USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=20 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= -0.265 F(o=-1.7,f=0.23) USER MOD Set 1.2: A 70 THR OG1 : rot -6:sc= 0.495 USER MOD Set 2.1: A 35 LYS NZ :NH3+ -166:sc= 0.87 (180deg=-0.0337) USER MOD Set 2.2: A 38 THR OG1 : rot -80:sc= -0.881! USER MOD Single : A 17 HIS : no HE2:sc= -1.69 K(o=-1.7,f=-2.5!) USER MOD Single : A 19 ASN : amide:sc= -0.948 K(o=-0.95,f=-3.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.6 K(o=-0.6,f=-1.6) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.139 USER MOD Single : A 44 MET CE :methyl -179:sc= -0.307 (180deg=-0.309) USER MOD Single : A 45 LYS NZ :NH3+ 163:sc= -0.0375 (180deg=-0.289) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.183 USER MOD Single : A 48 CYS SG : rot 75:sc= 1.11 USER MOD Single : A 51 GLN :FLIP amide:sc= 0 F(o=-2.8,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 MET CE :methyl -110:sc= -1.62 (180deg=-1.97) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.0311 F(o=-0.71,f=-0.031) USER MOD Single : A 65 GLN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 75 GLN :FLIP amide:sc= -0.171 F(o=-1.6,f=-0.17) USER MOD Single : A 78 MET CE :methyl -114:sc= -2.32! (180deg=-3.19!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 242 N HIS A 17 -6.354 11.343 9.658 1.00 0.00 N ATOM 243 CA HIS A 17 -5.958 10.333 8.714 1.00 0.00 C ATOM 244 C HIS A 17 -7.129 9.417 8.436 1.00 0.00 C ATOM 245 O HIS A 17 -8.172 9.530 9.075 1.00 0.00 O ATOM 246 CB HIS A 17 -4.774 9.529 9.273 1.00 0.00 C ATOM 247 CG HIS A 17 -5.112 8.688 10.466 1.00 0.00 C ATOM 248 ND1 HIS A 17 -5.157 9.174 11.753 1.00 0.00 N ATOM 249 CD2 HIS A 17 -5.461 7.396 10.545 1.00 0.00 C ATOM 250 CE1 HIS A 17 -5.532 8.212 12.568 1.00 0.00 C ATOM 251 NE2 HIS A 17 -5.729 7.118 11.860 1.00 0.00 N ATOM 0 HA HIS A 17 -5.648 10.808 7.783 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.384 8.884 8.486 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -3.976 10.220 9.544 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -4.935 10.130 12.031 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -5.520 6.700 9.721 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.657 8.303 13.637 1.00 0.00 H new ATOM 260 N ILE A 18 -6.963 8.496 7.509 1.00 0.00 N ATOM 261 CA ILE A 18 -8.032 7.584 7.166 1.00 0.00 C ATOM 262 C ILE A 18 -7.556 6.150 7.169 1.00 0.00 C ATOM 263 O ILE A 18 -6.363 5.873 7.264 1.00 0.00 O ATOM 264 CB ILE A 18 -8.668 7.906 5.802 1.00 0.00 C ATOM 265 CG1 ILE A 18 -7.612 7.900 4.676 1.00 0.00 C ATOM 266 CG2 ILE A 18 -9.380 9.243 5.873 1.00 0.00 C ATOM 267 CD1 ILE A 18 -8.204 7.863 3.280 1.00 0.00 C ATOM 0 H ILE A 18 -6.101 8.360 6.982 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.794 7.714 7.935 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.396 7.130 5.566 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.987 8.788 4.772 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.960 7.036 4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.829 9.468 4.906 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.159 9.200 6.634 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.664 10.023 6.131 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.400 7.861 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.805 6.961 3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.833 8.740 3.128 1.00 0.00 H new ATOM 279 N ASN A 19 -8.490 5.240 7.090 1.00 0.00 N ATOM 280 CA ASN A 19 -8.176 3.832 7.078 1.00 0.00 C ATOM 281 C ASN A 19 -8.176 3.328 5.654 1.00 0.00 C ATOM 282 O ASN A 19 -8.989 3.743 4.848 1.00 0.00 O ATOM 283 CB ASN A 19 -9.196 3.046 7.908 1.00 0.00 C ATOM 284 CG ASN A 19 -9.402 3.632 9.291 1.00 0.00 C ATOM 285 OD1 ASN A 19 -8.685 3.307 10.235 1.00 0.00 O ATOM 286 ND2 ASN A 19 -10.392 4.495 9.419 1.00 0.00 N ATOM 0 H ASN A 19 -9.486 5.450 7.032 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.189 3.688 7.517 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.150 3.027 7.381 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.863 2.012 8.002 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.585 4.919 10.327 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.964 4.738 8.610 1.00 0.00 H new ATOM 293 N LEU A 20 -7.249 2.471 5.337 1.00 0.00 N ATOM 294 CA LEU A 20 -7.167 1.874 4.016 1.00 0.00 C ATOM 295 C LEU A 20 -7.069 0.372 4.134 1.00 0.00 C ATOM 296 O LEU A 20 -6.794 -0.167 5.212 1.00 0.00 O ATOM 297 CB LEU A 20 -5.955 2.410 3.241 1.00 0.00 C ATOM 298 CG LEU A 20 -6.228 3.544 2.244 1.00 0.00 C ATOM 299 CD1 LEU A 20 -7.325 3.157 1.266 1.00 0.00 C ATOM 300 CD2 LEU A 20 -6.582 4.828 2.962 1.00 0.00 C ATOM 0 H LEU A 20 -6.523 2.159 5.982 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.071 2.140 3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.216 2.760 3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.502 1.580 2.698 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.312 3.715 1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.499 3.978 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.021 2.270 0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.243 2.945 1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.770 5.614 2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.476 4.673 3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.755 5.124 3.608 1.00 0.00 H new ATOM 312 N LYS A 21 -7.306 -0.313 3.043 1.00 0.00 N ATOM 313 CA LYS A 21 -7.212 -1.750 3.007 1.00 0.00 C ATOM 314 C LYS A 21 -6.437 -2.186 1.791 1.00 0.00 C ATOM 315 O LYS A 21 -6.486 -1.545 0.749 1.00 0.00 O ATOM 316 CB LYS A 21 -8.602 -2.371 2.967 1.00 0.00 C ATOM 317 CG LYS A 21 -9.414 -2.125 4.216 1.00 0.00 C ATOM 318 CD LYS A 