43 1.256 -0.980 2.885 1.00 0.00 O ATOM 676 CB LEU A 43 0.300 2.185 2.155 1.00 0.00 C ATOM 677 CG LEU A 43 -0.791 1.358 1.446 1.00 0.00 C ATOM 678 CD1 LEU A 43 -1.993 2.225 1.123 1.00 0.00 C ATOM 679 CD2 LEU A 43 -0.252 0.754 0.159 1.00 0.00 C ATOM 0 HA LEU A 43 0.711 1.189 4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.190 2.971 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.903 2.676 1.391 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.095 0.558 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.752 1.623 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.405 2.635 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.688 3.041 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.036 0.174 -0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.076 1.551 -0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.592 0.103 0.388 1.00 0.00 H new ATOM 691 N MET A 44 2.607 0.193 1.522 1.00 0.00 N ATOM 692 CA MET A 44 3.150 -0.980 0.865 1.00 0.00 C ATOM 693 C MET A 44 3.864 -1.860 1.864 1.00 0.00 C ATOM 694 O MET A 44 3.603 -3.058 1.951 1.00 0.00 O ATOM 695 CB MET A 44 4.101 -0.571 -0.260 1.00 0.00 C ATOM 696 CG MET A 44 3.411 -0.266 -1.577 1.00 0.00 C ATOM 697 SD MET A 44 4.459 0.645 -2.720 1.00 0.00 S ATOM 698 CE MET A 44 3.326 0.914 -4.076 1.00 0.00 C ATOM 0 H MET A 44 2.976 1.077 1.173 1.00 0.00 H new ATOM 0 HA MET A 44 2.325 -1.546 0.432 1.00 0.00 H new ATOM 0 HB2 MET A 44 4.662 0.308 0.056 1.00 0.00 H new ATOM 0 HB3 MET A 44 4.824 -1.371 -0.418 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.099 -1.201 -2.043 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.506 0.310 -1.383 1.00 0.00 H new ATOM 0 HE1 MET A 44 3.872 1.308 -4.933 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.854 -0.030 -4.349 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.560 1.629 -3.774 1.00 0.00 H new ATOM 708 N LYS A 45 4.753 -1.257 2.645 1.00 0.00 N ATOM 709 CA LYS A 45 5.514 -1.988 3.646 1.00 0.00 C ATOM 710 C LYS A 45 4.587 -2.627 4.680 1.00 0.00 C ATOM 711 O LYS A 45 4.752 -3.778 5.030 1.00 0.00 O ATOM 712 CB LYS A 45 6.530 -1.060 4.326 1.00 0.00 C ATOM 713 CG LYS A 45 7.366 -1.727 5.417 1.00 0.00 C ATOM 714 CD LYS A 45 8.191 -2.895 4.886 1.00 0.00 C ATOM 715 CE LYS A 45 9.290 -2.430 3.938 1.00 0.00 C ATOM 716 NZ LYS A 45 10.193 -3.541 3.549 1.00 0.00 N ATOM 0 H LYS A 45 4.964 -0.260 2.602 1.00 0.00 H new ATOM 0 HA LYS A 45 6.058 -2.789 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.201 -0.658 3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.997 -0.214 4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.032 -0.988 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.707 -2.082 6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.637 -3.434 5.722 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.537 -3.596 4.367 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.840 -1.999 3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.871 -1.641 4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.926 -3.183 2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.643 -3.937 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.644 -4.283 3.071 1.00 0.00 H new ATOM 730 N ALA A 46 3.587 -1.878 5.121 1.00 0.00 N ATOM 731 CA ALA A 46 2.627 -2.351 6.130 1.00 0.00 C ATOM 732 C ALA A 46 1.980 -3.659 5.696 1.00 0.00 C ATOM 733 O ALA A 46 1.993 -4.654 6.434 1.00 0.00 O ATOM 734 CB ALA A 46 1.558 -1.301 6.393 1.00 0.00 C ATOM 0 H ALA A 46 3.411 -0.927 4.796 1.00 0.00 H new ATOM 0 HA ALA A 46 3.177 -2.528 7.054 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.859 -1.673 7.142 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.027 -0.387 6.757 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.020 -1.090 5.469 1.00 0.00 H new ATOM 740 N TYR A 47 1.422 -3.674 4.489 1.00 0.00 N ATOM 741 CA TYR A 47 0.805 -4.876 3.957 1.00 0.00 C ATOM 742 C TYR A 47 1.832 -5.997 3.841 1.00 0.00 C ATOM 743 O TYR A 47 1.566 -7.159 4.202 1.00 0.00 O ATOM 744 CB TYR A 47 0.176 -4.604 2.583 1.00 0.00 C ATOM 745 CG TYR A 47 -0.121 -5.868 1.798 1.00 0.00 C ATOM 746 CD1 TYR A 47 -1.278 -6.603 2.029 1.00 0.00 C ATOM 747 CD2 TYR A 47 0.765 -6.327 0.833 1.00 0.00 C ATOM 748 CE1 TYR A 47 -1.539 -7.761 1.320 1.00 0.00 C ATOM 749 CE2 TYR A 47 0.512 -7.479 0.120 1.00 0.00 C ATOM 750 CZ TYR A 47 -0.640 -8.194 0.366 1.00 0.00 C ATOM 751 OH TYR A 47 -0.892 -9.350 -0.344 1.00 0.00 O ATOM 0 H TYR A 47 1.386 -2.868 3.865 1.00 0.00 H new ATOM 0 HA TYR A 47 0.019 -5.184 4.647 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.749 -4.043 2.719 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.849 -3.973 2.002 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.984 -6.265 2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.670 -5.771 0.637 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.441 -8.323 1.511 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.213 -7.820 -0.628 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.161 -9.512 -0.976 1.00 0.00 H new ATOM 761 N CYS A 48 3.005 -5.648 3.340 1.00 0.00 N ATOM 762 CA CYS A 48 4.084 -6.606 3.156 1.00 0.00 C ATOM 763 C CYS A 48 4.515 -7.227 4.483 1.00 0.00 C ATOM 764 O CYS A 48 4.768 -8.420 4.559 1.00 0.00 O ATOM 765 CB CYS A 48 5.271 -5.945 2.460 1.00 0.00 C ATOM 766 SG CYS A 48 4.900 -5.326 0.811 1.00 0.00 S ATOM 0 H CYS A 48 3.236 -4.698 3.050 1.00 0.00 H new ATOM 0 HA CYS A 48 3.711 -7.410 2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.626 -5.119 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.086 -6.665 2.392 1.00 0.00 H new ATOM 0 HG CYS A 48 4.179 -4.249 0.904 1.00 0.00 H new ATOM 772 N GLU A 49 4.569 -6.422 5.535 1.00 0.00 N ATOM 773 CA GLU A 49 4.977 -6.906 6.855 1.00 0.00 C ATOM 774 C GLU A 49 3.956 -7.886 7.414 1.00 0.00 C ATOM 775 O GLU A 49 4.304 -8.829 8.126 1.00 0.00 O ATOM 776 CB GLU A 49 5.157 -5.751 7.839 1.00 0.00 C ATOM 777 CG GLU A 49 6.170 -4.712 7.403 1.00 0.00 C ATOM 778 CD GLU A 49 6.569 -3.786 8.524 1.00 0.00 C ATOM 779 OE1 GLU A 49 5.698 -3.058 9.039 1.00 0.00 O ATOM 780 OE2 GLU A 49 7.764 -3.781 8.904 1.00 0.00 O ATOM 0 H GLU A 49 4.336 -5.429 5.504 1.00 0.00 H new ATOM 0 HA GLU A 49 5.933 -7.414 6.729 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.194 -5.262 7.988 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.462 -6.156 8.804 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.058 -5.214 7.018 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.754 -4.126 6.583 1.00 0.00 H new ATOM 787 N ARG A 50 2.688 -7.655 7.098 1.00 0.00 N ATOM 788 CA ARG A 50 1.605 -8.516 7.564 1.00 0.00 C ATOM 789 C ARG A 50 1.687 -9.893 6.927 1.00 0.00 C ATOM 790 O ARG A 50 1.611 -10.913 7.607 1.00 0.00 O ATOM 791 CB ARG A 50 0.252 -7.884 7.247 1.00 0.00 C ATOM 792 CG ARG A 50 0.018 -6.559 7.943 1.00 0.00 C ATOM 793 CD ARG A 50 -0.119 -6.732 9.444 1.00 0.00 C ATOM 794 NE ARG A 50 -1.304 -7.521 9.797 1.00 0.00 N ATOM 795 CZ ARG A 50 -2.134 -7.243 10.813 1.00 0.00 C ATOM 796 NH1 ARG A 50 -1.898 -6.203 11.607 1.00 0.00 N ATOM 797 NH2 ARG A 50 -3.194 -8.014 11.037 1.00 0.00 N ATOM 0 H ARG A 50 2.382 -6.874 6.518 1.00 0.00 H new ATOM 0 HA ARG A 50 1.708 -8.627 8.643 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.174 -7.737 6.170 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.539 -8.578 7.532 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.846 -5.884 7.728 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.884 -6.093 7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 50 0.773 -7.221 9.836 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.180 -5.753 9.918 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.512 -8.341 9.228 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.083 -5.612 11.445 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.532 -5.996 12.378 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.376 -8.818 10.436 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.825 -7.802 11.810 1.00 0.00 H new ATOM 811 N GLN A 51 1.844 -9.923 5.615 1.00 0.00 N ATOM 812 CA GLN A 51 1.925 -11.190 4.887 1.00 0.00 C ATOM 813 C GLN A 51 3.326 -11.797 4.971 1.00 0.00 C ATOM 814 O GLN A 51 3.506 -13.008 4.814 1.00 0.00 O ATOM 815 CB GLN A 51 1.513 -11.000 3.421 1.00 0.00 C ATOM 816 CG GLN A 51 0.077 -11.424 3.119 1.00 0.00 C ATOM 817 CD GLN A 51 -0.974 -10.631 3.886 1.00 0.00 C ATOM 818 OE1 GLN A 51 -0.725 -9.354 4.116 1.00 0.00 O flip ATOM 819 NE2 GLN A 51 -2.021 -11.160 4.238 1.00 0.00 N flip ATOM 0 H GLN A 51 1.918 -9.092 5.029 1.00 0.00 H new ATOM 0 HA GLN A 51 1.231 -11.885 5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.635 -9.950 3.153 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.191 -11.572 2.787 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.107 -11.314 2.050 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.036 -12.482 3.355 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.183 -12.148 4.045 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.731 -10.612 4.724 1.00 0.00 H new ATOM 828 N GLY A 52 4.314 -10.961 5.232 1.00 0.00 N ATOM 829 CA GLY A 52 5.684 -11.424 5.358 1.00 0.00 C ATOM 830 C GLY A 52 6.444 -11.397 4.042 1.00 0.00 C ATOM 831 O GLY A 52 7.604 -11.785 3.977 1.00 0.00 O ATOM 0 H GLY A 52 4.193 -9.956 5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.206 -10.802 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.683 -12.441 5.750 1.00 0.00 H new ATOM 835 N LEU A 53 5.800 -10.927 2.990 1.00 0.00 N ATOM 836 CA LEU A 53 6.416 -10.866 1.669 1.00 0.00 C ATOM 837 C LEU A 53 7.173 -9.549 1.440 1.00 0.00 C ATOM 838 O LEU A 53 7.177 -8.659 2.292 1.00 0.00 O ATOM 839 CB LEU A 53 5.363 -11.114 0.565 1.00 0.00 C ATOM 840 CG LEU A 53 4.050 -10.315 0.670 1.00 0.00 C ATOM 841 CD1 LEU A 53 4.264 -8.859 0.318 1.00 0.00 C ATOM 842 CD2 LEU A 53 2.979 -10.927 -0.219 1.00 0.00 C ATOM 0 H LEU A 53 4.842 -10.578 3.021 1.00 0.00 H new ATOM 0 HA LEU A 53 7.158 -11.662 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.821 -10.891 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 53 5.116 -12.176 0.562 1.00 0.00 H new ATOM 0 HG LEU A 53 3.712 -10.363 1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.319 -8.322 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.991 -8.422 1.002 1.00 0.00 H new ATOM 0 HD13 LEU A 53 4.636 -8.783 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.059 -10.349 -0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.317 -10.917 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.792 -11.955 0.091 1.00 0.00 H new ATOM 854 N SER A 54 7.814 -9.438 0.287 1.00 0.00 N ATOM 855 CA SER A 54 8.586 -8.257 -0.072 1.00 0.00 C ATOM 856 C SER A 54 7.790 -7.342 -1.004 1.00 0.00 C ATOM 857 O SER A 54 7.106 -7.813 -1.914 1.00 0.00 O ATOM 858 CB SER A 54 9.882 -8.687 -0.753 1.00 0.00 C ATOM 859 OG SER A 54 10.790 -9.259 0.178 1.00 0.00 O ATOM 0 H SER A 54 7.814 -10.165 -0.428 1.00 0.00 H