21 -10.867 -2.563 4.049 1.00 0.00 C ATOM 319 CE LYS A 21 -10.986 -4.063 3.810 1.00 0.00 C ATOM 320 NZ LYS A 21 -12.400 -4.514 3.793 1.00 0.00 N ATOM 0 H LYS A 21 -7.570 0.111 2.154 1.00 0.00 H new ATOM 0 HA LYS A 21 -6.696 -2.084 3.907 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.143 -1.973 2.109 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.506 -3.446 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.967 -2.664 5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.381 -1.065 4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.432 -2.292 4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.314 -2.026 3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.513 -4.317 2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.444 -4.598 4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.435 -5.540 3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.845 -4.295 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.912 -4.023 3.032 1.00 0.00 H new ATOM 334 N VAL A 22 -5.718 -3.264 1.918 1.00 0.00 N ATOM 335 CA VAL A 22 -4.980 -3.817 0.798 1.00 0.00 C ATOM 336 C VAL A 22 -5.367 -5.264 0.591 1.00 0.00 C ATOM 337 O VAL A 22 -5.154 -6.110 1.465 1.00 0.00 O ATOM 338 CB VAL A 22 -3.446 -3.723 0.980 1.00 0.00 C ATOM 339 CG1 VAL A 22 -2.747 -4.460 -0.136 1.00 0.00 C ATOM 340 CG2 VAL A 22 -2.991 -2.278 0.995 1.00 0.00 C ATOM 0 H VAL A 22 -5.621 -3.787 2.788 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.243 -3.220 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.189 -4.180 1.936 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.668 -4.388 0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.046 -5.508 -0.123 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.022 -4.017 -1.093 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.909 -2.238 1.124 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.262 -1.802 0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.474 -1.753 1.819 1.00 0.00 H new ATOM 350 N ALA A 23 -5.953 -5.544 -0.548 1.00 0.00 N ATOM 351 CA ALA A 23 -6.368 -6.883 -0.883 1.00 0.00 C ATOM 352 C ALA A 23 -5.272 -7.580 -1.643 1.00 0.00 C ATOM 353 O ALA A 23 -4.826 -7.109 -2.688 1.00 0.00 O ATOM 354 CB ALA A 23 -7.652 -6.862 -1.695 1.00 0.00 C ATOM 0 H ALA A 23 -6.155 -4.850 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.563 -7.431 0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.946 -7.883 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.442 -6.384 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.490 -6.303 -2.617 1.00 0.00 H new ATOM 360 N GLY A 24 -4.835 -8.692 -1.125 1.00 0.00 N ATOM 361 CA GLY A 24 -3.792 -9.423 -1.761 1.00 0.00 C ATOM 362 C GLY A 24 -4.344 -10.335 -2.819 1.00 0.00 C ATOM 363 O GLY A 24 -5.529 -10.679 -2.794 1.00 0.00 O ATOM 0 H GLY A 24 -5.189 -9.107 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.078 -8.731 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.248 -10.008 -1.019 1.00 0.00 H new ATOM 367 N GLN A 25 -3.504 -10.756 -3.741 1.00 0.00 N ATOM 368 CA GLN A 25 -3.930 -11.644 -4.818 1.00 0.00 C ATOM 369 C GLN A 25 -4.377 -13.007 -4.288 1.00 0.00 C ATOM 370 O GLN A 25 -5.015 -13.783 -4.992 1.00 0.00 O ATOM 371 CB GLN A 25 -2.837 -11.796 -5.889 1.00 0.00 C ATOM 372 CG GLN A 25 -1.397 -11.868 -5.364 1.00 0.00 C ATOM 373 CD GLN A 25 -1.202 -12.876 -4.253 1.00 0.00 C ATOM 374 OE1 GLN A 25 -1.222 -12.526 -3.072 1.00 0.00 O ATOM 375 NE2 GLN A 25 -1.086 -14.128 -4.616 1.00 0.00 N ATOM 0 H GLN A 25 -2.517 -10.500 -3.772 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.795 -11.179 -5.291 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.040 -12.700 -6.464 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.911 -10.956 -6.579 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.731 -12.118 -6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.102 -10.883 -5.004 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.074 -14.373 -5.606 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.008 -14.859 -3.909 1.00 0.00 H new ATOM 384 N ASP A 26 -4.033 -13.295 -3.044 1.00 0.00 N ATOM 385 CA ASP A 26 -4.430 -14.539 -2.406 1.00 0.00 C ATOM 386 C ASP A 26 -5.880 -14.445 -1.933 1.00 0.00 C ATOM 387 O ASP A 26 -6.527 -15.450 -1.633 1.00 0.00 O ATOM 388 CB ASP A 26 -3.507 -14.854 -1.228 1.00 0.00 C ATOM 389 CG ASP A 26 -3.709 -16.256 -0.695 1.00 0.00 C ATOM 390 OD1 ASP A 26 -3.180 -17.207 -1.306 1.00 0.00 O ATOM 391 OD2 ASP A 26 -4.399 -16.416 0.326 1.00 0.00 O ATOM 0 H ASP A 26 -3.476 -12.679 -2.452 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.348 -15.347 -3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.470 -14.733 -1.540 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.685 -14.135 -0.428 1.00 0.00 H new ATOM 396 N GLY A 27 -6.404 -13.226 -1.904 1.00 0.00 N ATOM 397 CA GLY A 27 -7.782 -13.013 -1.472 1.00 0.00 C ATOM 398 C GLY A 27 -7.902 -12.489 -0.047 1.00 0.00 C ATOM 399 O GLY A 27 -9.002 -12.360 0.488 1.00 0.00 O ATOM 0 H GLY A 27 -5.904 -12.378 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.261 -12.308 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.328 -13.953 -1.551 1.00 0.00 H new ATOM 403 N SER A 28 -6.779 -12.188 0.573 1.00 0.00 N ATOM 404 CA SER A 28 -6.774 -11.691 1.928 1.00 0.00 C ATOM 405 C SER A 28 -6.717 -10.191 1.906 1.00 0.00 C ATOM 406 O SER A 28 -6.377 -9.595 0.890 1.00 0.00 O ATOM 407 CB SER A 28 -5.582 -12.255 2.703 1.00 0.00 C ATOM 408 OG SER A 28 -5.674 -11.949 4.085 1.00 0.00 O ATOM 0 H SER A 28 -5.854 -12.281 0.154 1.00 0.00 H new ATOM 0 HA SER A 28 -7.687 -12.012 2.429 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.538 -13.336 2.570 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.656 -11.846 2.299 1.00 0.00 H new ATOM 0 HG SER A 28 -4.900 -12.323 4.555 1.00 0.00 H new ATOM 414 N VAL A 29 -7.048 -9.567 2.999 1.00 0.00 N ATOM 415 CA VAL A 29 -7.025 -8.136 3.045 1.00 0.00 C ATOM 416 C VAL A 29 -6.574 -7.632 4.415 1.00 0.00 C ATOM 417 O VAL A 29 -6.975 -8.156 5.459 1.00 0.00 O ATOM 418 CB VAL A 29 -8.406 -7.527 2.670 1.00 0.00 C ATOM 419 CG1 VAL A 29 -9.435 -7.755 3.770 1.00 0.00 C ATOM 420 CG2 VAL A 29 -8.283 -6.048 2.346 1.00 0.00 C ATOM 0 H VAL A 29 -7.335 -10.024 3.865 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.299 -7.805 2.302 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.756 -8.043 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.388 -7.316 3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.563 -8.825 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.091 -7.287 4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -9.264 -5.649 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.893 -5.517 3.214 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.604 -5.915 1.504 1.00 0.00 H new ATOM 430 N VAL A 30 -5.721 -6.637 4.411 1.00 0.00 N ATOM 431 CA VAL A 30 -5.239 -6.032 5.635 1.00 0.00 C ATOM 432 C VAL A 30 -5.858 -4.654 5.811 1.00 0.00 C ATOM 433 O VAL A 30 -5.982 -3.896 4.847 1.00 0.00 O ATOM 434 CB VAL A 30 -3.697 -5.905 5.627 1.00 0.00 C ATOM 435 CG1 VAL A 30 -3.200 -5.164 6.862 1.00 0.00 C ATOM 436 CG2 VAL A 30 -3.058 -7.274 5.543 1.00 0.00 C ATOM 0 H VAL A 30 -5.340 -6.222 3.561 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.529 -6.676 6.465 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.410 -5.327 4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.113 -5.090 6.829 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.631 -4.163 6.884 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.500 -5.708 7.758 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.973 -7.169 5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.361 -7.870 6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.379 -7.770 4.627 1.00 0.00 H new ATOM 446 N GLN A 31 -6.261 -4.331 7.029 1.00 0.00 N ATOM 447 CA GLN A 31 -6.842 -3.042 7.324 1.00 0.00 C ATOM 448 C GLN A 31 -5.870 -2.236 8.168 1.00 0.00 C ATOM 449 O GLN A 31 -5.371 -2.707 9.198 1.00 0.00 O ATOM 450 CB GLN A 31 -8.158 -3.226 8.045 1.00 0.00 C ATOM 451 CG GLN A 31 -9.006 -4.319 7.427 1.00 0.00 C ATOM 452 CD GLN A 31 -10.386 -4.393 8.000 1.00 0.00 C ATOM 453 OE1 GLN A 31 -11.295 -3.668 7.407 1.00 0.00 O flip ATOM 454 NE2 GLN A 31 -10.634 -5.106 8.972 1.00 0.00 N flip ATOM 0 H GLN A 31 -6.193 -4.955 7.833 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.034 -2.501 6.397 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.966 -3.466 9.091 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.712 -2.287 8.030 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.075 -4.152 6.352 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.509 -5.279 7.569 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.891 -5.656 9.404 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.582 -5.147 9.346 1.00 0.00 H new ATOM 463 N PHE A 32 -5.597 -1.037 7.736 1.00 0.00 N ATOM 464 CA PHE A 32 -4.597 -0.196 8.370 1.00 0.00 C ATOM 465 C PHE A 32 -4.959 1.266 8.271 1.00 0.00 C ATOM 466 O PHE A 32 -5.865 1.649 7.540 1.00 0.00 O ATOM 467 CB PHE A 32 -3.225 -0.437 7.738 1.00 0.00 C ATOM 468 CG PHE A 32 -3.220 -0.252 6.247 1.00 0.00 C ATOM 469 CD1 PHE A 32 -3.788 -1.208 5.419 1.00 0.00 C ATOM 470 CD2 PHE A 32 -2.671 0.878 5.676 1.00 0.00 C ATOM 471 CE1 PHE A 32 -3.808 -1.041 4.061 1.00 0.00 C ATOM 472 CE2 PHE A 32 -2.688 1.053 4.315 1.00 0.00 C ATOM 473 CZ PHE A 32 -3.259 0.092 3.503 1.00 0.00 C ATOM 0 H PHE A 32 -6.057 -0.606 6.934 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.561 -0.464 9.426 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.501 0.245 8.185 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.896 -1.449 7.973 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.221 -2.098 5.852 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.224 1.632 6.306 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.253 -1.795 3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.255 1.941 3.879 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.275 0.229 2.432 1.00 0.00 H new ATOM 483 N LYS A 33 -4.250 2.079 9.011 1.00 0.00 N ATOM 484 CA LYS A 33 -4.503 3.499 9.036 1.00 0.00 C ATOM 485 C LYS A 33 -3.349 4.260 8.401 1.00 0.00 C ATOM 486 O LYS A 33 -2.183 3.961 8.652 1.00 0.00 O ATOM 487 CB LYS A 33 -4.710 3.952 10.469 1.00 0.00 C ATOM 488 CG LYS A 33 -5.615 3.025 11.258 1.00 0.00 C ATOM 489 CD LYS A 33 -5.941 3.588 12.632 1.00 0.00 C ATOM 490 CE LYS A 33 -4.678 3.830 13.449 1.00 0.00 C ATOM 491 NZ LYS A 33 -4.988 4.264 14.831 1.00 0.00 N ATOM 0 H LYS A 33 -3.483 1.778 9.612 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.404 3.709 8.460 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.743 4.017 10.967 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.137 4.955 10.469 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.539 2.861 10.704 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.133 2.054 11.368 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.490 4.523 12.522 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.593 2.896 13.165 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.085 2.916 13.480 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.068 4.589 12.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.102 4.418 15.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.532 5.150 14.