new ATOM 0 HA SER A 54 8.812 -7.701 0.838 1.00 0.00 H new ATOM 0 HB2 SER A 54 9.660 -9.409 -1.538 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.346 -7.826 -1.234 1.00 0.00 H new ATOM 0 HG SER A 54 11.610 -9.526 -0.287 1.00 0.00 H new ATOM 865 N MET A 55 7.899 -6.024 -0.792 1.00 0.00 N ATOM 866 CA MET A 55 7.182 -5.047 -1.628 1.00 0.00 C ATOM 867 C MET A 55 7.702 -5.056 -3.060 1.00 0.00 C ATOM 868 O MET A 55 6.984 -4.720 -3.994 1.00 0.00 O ATOM 869 CB MET A 55 7.269 -3.616 -1.047 1.00 0.00 C ATOM 870 CG MET A 55 8.686 -3.094 -0.834 1.00 0.00 C ATOM 871 SD MET A 55 8.778 -1.286 -0.834 1.00 0.00 S ATOM 872 CE MET A 55 7.667 -0.879 0.509 1.00 0.00 C ATOM 0 H MET A 55 8.471 -5.610 -0.056 1.00 0.00 H new ATOM 0 HA MET A 55 6.135 -5.350 -1.632 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.744 -2.935 -1.717 1.00 0.00 H new ATOM 0 HB3 MET A 55 6.742 -3.594 -0.093 1.00 0.00 H new ATOM 0 HG2 MET A 55 9.068 -3.472 0.114 1.00 0.00 H new ATOM 0 HG3 MET A 55 9.334 -3.486 -1.618 1.00 0.00 H new ATOM 0 HE1 MET A 55 6.823 -0.307 0.123 1.00 0.00 H new ATOM 0 HE2 MET A 55 7.302 -1.797 0.970 1.00 0.00 H new ATOM 0 HE3 MET A 55 8.198 -0.285 1.253 1.00 0.00 H new ATOM 882 N ARG A 56 8.951 -5.459 -3.234 1.00 0.00 N ATOM 883 CA ARG A 56 9.559 -5.509 -4.560 1.00 0.00 C ATOM 884 C ARG A 56 9.041 -6.711 -5.355 1.00 0.00 C ATOM 885 O ARG A 56 9.277 -6.829 -6.553 1.00 0.00 O ATOM 886 CB ARG A 56 11.087 -5.589 -4.447 1.00 0.00 C ATOM 887 CG ARG A 56 11.591 -6.903 -3.864 1.00 0.00 C ATOM 888 CD ARG A 56 13.103 -7.021 -3.967 1.00 0.00 C ATOM 889 NE ARG A 56 13.801 -6.153 -3.019 1.00 0.00 N ATOM 890 CZ ARG A 56 15.132 -6.032 -2.960 1.00 0.00 C ATOM 891 NH1 ARG A 56 15.897 -6.641 -3.861 1.00 0.00 N ATOM 892 NH2 ARG A 56 15.694 -5.289 -2.018 1.00 0.00 N ATOM 0 H ARG A 56 9.565 -5.757 -2.476 1.00 0.00 H new ATOM 0 HA ARG A 56 9.285 -4.595 -5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.523 -5.450 -5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.440 -4.767 -3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.291 -6.976 -2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.124 -7.737 -4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.396 -8.056 -3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.415 -6.771 -4.981 1.00 0.00 H new ATOM 0 HE ARG A 56 13.240 -5.608 -2.364 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.469 -7.201 -4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.912 -6.548 -3.815 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.111 -4.806 -1.334 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.709 -5.200 -1.977 1.00 0.00 H new ATOM 906 N GLN A 57 8.335 -7.604 -4.678 1.00 0.00 N ATOM 907 CA GLN A 57 7.826 -8.821 -5.297 1.00 0.00 C ATOM 908 C GLN A 57 6.348 -8.685 -5.628 1.00 0.00 C ATOM 909 O GLN A 57 5.710 -9.635 -6.089 1.00 0.00 O ATOM 910 CB GLN A 57 8.035 -10.007 -4.350 1.00 0.00 C ATOM 911 CG GLN A 57 9.480 -10.222 -3.940 1.00 0.00 C ATOM 912 CD GLN A 57 10.353 -10.713 -5.073 1.00 0.00 C ATOM 913 OE1 GLN A 57 10.887 -9.792 -5.847 1.00 0.00 O flip ATOM 914 NE2 GLN A 57 10.529 -11.916 -5.261 1.00 0.00 N flip ATOM 0 H GLN A 57 8.099 -7.508 -3.690 1.00 0.00 H new ATOM 0 HA GLN A 57 8.373 -8.990 -6.225 1.00 0.00 H new ATOM 0 HB2 GLN A 57 7.433 -9.854 -3.454 1.00 0.00 H new ATOM 0 HB3 GLN A 57 7.666 -10.913 -4.831 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.886 -9.286 -3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 57 9.516 -10.943 -3.123 1.00 0.00 H new ATOM 0 HE21 GLN A 57 10.097 -12.598 -4.638 1.00 0.00 H new ATOM 0 HE22 GLN A 57 11.107 -12.231 -6.040 1.00 0.00 H new ATOM 923 N ILE A 58 5.794 -7.506 -5.400 1.00 0.00 N ATOM 924 CA ILE A 58 4.380 -7.282 -5.632 1.00 0.00 C ATOM 925 C ILE A 58 4.121 -5.917 -6.256 1.00 0.00 C ATOM 926 O ILE A 58 5.032 -5.109 -6.425 1.00 0.00 O ATOM 927 CB ILE A 58 3.556 -7.401 -4.323 1.00 0.00 C ATOM 928 CG1 ILE A 58 4.125 -6.489 -3.246 1.00 0.00 C ATOM 929 CG2 ILE A 58 3.530 -8.835 -3.834 1.00 0.00 C ATOM 930 CD1 ILE A 58 3.270 -6.419 -2.006 1.00 0.00 C ATOM 0 H ILE A 58 6.302 -6.692 -5.055 1.00 0.00 H new ATOM 0 HA ILE A 58 4.060 -8.059 -6.326 1.00 0.00 H new ATOM 0 HB ILE A 58 2.534 -7.090 -4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.120 -6.839 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.242 -5.485 -3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 58 2.947 -8.896 -2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.076 -9.471 -4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.548 -9.172 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.735 -5.752 -1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.282 -6.040 -2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.174 -7.415 -1.573 1.00 0.00 H new ATOM 942 N ARG A 59 2.870 -5.668 -6.605 1.00 0.00 N ATOM 943 CA ARG A 59 2.457 -4.409 -7.191 1.00 0.00 C ATOM 944 C ARG A 59 1.100 -3.990 -6.655 1.00 0.00 C ATOM 945 O ARG A 59 0.233 -4.838 -6.389 1.00 0.00 O ATOM 946 CB ARG A 59 2.424 -4.514 -8.714 1.00 0.00 C ATOM 947 CG ARG A 59 3.787 -4.386 -9.364 1.00 0.00 C ATOM 948 CD ARG A 59 4.224 -2.933 -9.427 1.00 0.00 C ATOM 949 NE ARG A 59 3.537 -2.209 -10.502 1.00 0.00 N ATOM 950 CZ ARG A 59 3.925 -1.026 -10.992 1.00 0.00 C ATOM 951 NH1 ARG A 59 5.004 -0.416 -10.507 1.00 0.00 N ATOM 952 NH2 ARG A 59 3.239 -0.467 -11.977 1.00 0.00 N ATOM 0 H ARG A 59 2.110 -6.339 -6.488 1.00 0.00 H new ATOM 0 HA ARG A 59 3.184 -3.646 -6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.987 -5.472 -8.994 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.769 -3.737 -9.109 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.519 -4.966 -8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.755 -4.804 -10.370 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.019 -2.449 -8.472 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.301 -2.883 -9.584 1.00 0.00 H new ATOM 0 HE ARG A 59 2.704 -2.638 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.541 -0.850 -9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.294 0.486 -10.886 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.419 -0.938 -12.359 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.531 0.435 -12.354 1.00 0.00 H new ATOM 966 N PHE A 60 0.914 -2.677 -6.490 1.00 0.00 N ATOM 967 CA PHE A 60 -0.333 -2.123 -5.952 1.00 0.00 C ATOM 968 C PHE A 60 -1.065 -1.312 -7.016 1.00 0.00 C ATOM 969 O PHE A 60 -0.462 -0.464 -7.697 1.00 0.00 O ATOM 970 CB PHE A 60 -0.061 -1.218 -4.722 1.00 0.00 C ATOM 971 CG PHE A 60 0.461 -1.936 -3.508 1.00 0.00 C ATOM 972 CD1 PHE A 60 1.686 -2.577 -3.533 1.00 0.00 C ATOM 973 CD2 PHE A 60 -0.270 -1.948 -2.336 1.00 0.00 C ATOM 974 CE1 PHE A 60 2.168 -3.218 -2.412 1.00 0.00 C ATOM 975 CE2 PHE A 60 0.208 -2.590 -1.211 1.00 0.00 C ATOM 976 CZ PHE A 60 1.429 -3.225 -1.250 1.00 0.00 C ATOM 0 H PHE A 60 1.615 -1.974 -6.723 1.00 0.00 H new ATOM 0 HA PHE A 60 -0.955 -2.963 -5.643 1.00 0.00 H new ATOM 0 HB2 PHE A 60 0.657 -0.449 -5.007 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.986 -0.707 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.271 -2.575 -4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -1.227 -1.449 -2.299 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.126 -3.715 -2.445 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.375 -2.594 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 60 1.806 -3.727 -0.372 1.00 0.00 H new ATOM 986 N ARG A 61 -2.356 -1.563 -7.174 1.00 0.00 N ATOM 987 CA ARG A 61 -3.154 -0.820 -8.142 1.00 0.00 C ATOM 988 C ARG A 61 -4.489 -0.375 -7.535 1.00 0.00 C ATOM 989 O ARG A 61 -5.116 -1.103 -6.757 1.00 0.00 O ATOM 990 CB ARG A 61 -3.355 -1.636 -9.433 1.00 0.00 C ATOM 991 CG ARG A 61 -4.262 -2.832 -9.295 1.00 0.00 C ATOM 992 CD ARG A 61 -5.680 -2.519 -9.733 1.00 0.00 C ATOM 993 NE ARG A 61 -6.523 -3.715 -9.762 1.00 0.00 N ATOM 994 CZ ARG A 61 -7.490 -3.936 -10.658 1.00 0.00 C ATOM 995 NH1 ARG A 61 -7.666 -3.097 -11.671 1.00 0.00 N ATOM 996 NH2 ARG A 61 -8.259 -5.013 -10.557 1.00 0.00 N ATOM 0 H ARG A 61 -2.872 -2.270 -6.650 1.00 0.00 H new ATOM 0 HA ARG A 61 -2.606 0.083 -8.410 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.760 -0.978 -10.202 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.381 -1.976 -9.786 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.871 -3.655 -9.893 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.268 -3.166 -8.257 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.115 -1.785 -9.054 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.661 -2.065 -10.724 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.362 -4.428 -9.051 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.062 -2.280 -11.768 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.405 -3.269 -12.353 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.113 -5.674 -9.794 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.996 -5.179 -11.242 1.00 0.00 H new ATOM 1010 N PHE A 62 -4.910 0.823 -7.891 1.00 0.00 N ATOM 1011 CA PHE A 62 -6.127 1.419 -7.373 1.00 0.00 C ATOM 1012 C PHE A 62 -6.778 2.262 -8.460 1.00 0.00 C ATOM 1013 O PHE A 62 -6.090 2.900 -9.237 1.00 0.00 O ATOM 1014 CB PHE A 62 -5.780 2.299 -6.161 1.00 0.00 C ATOM 1015 CG PHE A 62 -6.948 3.032 -5.561 1.00 0.00 C ATOM 1016 CD1 PHE A 62 -7.751 2.422 -4.618 1.00 0.00 C ATOM 1017 CD2 PHE A 62 -7.231 4.336 -5.938 1.00 0.00 C ATOM 1018 CE1 PHE A 62 -8.817 3.097 -4.061 1.00 0.00 C ATOM 1019 CE2 PHE A 62 -8.298 5.015 -5.386 1.00 0.00 C ATOM 1020 CZ PHE A 62 -9.091 4.393 -4.445 1.00 0.00 C ATOM 0 H PHE A 62 -4.412 1.416 -8.555 1.00 0.00 H new ATOM 0 HA PHE A 62 -6.822 0.638 -7.064 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -5.328 1.673 -5.392 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -5.027 3.028 -6.462 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -7.542 1.407 -4.314 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -6.609 4.826 -6.672 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -9.438 2.610 -3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -8.511 6.029 -5.690 1.00 0.00 H new ATOM 0 HZ PHE A 62 -9.926 4.920 -4.009 1.00 0.00 H new ATOM 1030 N ASP A 63 -8.107 2.256 -8.522 1.00 0.00 N ATOM 1031 CA ASP A 63 -8.860 3.051 -9.522 1.00 0.00 C ATOM 1032 C ASP A 63 -8.497 2.632 -10.935 1.00 0.00 C ATOM 1033 O ASP A 63 -8.630 3.406 -11.876 1.00 0.00 O ATOM 1034 CB ASP A 63 -8.543 4.544 -9.361 1.00 0.00 C ATOM 1035 CG ASP A 63 -9.627 5.459 -9.928 1.00 0.00 C ATOM 1036 OD1 ASP A 63 -10.636 5.712 -9.232 1.00 0.00 O ATOM 1037 OD2 ASP A 63 -9.471 5.944 -11.074 1.00 0.00 O ATOM 0 H ASP A 63 -8.698 1.711 -7.894 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.922 2.872 -9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -8.407 4.767 -8.303 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -7.597 4.763 -9.857 1.00 0.00 H new ATOM 1042 N GLY A 64 -8.054 1.404 -11.107 1.00 0.00 