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.548 3.529 15.308 1.00 0.00 H new ATOM 505 N ILE A 34 -3.668 5.229 7.566 1.00 0.00 N ATOM 506 CA ILE A 34 -2.659 6.032 6.903 1.00 0.00 C ATOM 507 C ILE A 34 -3.145 7.478 6.757 1.00 0.00 C ATOM 508 O ILE A 34 -4.339 7.736 6.566 1.00 0.00 O ATOM 509 CB ILE A 34 -2.281 5.437 5.512 1.00 0.00 C ATOM 510 CG1 ILE A 34 -1.173 6.260 4.845 1.00 0.00 C ATOM 511 CG2 ILE A 34 -3.504 5.355 4.611 1.00 0.00 C ATOM 512 CD1 ILE A 34 -0.614 5.635 3.582 1.00 0.00 C ATOM 0 H ILE A 34 -4.627 5.481 7.329 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.761 6.022 7.521 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.903 4.427 5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.563 7.249 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.361 6.402 5.558 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.218 4.937 3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.255 4.716 5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.917 6.353 4.466 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.164 6.278 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.191 4.658 3.816 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.413 5.519 2.849 1.00 0.00 H new ATOM 524 N LYS A 35 -2.237 8.430 6.880 1.00 0.00 N ATOM 525 CA LYS A 35 -2.597 9.834 6.789 1.00 0.00 C ATOM 526 C LYS A 35 -2.692 10.270 5.350 1.00 0.00 C ATOM 527 O LYS A 35 -2.087 9.671 4.466 1.00 0.00 O ATOM 528 CB LYS A 35 -1.600 10.703 7.538 1.00 0.00 C ATOM 529 CG LYS A 35 -1.260 10.176 8.918 1.00 0.00 C ATOM 530 CD LYS A 35 -0.834 11.298 9.863 1.00 0.00 C ATOM 531 CE LYS A 35 0.399 12.040 9.355 1.00 0.00 C ATOM 532 NZ LYS A 35 1.605 11.170 9.303 1.00 0.00 N ATOM 0 H LYS A 35 -1.245 8.257 7.043 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.575 9.957 7.254 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.685 10.781 6.951 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.006 11.710 7.632 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.125 9.659 9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.458 9.442 8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.657 12.003 9.982 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.625 10.882 10.849 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.197 12.436 8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.598 12.894 10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.454 11.760 9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.681 10.628 10.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.525 10.513 8.501 1.00 0.00 H new ATOM 546 N ARG A 36 -3.444 11.330 5.107 1.00 0.00 N ATOM 547 CA ARG A 36 -3.659 11.832 3.762 1.00 0.00 C ATOM 548 C ARG A 36 -2.347 12.321 3.157 1.00 0.00 C ATOM 549 O ARG A 36 -2.101 12.177 1.963 1.00 0.00 O ATOM 550 CB ARG A 36 -4.691 12.982 3.772 1.00 0.00 C ATOM 551 CG ARG A 36 -5.922 12.738 4.652 1.00 0.00 C ATOM 552 CD ARG A 36 -6.569 11.384 4.391 1.00 0.00 C ATOM 553 NE ARG A 36 -6.971 11.201 2.987 1.00 0.00 N ATOM 554 CZ ARG A 36 -8.248 11.151 2.556 1.00 0.00 C ATOM 555 NH1 ARG A 36 -9.253 11.363 3.400 1.00 0.00 N ATOM 556 NH2 ARG A 36 -8.509 10.906 1.272 1.00 0.00 N ATOM 0 H ARG A 36 -3.921 11.864 5.833 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.046 11.015 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.196 13.892 4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.023 13.161 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.633 12.802 5.701 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.653 13.526 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.871 10.594 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.445 11.276 5.031 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.232 11.105 2.291 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.061 11.565 4.381 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.216 11.324 3.066 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.743 10.756 0.615 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.475 10.868 0.946 1.00 0.00 H new ATOM 570 N HIS A 37 -1.489 12.883 3.999 1.00 0.00 N ATOM 571 CA HIS A 37 -0.200 13.408 3.550 1.00 0.00 C ATOM 572 C HIS A 37 0.906 12.373 3.740 1.00 0.00 C ATOM 573 O HIS A 37 2.088 12.654 3.533 1.00 0.00 O ATOM 574 CB HIS A 37 0.152 14.690 4.314 1.00 0.00 C ATOM 575 CG HIS A 37 -0.870 15.781 4.181 1.00 0.00 C ATOM 576 ND1 HIS A 37 -1.168 16.657 5.197 1.00 0.00 N ATOM 577 CD2 HIS A 37 -1.664 16.132 3.142 1.00 0.00 C ATOM 578 CE1 HIS A 37 -2.103 17.497 4.791 1.00 0.00 C ATOM 579 NE2 HIS A 37 -2.420 17.201 3.549 1.00 0.00 N ATOM 0 H HIS A 37 -1.660 12.988 4.999 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.283 13.638 2.488 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.276 14.449 5.370 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.113 15.061 3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.696 15.658 2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.535 18.293 5.380 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -3.114 17.687 2.982 1.00 0.00 H new ATOM 588 N THR A 38 0.522 11.179 4.127 1.00 0.00 N ATOM 589 CA THR A 38 1.465 10.114 4.356 1.00 0.00 C ATOM 590 C THR A 38 1.660 9.273 3.095 1.00 0.00 C ATOM 591 O THR A 38 0.695 8.848 2.464 1.00 0.00 O ATOM 592 CB THR A 38 1.030 9.227 5.546 1.00 0.00 C ATOM 593 OG1 THR A 38 1.255 9.933 6.769 1.00 0.00 O ATOM 594 CG2 THR A 38 1.803 7.918 5.566 1.00 0.00 C ATOM 0 H THR A 38 -0.451 10.921 4.291 1.00 0.00 H new ATOM 0 HA THR A 38 2.422 10.570 4.610 1.00 0.00 H new ATOM 0 HB THR A 38 -0.030 8.996 5.435 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.202 9.870 7.014 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.476 7.315 6.413 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.619 7.373 4.640 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.869 