N ATOM 1043 CA GLY A 64 -7.658 0.976 -12.418 1.00 0.00 C ATOM 1044 C GLY A 64 -6.244 1.400 -12.782 1.00 0.00 C ATOM 1045 O GLY A 64 -5.724 1.018 -13.836 1.00 0.00 O ATOM 0 H GLY A 64 -7.963 0.704 -10.370 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.732 -0.110 -12.477 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.353 1.383 -13.152 1.00 0.00 H new ATOM 1049 N GLN A 65 -5.607 2.184 -11.925 1.00 0.00 N ATOM 1050 CA GLN A 65 -4.259 2.659 -12.194 1.00 0.00 C ATOM 1051 C GLN A 65 -3.283 2.208 -11.112 1.00 0.00 C ATOM 1052 O GLN A 65 -3.640 2.090 -9.947 1.00 0.00 O ATOM 1053 CB GLN A 65 -4.245 4.189 -12.322 1.00 0.00 C ATOM 1054 CG GLN A 65 -4.813 4.921 -11.115 1.00 0.00 C ATOM 1055 CD GLN A 65 -4.843 6.417 -11.310 1.00 0.00 C ATOM 1056 OE1 GLN A 65 -3.886 7.125 -10.988 1.00 0.00 O ATOM 1057 NE2 GLN A 65 -5.943 6.907 -11.836 1.00 0.00 N ATOM 0 H GLN A 65 -6.001 2.504 -11.040 1.00 0.00 H new ATOM 0 HA GLN A 65 -3.935 2.223 -13.139 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.219 4.520 -12.484 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -4.815 4.474 -13.207 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.824 4.563 -10.919 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.215 4.684 -10.235 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -6.710 6.283 -12.087 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.030 7.911 -11.993 1.00 0.00 H new ATOM 1066 N PRO A 66 -2.046 1.918 -11.493 1.00 0.00 N ATOM 1067 CA PRO A 66 -1.007 1.534 -10.545 1.00 0.00 C ATOM 1068 C PRO A 66 -0.520 2.742 -9.738 1.00 0.00 C ATOM 1069 O PRO A 66 -0.499 3.874 -10.238 1.00 0.00 O ATOM 1070 CB PRO A 66 0.109 0.999 -11.444 1.00 0.00 C ATOM 1071 CG PRO A 66 -0.081 1.710 -12.741 1.00 0.00 C ATOM 1072 CD PRO A 66 -1.561 1.929 -12.884 1.00 0.00 C ATOM 0 HA PRO A 66 -1.353 0.808 -9.809 1.00 0.00 H new ATOM 0 HB2 PRO A 66 1.092 1.203 -11.020 1.00 0.00 H new ATOM 0 HB3 PRO A 66 0.034 -0.081 -11.569 1.00 0.00 H new ATOM 0 HG2 PRO A 66 0.456 2.659 -12.747 1.00 0.00 H new ATOM 0 HG3 PRO A 66 0.307 1.118 -13.570 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -1.781 2.875 -13.378 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -2.028 1.143 -13.478 1.00 0.00 H new ATOM 1080 N ILE A 67 -0.127 2.513 -8.496 1.00 0.00 N ATOM 1081 CA ILE A 67 0.352 3.600 -7.651 1.00 0.00 C ATOM 1082 C ILE A 67 1.706 3.278 -7.066 1.00 0.00 C ATOM 1083 O ILE A 67 1.962 2.157 -6.628 1.00 0.00 O ATOM 1084 CB ILE A 67 -0.619 3.968 -6.487 1.00 0.00 C ATOM 1085 CG1 ILE A 67 -1.024 2.725 -5.656 1.00 0.00 C ATOM 1086 CG2 ILE A 67 -1.841 4.716 -7.013 1.00 0.00 C ATOM 1087 CD1 ILE A 67 -2.181 1.939 -6.224 1.00 0.00 C ATOM 0 H ILE A 67 -0.129 1.595 -8.052 1.00 0.00 H new ATOM 0 HA ILE A 67 0.417 4.464 -8.313 1.00 0.00 H new ATOM 0 HB ILE A 67 -0.084 4.636 -5.812 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -0.161 2.065 -5.570 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -1.281 3.047 -4.647 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -2.503 4.961 -6.182 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -1.521 5.634 -7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -2.373 4.087 -7.727 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -2.395 1.088 -5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -3.061 2.579 -6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -1.924 1.582 -7.221 1.00 0.00 H new ATOM 1099 N ASN A 68 2.589 4.251 -7.081 1.00 0.00 N ATOM 1100 CA ASN A 68 3.912 4.082 -6.515 1.00 0.00 C ATOM 1101 C ASN A 68 3.964 4.594 -5.099 1.00 0.00 C ATOM 1102 O ASN A 68 3.218 5.490 -4.722 1.00 0.00 O ATOM 1103 CB ASN A 68 5.002 4.756 -7.377 1.00 0.00 C ATOM 1104 CG ASN A 68 4.592 6.098 -7.954 1.00 0.00 C ATOM 1105 OD1 ASN A 68 3.847 6.868 -7.200 1.00 0.00 O flip ATOM 1106 ND2 ASN A 68 4.967 6.439 -9.072 1.00 0.00 N flip ATOM 0 H ASN A 68 2.415 5.173 -7.481 1.00 0.00 H new ATOM 0 HA ASN A 68 4.119 3.012 -6.504 1.00 0.00 H new ATOM 0 HB2 ASN A 68 5.898 4.891 -6.771 1.00 0.00 H new ATOM 0 HB3 ASN A 68 5.269 4.087 -8.195 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.546 5.811 -9.629 1.00 0.00 H new ATOM 0 HD22 ASN A 68 4.699 7.350 -9.444 1.00 0.00 H new ATOM 1113 N GLU A 69 4.852 4.017 -4.321 1.00 0.00 N ATOM 1114 CA GLU A 69 5.058 4.379 -2.918 1.00 0.00 C ATOM 1115 C GLU A 69 5.312 5.872 -2.707 1.00 0.00 C ATOM 1116 O GLU A 69 5.105 6.397 -1.613 1.00 0.00 O ATOM 1117 CB GLU A 69 6.192 3.548 -2.330 1.00 0.00 C ATOM 1118 CG GLU A 69 7.346 3.309 -3.277 1.00 0.00 C ATOM 1119 CD GLU A 69 8.333 4.426 -3.319 1.00 0.00 C ATOM 1120 OE1 GLU A 69 8.986 4.688 -2.298 1.00 0.00 O ATOM 1121 OE2 GLU A 69 8.491 5.014 -4.392 1.00 0.00 O ATOM 0 H GLU A 69 5.467 3.269 -4.642 1.00 0.00 H new ATOM 0 HA GLU A 69 4.129 4.157 -2.393 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.568 4.048 -1.437 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.793 2.585 -2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.860 2.393 -2.984 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.952 3.147 -4.280 1.00 0.00 H new ATOM 1128 N THR A 70 5.746 6.556 -3.751 1.00 0.00 N ATOM 1129 CA THR A 70 6.004 7.979 -3.668 1.00 0.00 C ATOM 1130 C THR A 70 4.701 8.790 -3.632 1.00 0.00 C ATOM 1131 O THR A 70 4.691 9.971 -3.283 1.00 0.00 O ATOM 1132 CB THR A 70 6.865 8.456 -4.848 1.00 0.00 C ATOM 1133 OG1 THR A 70 6.256 8.063 -6.085 1.00 0.00 O ATOM 1134 CG2 THR A 70 8.241 7.850 -4.768 1.00 0.00 C ATOM 0 H THR