8.126 5.659 1.00 0.00 H new ATOM 602 N PRO A 39 2.924 9.051 2.711 1.00 0.00 N ATOM 603 CA PRO A 39 3.274 8.300 1.502 1.00 0.00 C ATOM 604 C PRO A 39 2.926 6.812 1.583 1.00 0.00 C ATOM 605 O PRO A 39 2.987 6.187 2.650 1.00 0.00 O ATOM 606 CB PRO A 39 4.787 8.475 1.401 1.00 0.00 C ATOM 607 CG PRO A 39 5.231 8.753 2.793 1.00 0.00 C ATOM 608 CD PRO A 39 4.123 9.524 3.430 1.00 0.00 C ATOM 0 HA PRO A 39 2.717 8.667 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 39 5.263 7.578 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 39 5.047 9.295 0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.423 7.826 3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 39 6.159 9.325 2.800 1.00 0.00 H new ATOM 0 HD2 PRO A 39 4.056 9.323 4.499 1.00 0.00 H new ATOM 0 HD3 PRO A 39 4.263 10.599 3.315 1.00 0.00 H new ATOM 616 N LEU A 40 2.571 6.249 0.435 1.00 0.00 N ATOM 617 CA LEU A 40 2.245 4.842 0.280 1.00 0.00 C ATOM 618 C LEU A 40 3.409 3.920 0.623 1.00 0.00 C ATOM 619 O LEU A 40 3.236 2.712 0.721 1.00 0.00 O ATOM 620 CB LEU A 40 1.785 4.591 -1.149 1.00 0.00 C ATOM 621 CG LEU A 40 0.292 4.773 -1.412 1.00 0.00 C ATOM 622 CD1 LEU A 40 -0.249 6.039 -0.779 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.014 4.764 -2.896 1.00 0.00 C ATOM 0 H LEU A 40 2.501 6.775 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 40 1.447 4.611 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.335 5.261 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.061 3.573 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.224 3.933 -0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.314 6.126 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.097 6.000 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.275 6.903 -1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.055 4.895 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.560 5.578 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.336 3.813 -3.321 1.00 0.00 H new ATOM 635 N SER A 41 4.598 4.477 0.764 1.00 0.00 N ATOM 636 CA SER A 41 5.773 3.702 1.119 1.00 0.00 C ATOM 637 C SER A 41 5.528 2.898 2.400 1.00 0.00 C ATOM 638 O SER A 41 5.912 1.723 2.501 1.00 0.00 O ATOM 639 CB SER A 41 6.978 4.629 1.279 1.00 0.00 C ATOM 640 OG SER A 41 6.622 5.802 1.996 1.00 0.00 O ATOM 0 H SER A 41 4.776 5.473 0.637 1.00 0.00 H new ATOM 0 HA SER A 41 5.981 2.993 0.317 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.778 4.106 1.803 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.366 4.901 0.297 1.00 0.00 H new ATOM 0 HG SER A 41 7.408 6.380 2.088 1.00 0.00 H new ATOM 672 N LEU A 43 2.500 2.208 3.475 1.00 0.00 N ATOM 673 CA LEU A 43 1.369 1.353 3.119 1.00 0.00 C ATOM 674 C LEU A 43 1.871 0.040 2.533 1.00 0.00 C ATOM 675 O LEU A 43 1.488 -1.048 2.976 1.00 0.00 O ATOM 676 CB LEU A 43 0.446 2.095 2.115 1.00 0.00 C ATOM 677 CG LEU A 43 -0.755 1.308 1.551 1.00 0.00 C ATOM 678 CD1 LEU A 43 -1.835 2.263 1.088 1.00 0.00 C ATOM 679 CD2 LEU A 43 -0.335 0.429 0.384 1.00 0.00 C ATOM 0 HA LEU A 43 0.791 1.125 4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.064 2.990 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.057 2.427 1.276 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.140 0.674 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.677 1.696 0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.170 2.869 1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.437 2.912 0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.202 -0.114 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.077 1.051 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.421 -0.282 0.718 1.00 0.00 H new ATOM 691 N MET A 44 2.741 0.152 1.537 1.00 0.00 N ATOM 692 CA MET A 44 3.325 -1.003 0.883 1.00 0.00 C ATOM 693 C MET A 44 4.070 -1.862 1.878 1.00 0.00 C ATOM 694 O MET A 44 3.969 -3.090 1.864 1.00 0.00 O ATOM 695 CB MET A 44 4.277 -0.557 -0.230 1.00 0.00 C ATOM 696 CG MET A 44 3.606 -0.302 -1.565 1.00 0.00 C ATOM 697 SD MET A 44 4.647 0.617 -2.701 1.00 0.00 S ATOM 698 CE MET A 44 3.526 0.814 -4.072 1.00 0.00 C ATOM 0 H MET A 44 3.059 1.046 1.163 1.00 0.00 H new ATOM 0 HA MET A 44 2.517 -1.592 0.449 1.00 0.00 H new ATOM 0 HB2 MET A 44 4.785 0.354 0.087 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.044 -1.320 -0.363 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.335 -1.255 -2.018 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.680 0.249 -1.402 1.00 0.00 H new ATOM 0 HE1 MET A 44 4.026 1.353 -4.877 1.00 0.00 H new ATOM 0 HE2 MET A 44 3.215 -0.167 -4.431 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.650 1.377 -3.748 1.00 0.00 H new ATOM 708 N LYS A 45 4.816 -1.217 2.761 1.00 0.00 N ATOM 709 CA LYS A 45 5.579 -1.931 3.756 1.00 0.00 C ATOM 710 C LYS A 45 4.662 -2.609 4.764 1.00 0.00 C ATOM 711 O LYS A 45 4.864 -3.763 5.110 1.00 0.00 O ATOM 712 CB LYS A 45 6.564 -0.993 4.467 1.00 0.00 C ATOM 713 CG LYS A 45 7.383 -1.673 5.559 1.00 0.00 C ATOM 714 CD LYS A 45 8.240 -2.803 5.007 1.00 0.00 C ATOM 715 CE LYS A 45 9.450 -2.277 4.248 1.00 0.00 C ATOM 716 NZ LYS A 45 10.416 -1.601 5.153 1.00 0.00 N ATOM 0 H LYS A 45 4.905 -0.202 2.804 1.00 0.00 H new ATOM 0 HA LYS A 45 6.152 -2.705 3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.243 -0.567 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.009 -0.163 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.023 -0.936 6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.713 -2.066 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.574 -3.440 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.638 -3.425 4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.946 -3.102 3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.121 -1.578 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.336 -1.514 4.