A 70 5.927 6.146 -4.667 1.00 0.00 H new ATOM 0 HA THR A 70 6.546 8.146 -2.737 1.00 0.00 H new ATOM 0 HB THR A 70 6.943 9.542 -4.802 1.00 0.00 H new ATOM 0 HG1 THR A 70 5.372 7.679 -5.907 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.841 8.196 -5.610 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.717 8.151 -3.835 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.162 6.763 -4.801 1.00 0.00 H new ATOM 1142 N ASP A 71 3.604 8.147 -3.997 1.00 0.00 N ATOM 1143 CA ASP A 71 2.295 8.794 -4.042 1.00 0.00 C ATOM 1144 C ASP A 71 1.612 8.751 -2.681 1.00 0.00 C ATOM 1145 O ASP A 71 1.961 7.943 -1.827 1.00 0.00 O ATOM 1146 CB ASP A 71 1.412 8.143 -5.124 1.00 0.00 C ATOM 1147 CG ASP A 71 1.668 8.719 -6.501 1.00 0.00 C ATOM 1148 OD1 ASP A 71 2.294 9.794 -6.594 1.00 0.00 O ATOM 1149 OD2 ASP A 71 1.270 8.087 -7.499 1.00 0.00 O ATOM 0 H ASP A 71 3.591 7.164 -4.270 1.00 0.00 H new ATOM 0 HA ASP A 71 2.442 9.842 -4.302 1.00 0.00 H new ATOM 0 HB2 ASP A 71 1.597 7.069 -5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 71 0.362 8.281 -4.864 1.00 0.00 H new ATOM 1154 N THR A 72 0.652 9.639 -2.471 1.00 0.00 N ATOM 1155 CA THR A 72 -0.080 9.711 -1.209 1.00 0.00 C ATOM 1156 C THR A 72 -1.572 9.477 -1.436 1.00 0.00 C ATOM 1157 O THR A 72 -2.084 9.725 -2.530 1.00 0.00 O ATOM 1158 CB THR A 72 0.095 11.093 -0.543 1.00 0.00 C ATOM 1159 OG1 THR A 72 -0.242 12.127 -1.477 1.00 0.00 O ATOM 1160 CG2 THR A 72 1.517 11.288 -0.043 1.00 0.00 C ATOM 0 H THR A 72 0.357 10.327 -3.164 1.00 0.00 H new ATOM 0 HA THR A 72 0.326 8.936 -0.559 1.00 0.00 H new ATOM 0 HB THR A 72 -0.574 11.145 0.316 1.00 0.00 H new ATOM 0 HG1 THR A 72 -0.131 13.002 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 72 1.608 12.270 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 72 1.754 10.517 0.690 1.00 0.00 H new ATOM 0 HG23 THR A 72 2.210 11.217 -0.881 1.00 0.00 H new ATOM 1168 N PRO A 73 -2.300 9.013 -0.400 1.00 0.00 N ATOM 1169 CA PRO A 73 -3.749 8.780 -0.493 1.00 0.00 C ATOM 1170 C PRO A 73 -4.543 10.089 -0.650 1.00 0.00 C ATOM 1171 O PRO A 73 -5.756 10.079 -0.887 1.00 0.00 O ATOM 1172 CB PRO A 73 -4.093 8.109 0.843 1.00 0.00 C ATOM 1173 CG PRO A 73 -3.001 8.513 1.773 1.00 0.00 C ATOM 1174 CD PRO A 73 -1.767 8.655 0.933 1.00 0.00 C ATOM 0 HA PRO A 73 -4.006 8.180 -1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -5.065 8.438 1.210 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -4.141 7.025 0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -3.242 9.451 2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -2.857 7.765 2.553 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -1.103 9.428 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -1.194 7.729 0.901 1.00 0.00 H new ATOM 1182 N ALA A 74 -3.860 11.216 -0.523 1.00 0.00 N ATOM 1183 CA ALA A 74 -4.499 12.516 -0.656 1.00 0.00 C ATOM 1184 C ALA A 74 -4.360 13.046 -2.070 1.00 0.00 C ATOM 1185 O ALA A 74 -5.208 13.785 -2.551 1.00 0.00 O ATOM 1186 CB ALA A 74 -3.901 13.502 0.329 1.00 0.00 C ATOM 0 H ALA A 74 -2.860 11.256 -0.327 1.00 0.00 H new ATOM 0 HA ALA A 74 -5.560 12.395 -0.436 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.390 14.470 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.049 13.136 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -2.834 13.610 0.134 1.00 0.00 H new ATOM 1192 N GLN A 75 -3.293 12.638 -2.745 1.00 0.00 N ATOM 1193 CA GLN A 75 -3.003 13.101 -4.096 1.00 0.00 C ATOM 1194 C GLN A 75 -4.118 12.721 -5.069 1.00 0.00 C ATOM 1195 O GLN A 75 -4.498 13.505 -5.941 1.00 0.00 O ATOM 1196 CB GLN A 75 -1.676 12.517 -4.566 1.00 0.00 C ATOM 1197 CG GLN A 75 -1.227 13.013 -5.927 1.00 0.00 C ATOM 1198 CD GLN A 75 -0.007 12.278 -6.427 1.00 0.00 C ATOM 1199 OE1 GLN A 75 0.176 12.108 -7.635 1.00 0.00 O ATOM 1200 NE2 GLN A 75 0.845 11.854 -5.513 1.00 0.00 N ATOM 0 H GLN A 75 -2.607 11.980 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.936 14.189 -4.075 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -0.906 12.756 -3.832 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.760 11.431 -4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.040 12.892 -6.642 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.009 14.079 -5.869 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.655 12.016 -4.524 1.00 0.00 H new ATOM 0 HE22 GLN A 75 1.694 11.364 -5.795 1.00 0.00 H new ATOM 1209 N LEU A 76 -4.654 11.526 -4.915 1.00 0.00 N ATOM 1210 CA LEU A 76 -5.709 11.055 -5.797 1.00 0.00 C ATOM 1211 C LEU A 76 -7.061 11.147 -5.117 1.00 0.00 C ATOM 1212 O LEU A 76 -8.087 10.793 -5.693 1.00 0.00 O ATOM 1213 CB LEU A 76 -5.437 9.619 -6.340 1.00 0.00 C ATOM 1214 CG LEU A 76 -4.738 8.594 -5.404 1.00 0.00 C ATOM 1215 CD1 LEU A 76 -3.248 8.883 -5.279 1.00 0.00 C ATOM 1216 CD2 LEU A 76 -5.395 8.557 -4.032 1.00 0.00 C ATOM 0 H LEU A 76 -4.379 10.863 -4.190 1.00 0.00 H new ATOM 0 HA LEU A 76 -5.719 11.714 -6.665 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -6.393 9.193 -6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -4.830 9.714 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 76 -4.853 7.610 -5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -2.789 8.148 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.783 8.826 -6.263 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -3.104 9.882 -4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.882 7.830 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -5.333 9.543 -3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -6.442 8.271 -4.137 1.00 0.00 H new ATOM 1228 N GLU A 77 -7.045 11.642 -3.879 1.00 0.00 N ATOM 1229 CA GLU A 77 -8.248 11.832 -3.077 1.00 0.00 C ATOM 1230 C GLU A 77 -9.109 10.572 -3.023 1.00 0.00 C ATOM 1231 O GLU A 77 -10.254 10.559 -3.470 1.00 0.00 O ATOM 1232 CB GLU A 77 -9.051 13.027 -3.593 1.00 0.00 C ATOM 1233 CG GLU A 77 -8.274 14.331 -3.545 1.00 0.00 C ATOM 1234 CD GLU A 77 -9.018 15.482 -4.167 1.00 0.00 C ATOM 1235 OE1 GLU A 77 -8.893 15.684 -5.388 1.00 0.00 O ATOM 1236 OE2 GLU A 77 -9.713 16.209 -3.437 1.00 0.00 O ATOM 0 H GLU A 77 -6.188 11.924 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 77 -7.931 12.041 -2.055 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.361 12.833 -4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -9.960 13.130 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.044 14.573 -2.507 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.322 14.200 -4.060 1.00 0.00 H new ATOM 1243 N MET A 78 -8.545 9.498 -2.490 1.00 0.00 N ATOM 1244 CA MET A 78 -9.281 8.248 -2.348 1.00 0.00 C ATOM 1245 C MET A 78 -10.238 8.327 -1.171 1.00 0.00 C ATOM 1246 O MET A 78 -10.170 9.256 -0.357 1.00 0.00 O ATOM 1247 CB MET A 78 -8.330 7.058 -2.180 1.00 0.00 C ATOM 1248 CG MET A 78 -7.285 7.253 -1.099 1.00 0.00 C ATOM 1249 SD MET A 78 -6.314 5.766 -0.773 1.00 0.00 S ATOM 1250 CE MET A 78 -5.838 5.271 -2.427 1.00 0.00 C ATOM 0 H MET A 78 -7.584 9.466 -2.150 1.00 0.00 H new ATOM 0 HA MET A 78 -9.856 8.094 -3.261 1.00 0.00 H new ATOM 0 HB2 MET A 78 -8.915 6.168 -1.949 1.00 0.00 H new ATOM 0 HB3 MET A 78 -7.827 6.871 -3.129 1.00 0.00 H new ATOM 0 HG2 MET A 78 -6.614 8.060 -1.393 1.00 0.00 H new ATOM 0 HG3 MET A 78 -7.778 7.567 -0.179 1.00 0.00 H new ATOM 0 HE1 MET A 78 -4.790 4.971 -2.430 1.00 0.00 H new ATOM 0 HE2 MET A 78 -6.456 4.432 -2.748 1.00 0.00 H new ATOM 0 HE3 MET A 78 -5.978 6.108 -3.112 1.00 0.00 H new ATOM 1260 N GLU A 79 -11.120 7.356 -1.067 1.00 0.00 N ATOM 1261 CA GLU A 79 -12.110 7.335 -0.005 1.00 0.00 C ATOM 1262 C GLU A 79 -11.548 6.640 1.220 1.00 0.00 C ATOM 1263 O GLU A 79 -10.524 5.956 1.148 1.00 0.00 O ATOM 1264 CB GLU A 79 -13.365 6.597 -0.471 1.00 0.00 C ATOM 1265 CG GLU A 79 -13.928 7.098 -1.788 1.00 0.00 C ATOM 1266 CD GLU A 79 -14.385 8.536 -1.721 1.00 0.00 C ATOM 1267 OE1 GLU A 79 -15.485 8.791 -1.186 1.00 0.00 O ATOM 1268 OE2 GLU A 79 -13.653 9.422 -2.211 1.00 0.00 O ATOM 0 H GLU A 79 -11.174 6.565 -1.708 1.00 0.00 H new ATOM 0 HA GLU A 79 -12.367 8.364 0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 79 -13.134 5.536 -0.567 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -14.133 6.688 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -13.169 6.999 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 79 -14.768 6.468 -2.082 1.00 0.00 H new ATOM 1275 N ASP A 80 -12.203 6.808 2.354 1.00 0.00 N ATOM 1276 CA ASP A 80 -11.770 6.131 3.554 1.00 0.00 C ATOM 1277 C ASP A 80 -12.324 4.727 3.572 1.00 0.00 C ATOM 1278 O ASP A 80 -13.451 4.482 3.130 1.00 0.00 O ATOM 1279 CB ASP A 80 -12.164 6.888 4.836 1.00 0.00 C ATOM 1280 CG ASP A 80 -13.659 6.969 5.061 1.00 0.00 C ATOM 1281 OD1 ASP A 80 -14.321 7.786 4.392 1.00 0.00 O ATOM 1282 OD2 ASP A 80 -14.175 6.239 5.931 1.00 0.00 O ATOM 0 H ASP A 80 -13.026 7.400 2.466 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.681 6.095 3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -11.703 6.397 5.693 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -11.757 7.898 4.790 1.00 0.00 H new ATOM 1287 N GLU A 81 -11.505 3.802 4.041 1.00 0.00 N ATOM 1288 CA GLU A 81 -11.838 2.381 4.128 1.00 0.00 C ATOM 1289 C GLU A 81 -11.821 1.740 2.747 1.00 0.00 C ATOM 1290 O GLU A 81 -12.317 0.623 2.553 1.00 0.00 O ATOM 1291 CB GLU A 81 -13.185 2.147 4.824 1.00 0.00 C ATOM 1292 CG GLU A 81 -13.291 2.802 6.191 1.00 0.00 C ATOM 1293 CD GLU A 81 -14.517 2.358 6.946 1.00 0.00 C ATOM 1294 OE1 GLU A 81 -15.641 2.603 6.467 1.00 0.00 O ATOM 1295 OE2 GLU A 81 -14.364 1.765 8.028 1.00 0.00 O ATOM 0 H GLU A 81 -10.568 4.017 4.381 1.00 0.00 H new ATOM 0 HA GLU A 81 -11.073 1.904 4.742 1.00 0.00 H new ATOM 0 HB2 GLU A 81 -13.984 2.527 4.187 1.00 0.00 H new ATOM 0 HB3 GLU A 81 -13.346 1.074 4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 81 -12.402 2.564 6.775 1.00 0.00 H new ATOM 0 HG3 GLU A 81 -13.314 3.885 6.071 1.00 0.00 H new ATOM 1302 N ASP A 82 -11.238 2.449 1.777 1.00 0.00 N ATOM 1303 CA ASP A 82 -11.122 1.943 0.416 1.00 0.00 C ATOM 1304 C ASP A 82 -10.142 0.776 0.364 1.00 0.00 C ATOM 1305 O ASP A 82 -9.496 0.447 1.359 1.00 0.00 O ATOM 1306 CB ASP A 82 -10.666 3.044 -0.540 1.00 0.00 C ATOM 1307 CG ASP A 82 -11.405 2.988 -1.864 1.00 0.00 C ATOM 1308 OD1 ASP A 82 -11.462 1.895 -2.478 1.00 0.00 O ATOM 1309 OD2 ASP A 82 -11.937 4.031 -2.297 1.00 0.00 O ATOM 0 H ASP A 82 -10.839 3.378 1.914 1.00 0.00 H new ATOM 0 HA ASP A 82 -12.107 1.597 0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -10.827 4.017 -0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.595 2.949 -0.718 1.00 0.00 H new ATOM 1314 N THR A 83 -10.008 0.161 -0.791 1.00 0.00 N ATOM 1315 CA THR A 83 -9.154 -0.999 -0.923 1.00 0.00 C ATOM 1316 C THR A 83 -8.261 -0.892 -2.167 1.00 0.00 C ATOM 1317 O THR A 83 -8.631 -0.282 -3.167 1.00 0.00 O ATOM 1318 CB THR A 83 -10.000 -2.289 -1.006 1.00 0.00 C ATOM 1319 OG1 THR A 83 -11.163 -2.157 -0.177 1.00 0.00 O ATOM 1320 CG2 THR A 83 -9.197 -3.488 -0.533 1.00 0.00 C