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.060 -0.654 5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.528 -2.162 6.022 1.00 0.00 H new ATOM 730 N ALA A 46 3.631 -1.900 5.209 1.00 0.00 N ATOM 731 CA ALA A 46 2.704 -2.431 6.200 1.00 0.00 C ATOM 732 C ALA A 46 2.088 -3.737 5.729 1.00 0.00 C ATOM 733 O ALA A 46 2.093 -4.734 6.450 1.00 0.00 O ATOM 734 CB ALA A 46 1.620 -1.420 6.519 1.00 0.00 C ATOM 0 H ALA A 46 3.416 -0.953 4.898 1.00 0.00 H new ATOM 0 HA ALA A 46 3.269 -2.631 7.110 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.940 -1.838 7.261 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.075 -0.512 6.915 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.065 -1.182 5.611 1.00 0.00 H new ATOM 740 N TYR A 47 1.570 -3.743 4.508 1.00 0.00 N ATOM 741 CA TYR A 47 0.973 -4.944 3.950 1.00 0.00 C ATOM 742 C TYR A 47 2.021 -6.052 3.768 1.00 0.00 C ATOM 743 O TYR A 47 1.752 -7.239 4.025 1.00 0.00 O ATOM 744 CB TYR A 47 0.285 -4.634 2.618 1.00 0.00 C ATOM 745 CG TYR A 47 -0.077 -5.870 1.831 1.00 0.00 C ATOM 746 CD1 TYR A 47 -1.247 -6.568 2.093 1.00 0.00 C ATOM 747 CD2 TYR A 47 0.763 -6.345 0.836 1.00 0.00 C ATOM 748 CE1 TYR A 47 -1.570 -7.705 1.381 1.00 0.00 C ATOM 749 CE2 TYR A 47 0.449 -7.477 0.120 1.00 0.00 C ATOM 750 CZ TYR A 47 -0.718 -8.157 0.395 1.00 0.00 C ATOM 751 OH TYR A 47 -1.032 -9.294 -0.315 1.00 0.00 O ATOM 0 H TYR A 47 1.552 -2.932 3.889 1.00 0.00 H new ATOM 0 HA TYR A 47 0.223 -5.303 4.654 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.619 -4.056 2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.942 -4.007 2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.915 -6.216 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.680 -5.817 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.485 -8.238 1.595 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.114 -7.831 -0.654 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.328 -9.474 -0.972 1.00 0.00 H new ATOM 761 N CYS A 48 3.217 -5.664 3.341 1.00 0.00 N ATOM 762 CA CYS A 48 4.306 -6.604 3.106 1.00 0.00 C ATOM 763 C CYS A 48 4.715 -7.279 4.403 1.00 0.00 C ATOM 764 O CYS A 48 4.977 -8.480 4.443 1.00 0.00 O ATOM 765 CB CYS A 48 5.495 -5.869 2.458 1.00 0.00 C ATOM 766 SG CYS A 48 7.133 -6.510 2.870 1.00 0.00 S ATOM 0 H CYS A 48 3.459 -4.692 3.148 1.00 0.00 H new ATOM 0 HA CYS A 48 3.968 -7.383 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.373 -5.904 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.452 -4.820 2.750 1.00 0.00 H new ATOM 0 HG CYS A 48 7.337 -7.623 2.230 1.00 0.00 H new ATOM 772 N GLU A 49 4.727 -6.512 5.469 1.00 0.00 N ATOM 773 CA GLU A 49 5.092 -7.007 6.784 1.00 0.00 C ATOM 774 C GLU A 49 4.049 -7.976 7.315 1.00 0.00 C ATOM 775 O GLU A 49 4.374 -8.962 7.974 1.00 0.00 O ATOM 776 CB GLU A 49 5.240 -5.840 7.742 1.00 0.00 C ATOM 777 CG GLU A 49 6.406 -4.939 7.413 1.00 0.00 C ATOM 778 CD GLU A 49 7.731 -5.540 7.825 1.00 0.00 C ATOM 779 OE1 GLU A 49 8.002 -5.612 9.046 1.00 0.00 O ATOM 780 OE2 GLU A 49 8.508 -5.948 6.941 1.00 0.00 O ATOM 0 H GLU A 49 4.483 -5.522 5.452 1.00 0.00 H new ATOM 0 HA GLU A 49 6.039 -7.540 6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.322 -5.252 7.732 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.361 -6.224 8.755 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.417 -4.740 6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.273 -3.980 7.914 1.00 0.00 H new ATOM 787 N ARG A 50 2.789 -7.697 7.025 1.00 0.00 N ATOM 788 CA ARG A 50 1.694 -8.533 7.497 1.00 0.00 C ATOM 789 C ARG A 50 1.680 -9.870 6.802 1.00 0.00 C ATOM 790 O ARG A 50 1.531 -10.910 7.433 1.00 0.00 O ATOM 791 CB ARG A 50 0.358 -7.833 7.292 1.00 0.00 C ATOM 792 CG ARG A 50 0.231 -6.509 8.022 1.00 0.00 C ATOM 793 CD ARG A 50 0.169 -6.674 9.539 1.00 0.00 C ATOM 794 NE ARG A 50 1.381 -7.280 10.109 1.00 0.00 N ATOM 795 CZ ARG A 50 2.406 -6.591 10.626 1.00 0.00 C ATOM 796 NH1 ARG A 50 2.365 -5.264 10.682 1.00 0.00 N ATOM 797 NH2 ARG A 50 3.463 -7.235 11.099 1.00 0.00 N ATOM 0 H ARG A 50 2.497 -6.897 6.464 1.00 0.00 H new ATOM 0 HA ARG A 50 1.850 -8.703 8.562 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.210 -7.663 6.226 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.441 -8.496 7.623 1.00 0.00 H new ATOM 0 HG2 ARG A 50 1.079 -5.874 7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.667 -5.995 7.680 1.00 0.00 H new ATOM 0 HD2 ARG A 50 0.009 -5.698 9.997 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.692 -7.291 9.795 1.00 0.00 H new ATOM 0 HE ARG A 50 1.446 -8.298 10.111 1.00 0.00 H new ATOM 0 HH11 ARG A 50 1.549 -4.764 10.330 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.150 -4.746 11.077 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.495 -8.254 11.069 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.245 -6.712 11.493 1.00 0.00 H new ATOM 811 N GLN A 51 1.839 -9.849 5.498 1.00 0.00 N ATOM 812 CA GLN A 51 1.818 -11.080 4.714 1.00 0.00 C ATOM 813 C GLN A 51 3.157 -11.799 4.753 1.00 0.00 C ATOM 814 O GLN A 51 3.235 -12.994 4.491 1.00 0.00 O ATOM 815 CB GLN A 51 1.403 -10.806 3.267 1.00 0.00 C ATOM 816 CG GLN A 51 -0.047 -11.164 2.961 1.00 0.00 C ATOM 817 CD GLN A 51 -1.049 -10.396 3.805 1.00 0.00 C ATOM 818 OE1 GLN A 51 -0.734 -9.158 4.134 1.00 0.00 O flip ATOM 819 NE2 GLN A 51 -2.113 -10.908 4.138 1.00 0.00 N flip ATOM 0 H GLN A 51 1.984 -9.000 4.952 1.00 0.00 H new ATOM 0 HA GLN A 51 1.075 -11.734 5.170 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.560 -9.750 3.048 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.055 -11.370 2.600 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.247 -10.970 1.907 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.191 -12.232 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.324 -11.868 3.866 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.787 -10.373 4.687 1.00 0.00 H new ATOM 828 N GLY A 52 4.214 -11.068 5.065 1.00 0.00 N ATOM 829 CA GLY A 52 5.533 -11.668 5.141 1.00 0.00 C ATOM 830 C GLY A 52 6.197 -11.774 3.784 1.00 0.00 C ATOM 831 O GLY A 52 7.285 -12.328 3.651 1.00 0.00 O ATOM 0 H GLY A 52 4.185 -10.069 5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.162 -11.075 5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.453 -12.662 5.582 1.00 0.00 H new ATOM 835 N LEU A 53 5.544 -11.237 2.769 1.00 0.00 N ATOM 836 CA LEU A 53 6.064 -11.274 1.413 1.00 0.00 C ATOM 837 C LEU A 53 6.957 -10.068 1.137 1.00 0.00 C ATOM 838 O LEU A 53 7.124 -9.203 1.984 1.00 0.00 O ATOM 839 CB LEU A 53 4.915 -11.378 0.379 1.00 0.00 C ATOM 840 CG LEU A 53 3.750 -10.370 0.514 1.00 0.00 C ATOM 841 CD1 LEU A 53 4.183 -8.967 0.147 1.00 0.00 C ATOM 842 CD2 LEU A 53 2.573 -10.799 -0.347 1.00 0.00 C ATOM 0 H LEU A 53 4.644 -10.766 2.860 1.00 0.00 H new ATOM 0 HA LEU A 53 6.678 -12.169 1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.345 -11.266 -0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.500 -12.384 0.436 1.00 0.00 H new ATOM 0 HG LEU A 53 3.441 -10.362 1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.339 -8.286 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.990 -8.651 0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 53 4.533 -8.952 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.762 -10.078 -0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.883 -10.844 -1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.229 -11.783 -0.028 1.00 0.00 H new ATOM 854 N SER A 54 7.531 -10.023 -0.042 1.00 0.00 N ATOM 855 CA SER A 54 8.403 -8.938 -0.436 1.00 0.00 C ATOM 856 C SER A 54 7.611 -7.869 -1.189 1.00 0.00 C ATOM 857 O SER A 54 6.928 -8.170 -2.171 1.00 0.00 O ATOM 858 CB SER A 54 9.513 -9.488 -1.325 1.00 0.00 C ATOM 859 OG SER A 54 10.228 -10.519 -0.665 1.00 0.00 O ATOM 0 H SER A 54 7.407 -10.739 -0.758 1.00 0.00 H new ATOM 0 HA SER A 54 8.838 -8.482 0.454 1.00 0.00 H new ATOM 0 HB2 SER A 54 9.085 -9.872 -2.251 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.196 -8.684 -1.599 1.00 0.00 H new ATOM 0 HG SER A 54 10.933 -10.857 -1.255 1.00 0.00 H new ATOM 865 N MET A 55 7.704 -6.617 -0.738 1.00 0.00 N ATOM 866 CA MET A 55 6.985 -5.510 -1.379 1.00 0.00 C ATOM 867 C MET A 55 7.446 -5.307 -2.822 1.00 0.00 C ATOM 868 O MET A 55 6.687 -4.863 -3.677 1.00 0.00 O ATOM 869 CB MET A 55 7.144 -4.197 -0.589 1.00 0.00 C ATOM 870 CG MET A 55 8.591 -3.802 -0.306 1.00 0.00 C ATOM 871 SD MET A 55 8.843 -2.015 -0.297 1.00 0.00 S ATOM 872 CE MET A 55 7.670 -1.504 0.946 1.00 0.00 C ATOM 0 H MET A 55 8.268 -6.343 0.066 1.00 0.00 H new ATOM 0 HA MET A 55 5.930 -5.782 -1.385 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.663 -3.392 -1.145 1.00 0.00 H new ATOM 0 HB3 MET A 55 6.614 -4.291 0.359 1.00 0.00 H new ATOM 0 HG2 MET A 55 8.892 -4.211 0.659 1.00 0.00 H new ATOM 0 HG3 MET A 55 9.239 -4.251 -1.059 1.00 0.00 H new ATOM 0 HE1 MET A 55 6.849 -0.966 0.472 1.00 0.00 H new ATOM 0 HE2 MET A 55 7.280 -2.382 1.461 1.00 0.00 H new ATOM 0 HE3 MET A 55 8.164 -0.851 1.666 1.00 0.00 H new ATOM 882 N ARG A 56 8.690 -5.652 -3.098 1.00 0.00 N ATOM 883 CA ARG A 56 9.246 -5.496 -4.435 1.00 0.00 C ATOM 884 C ARG A 56 8.746 -6.586 -5.378 1.00 0.00 C ATOM 885 O ARG A 56 8.961 -6.526 -6.588 1.00 0.00 O ATOM 886 CB ARG A 56 10.762 -5.513 -4.373 1.00 0.00 C ATOM 887 CG ARG A 56 11.352 -6.801 -3.840 1.00 0.00 C ATOM 888 CD ARG A 56 12.844 -6.664 -3.647 1.00 0.00 C ATOM 889 NE ARG A 56 13.173 -5.507 -2.809 1.00 0.00 N ATOM 890 CZ ARG A 56 13.906 -5.556 -1.698 1.00 0.00 C ATOM 891 NH1 ARG A 56 14.420 -6.707 -1.281 1.00 0.00 N ATOM 892 NH2 ARG A 56 14.126 -4.448 -1.010 1.00 0.00 N ATOM 0 H ARG A 56 9.338 -6.043 -2.414 1.00 0.00 H new ATOM 0 HA ARG A 56 8.912 -4.536 -4.828 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.156 -5.334 -5.373 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.097 -4.687 -3.745 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.880 -7.059 -2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.143 -7.617 -4.532 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.237 -7.571 -3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.330 -6.562 -4.617 1.00 0.00 H new ATOM 0 HE ARG A 56 12.814 -4.597 -3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.255 -7.562 -1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.980 -6.736 -0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.735 -3.562 -1.331 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.687 -4.479 -0.158 1.00 0.00 H new ATOM 906 N GLN A 57 8.083 -7.583 -4.826 1.00 0.00 N ATOM 907 CA GLN A 57 7.581 -8.700 -5.611 1.00 0.00 C ATOM 908 C GLN A 57 6.099 -8.558 -5.888 1.00 0.00 C ATOM 909 O GLN A 57 5.477 -9.435 -6.476 1.00 0.00 O ATOM 910 CB GLN A 57 7.857 -10.005 -4.885 1.00 0.00 C ATOM 911 CG GLN A 57 9.326 -10.221 -4.603 1.00 0.00 C ATOM 912 CD GLN A 57 10.136 -10.468 -5.858 1.00 0.00 C ATOM 913 OE1 GLN A 57 10.603 -9.400 -6.473 1.00 0.00 O flip ATOM 914 NE2 GLN A 57 10.323 -11.606 -6.281 1.00 0.00 N flip ATOM 0 H GLN A 57 7.877 -7.645 -3.829 1.00 0.00 H new ATOM 0 HA GLN A 57 8.100 -8.703 -6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 57 7.306 -10.015 -3.944 1.00 0.00 H new ATOM 0 HB3 GLN A 57 7.481 -10.835 -5.484 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.724 -9.348 -4.086 1.00 0.00 H new ATOM 0 HG3 GLN A 57 9.441 -11.070 -3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 57 9.944 -12.407 