ATOM 0 H THR A 83 -10.478 0.444 -1.651 1.00 0.00 H new ATOM 0 HA THR A 83 -8.518 -1.041 -0.039 1.00 0.00 H new ATOM 0 HB THR A 83 -10.293 -2.440 -2.045 1.00 0.00 H new ATOM 0 HG1 THR A 83 -11.699 -2.976 -0.233 1.00 0.00 H new ATOM 0 HG21 THR A 83 -9.811 -4.386 -0.599 1.00 0.00 H new ATOM 0 HG22 THR A 83 -8.314 -3.605 -1.161 1.00 0.00 H new ATOM 0 HG23 THR A 83 -8.889 -3.335 0.501 1.00 0.00 H new ATOM 1328 N ILE A 84 -7.090 -1.502 -2.102 1.00 0.00 N ATOM 1329 CA ILE A 84 -6.132 -1.496 -3.200 1.00 0.00 C ATOM 1330 C ILE A 84 -5.861 -2.941 -3.610 1.00 0.00 C ATOM 1331 O ILE A 84 -5.862 -3.833 -2.764 1.00 0.00 O ATOM 1332 CB ILE A 84 -4.784 -0.793 -2.800 1.00 0.00 C ATOM 1333 CG1 ILE A 84 -4.967 0.724 -2.646 1.00 0.00 C ATOM 1334 CG2 ILE A 84 -3.682 -1.082 -3.806 1.00 0.00 C ATOM 1335 CD1 ILE A 84 -5.689 1.137 -1.390 1.00 0.00 C ATOM 0 H ILE A 84 -6.773 -2.019 -1.282 1.00 0.00 H new ATOM 0 HA ILE A 84 -6.556 -0.931 -4.030 1.00 0.00 H new ATOM 0 HB ILE A 84 -4.487 -1.207 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -3.986 1.200 -2.661 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -5.517 1.101 -3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.766 -0.580 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.508 -2.157 -3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -3.981 -0.717 -4.789 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -5.775 2.223 -1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -6.685 0.693 -1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -5.130 0.794 -0.519 1.00 0.00 H new ATOM 1347 N ASP A 85 -5.654 -3.184 -4.892 1.00 0.00 N ATOM 1348 CA ASP A 85 -5.411 -4.537 -5.372 1.00 0.00 C ATOM 1349 C ASP A 85 -3.938 -4.833 -5.409 1.00 0.00 C ATOM 1350 O ASP A 85 -3.134 -4.015 -5.871 1.00 0.00 O ATOM 1351 CB ASP A 85 -5.985 -4.730 -6.757 1.00 0.00 C ATOM 1352 CG ASP A 85 -5.871 -6.154 -7.254 1.00 0.00 C ATOM 1353 OD1 ASP A 85 -6.430 -7.058 -6.608 1.00 0.00 O ATOM 1354 OD2 ASP A 85 -5.247 -6.368 -8.309 1.00 0.00 O ATOM 0 H ASP A 85 -5.649 -2.468 -5.618 1.00 0.00 H new ATOM 0 HA ASP A 85 -5.902 -5.221 -4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -7.035 -4.436 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -5.471 -4.067 -7.452 1.00 0.00 H new ATOM 1359 N VAL A 86 -3.576 -5.983 -4.917 1.00 0.00 N ATOM 1360 CA VAL A 86 -2.206 -6.411 -4.918 1.00 0.00 C ATOM 1361 C VAL A 86 -2.038 -7.699 -5.685 1.00 0.00 C ATOM 1362 O VAL A 86 -2.816 -8.646 -5.544 1.00 0.00 O ATOM 1363 CB VAL A 86 -1.643 -6.556 -3.481 1.00 0.00 C ATOM 1364 CG1 VAL A 86 -0.482 -7.546 -3.427 1.00 0.00 C ATOM 1365 CG2 VAL A 86 -1.187 -5.211 -2.979 1.00 0.00 C ATOM 0 H VAL A 86 -4.224 -6.652 -4.503 1.00 0.00 H new ATOM 0 HA VAL A 86 -1.631 -5.633 -5.420 1.00 0.00 H new ATOM 0 HB VAL A 86 -2.440 -6.941 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 86 -0.115 -7.620 -2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 86 -0.823 -8.525 -3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 86 0.322 -7.200 -4.077 1.00 0.00 H new ATOM 0 HG21 VAL A 86 -0.791 -5.315 -1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 86 -0.408 -4.823 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 86 -2.031 -4.521 -2.969 1.00 0.00 H new ATOM 1375 N PHE A 87 -1.019 -7.725 -6.498 1.00 0.00 N ATOM 1376 CA PHE A 87 -0.691 -8.877 -7.305 1.00 0.00 C ATOM 1377 C PHE A 87 0.808 -9.079 -7.296 1.00 0.00 C ATOM 1378 O PHE A 87 1.566 -8.116 -7.164 1.00 0.00 O ATOM 1379 CB PHE A 87 -1.221 -8.702 -8.733 1.00 0.00 C ATOM 1380 CG PHE A 87 -1.008 -7.323 -9.300 1.00 0.00 C ATOM 1381 CD1 PHE A 87 -1.822 -6.271 -8.913 1.00 0.00 C ATOM 1382 CD2 PHE A 87 0.002 -7.080 -10.208 1.00 0.00 C ATOM 1383 CE1 PHE A 87 -1.637 -5.010 -9.418 1.00 0.00 C ATOM 1384 CE2 PHE A 87 0.193 -5.814 -10.721 1.00 0.00 C ATOM 1385 CZ PHE A 87 -0.627 -4.776 -10.324 1.00 0.00 C ATOM 0 H PHE A 87 -0.382 -6.938 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 87 -1.168 -9.764 -6.887 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -0.734 -9.430 -9.382 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -2.287 -8.928 -8.744 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -2.615 -6.447 -8.202 1.00 0.00 H new ATOM 0 HD2 PHE A 87 0.648 -7.887 -10.520 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -2.282 -4.202 -9.106 1.00 0.00 H new ATOM 0 HE2 PHE A 87 0.984 -5.634 -11.434 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.476 -3.784 -10.723 1.00 0.00 H new ATOM 1395 N GLN A 88 1.256 -10.314 -7.413 1.00 0.00 N ATOM 1396 CA GLN A 88 2.678 -10.584 -7.357 1.00 0.00 C ATOM 1397 C GLN A 88 3.193 -11.019 -8.715 1.00 0.00 C ATOM 1398 O GLN A 88 2.884 -12.112 -9.202 1.00 0.00 O ATOM 1399 CB GLN A 88 2.983 -11.656 -6.305 1.00 0.00 C ATOM 1400 CG GLN A 88 2.005 -11.667 -5.135 1.00 0.00 C ATOM 1401 CD GLN A 88 2.559 -12.325 -3.887 1.00 0.00 C ATOM 1402 OE1 GLN A 88 3.836 -12.111 -3.611 1.00 0.00 O flip ATOM 1403 NE2 GLN A 88 1.822 -12.972 -3.141 1.00 0.00 N flip ATOM 0 H GLN A 88 0.665 -11.135 -7.546 1.00 0.00 H new ATOM 0 HA GLN A 88 3.188 -9.664 -7.072 1.00 0.00 H new ATOM 0 HB2 GLN A 88 2.973 -12.635 -6.784 1.00 0.00 H new ATOM 0 HB3 GLN A 88 3.991 -11.499 -5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 88 1.722 -10.641 -4.899 1.00 0.00 H new ATOM 0 HG3 GLN A 88 1.096 -12.187 -5.437 1.00 0.00 H new ATOM 0 HE21 GLN A 88 0.843 -13.115 -3.389 1.00 0.00 H new ATOM 0 HE22 GLN A 88 2.191 -13.365 -2.275 1.00 0.00 H new