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 57 10.857 -11.750 -7.138 1.00 0.00 H new ATOM 923 N ILE A 58 5.537 -7.450 -5.478 1.00 0.00 N ATOM 924 CA ILE A 58 4.132 -7.201 -5.668 1.00 0.00 C ATOM 925 C ILE A 58 3.904 -5.818 -6.212 1.00 0.00 C ATOM 926 O ILE A 58 4.814 -4.985 -6.245 1.00 0.00 O ATOM 927 CB ILE A 58 3.346 -7.335 -4.356 1.00 0.00 C ATOM 928 CG1 ILE A 58 4.000 -6.505 -3.267 1.00 0.00 C ATOM 929 CG2 ILE A 58 3.230 -8.782 -3.934 1.00 0.00 C ATOM 930 CD1 ILE A 58 3.182 -6.418 -2.006 1.00 0.00 C ATOM 0 H ILE A 58 6.038 -6.698 -5.005 1.00 0.00 H new ATOM 0 HA ILE A 58 3.778 -7.949 -6.377 1.00 0.00 H new ATOM 0 HB ILE A 58 2.337 -6.959 -4.522 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.974 -6.933 -3.030 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.178 -5.498 -3.646 1.00 0.00 H new ATOM 0 HG21 ILE A 58 2.669 -8.845 -3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.712 -9.347 -4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.226 -9.199 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.710 -5.810 -1.271 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.217 -5.962 -2.229 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.026 -7.419 -1.604 1.00 0.00 H new ATOM 942 N ARG A 59 2.691 -5.571 -6.641 1.00 0.00 N ATOM 943 CA ARG A 59 2.300 -4.292 -7.167 1.00 0.00 C ATOM 944 C ARG A 59 0.987 -3.863 -6.575 1.00 0.00 C ATOM 945 O ARG A 59 0.170 -4.697 -6.179 1.00 0.00 O ATOM 946 CB ARG A 59 2.198 -4.338 -8.680 1.00 0.00 C ATOM 947 CG ARG A 59 3.503 -4.660 -9.365 1.00 0.00 C ATOM 948 CD ARG A 59 4.616 -3.725 -8.922 1.00 0.00 C ATOM 949 NE ARG A 59 5.828 -3.929 -9.716 1.00 0.00 N ATOM 950 CZ ARG A 59 6.963 -4.463 -9.241 1.00 0.00 C ATOM 951 NH1 ARG A 59 7.050 -4.832 -7.962 1.00 0.00 N ATOM 952 NH2 ARG A 59 8.003 -4.642 -10.046 1.00 0.00 N ATOM 0 H ARG A 59 1.941 -6.262 -6.634 1.00 0.00 H new ATOM 0 HA ARG A 59 3.066 -3.565 -6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.455 -5.084 -8.963 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.836 -3.375 -9.041 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.784 -5.690 -9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.375 -4.587 -10.445 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.285 -2.691 -9.018 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.837 -3.892 -7.868 1.00 0.00 H new ATOM 0 HE ARG A 59 5.808 -3.646 -10.696 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.251 -4.709 -7.340 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.916 -5.238 -7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.940 -4.373 -11.028 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.865 -5.048 -9.683 1.00 0.00 H new ATOM 966 N PHE A 60 0.783 -2.567 -6.516 1.00 0.00 N ATOM 967 CA PHE A 60 -0.418 -1.994 -5.933 1.00 0.00 C ATOM 968 C PHE A 60 -1.178 -1.182 -6.977 1.00 0.00 C ATOM 969 O PHE A 60 -0.591 -0.346 -7.678 1.00 0.00 O ATOM 970 CB PHE A 60 -0.054 -1.102 -4.726 1.00 0.00 C ATOM 971 CG PHE A 60 0.525 -1.849 -3.558 1.00 0.00 C ATOM 972 CD1 PHE A 60 1.773 -2.460 -3.647 1.00 0.00 C ATOM 973 CD2 PHE A 60 -0.170 -1.928 -2.363 1.00 0.00 C ATOM 974 CE1 PHE A 60 2.302 -3.135 -2.563 1.00 0.00 C ATOM 975 CE2 PHE A 60 0.359 -2.604 -1.279 1.00 0.00 C ATOM 976 CZ PHE A 60 1.594 -3.207 -1.380 1.00 0.00 C ATOM 0 H PHE A 60 1.444 -1.875 -6.870 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.058 -2.806 -5.588 1.00 0.00 H new ATOM 0 HB2 PHE A 60 0.662 -0.347 -5.050 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.949 -0.573 -4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.332 -2.406 -4.570 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -1.137 -1.456 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.270 -3.607 -2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.195 -2.659 -0.354 1.00 0.00 H new ATOM 0 HZ PHE A 60 2.008 -3.736 -0.534 1.00 0.00 H new ATOM 986 N ARG A 61 -2.478 -1.418 -7.090 1.00 0.00 N ATOM 987 CA ARG A 61 -3.297 -0.697 -8.060 1.00 0.00 C ATOM 988 C ARG A 61 -4.621 -0.258 -7.449 1.00 0.00 C ATOM 989 O ARG A 61 -5.210 -0.962 -6.622 1.00 0.00 O ATOM 990 CB ARG A 61 -3.523 -1.537 -9.326 1.00 0.00 C ATOM 991 CG ARG A 61 -4.327 -2.805 -9.110 1.00 0.00 C ATOM 992 CD ARG A 61 -5.786 -2.666 -9.533 1.00 0.00 C ATOM 993 NE ARG A 61 -6.487 -3.951 -9.430 1.00 0.00 N ATOM 994 CZ ARG A 61 -7.793 -4.140 -9.647 1.00 0.00 C ATOM 995 NH1 ARG A 61 -8.574 -3.130 -9.988 1.00 0.00 N ATOM 996 NH2 ARG A 61 -8.309 -5.350 -9.508 1.00 0.00 N ATOM 0 H ARG A 61 -2.988 -2.099 -6.527 1.00 0.00 H new ATOM 0 HA ARG A 61 -2.753 0.202 -8.349 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -4.033 -0.922 -10.068 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.553 -1.805 -9.746 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.868 -3.619 -9.671 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.285 -3.080 -8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.282 -1.926 -8.905 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.838 -2.300 -10.558 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.933 -4.767 -9.172 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.182 -2.194 -10.088 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.569 -3.287 -10.151 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.712 -6.131 -9.237 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.304 -5.502 -9.672 1.00 0.00 H new ATOM 1010 N PHE A 62 -5.079 0.908 -7.852 1.00 0.00 N ATOM 1011 CA PHE A 62 -6.315 1.479 -7.359 1.00 0.00 C ATOM 1012 C PHE A 62 -7.024 2.103 -8.507 1.00 0.00 C ATOM 1013 O PHE A 62 -6.431 2.844 -9.238 1.00 0.00 O ATOM 1014 CB PHE A 62 -6.012 2.530 -6.298 1.00 0.00 C ATOM 1015 CG PHE A 62 -7.224 3.229 -5.751 1.00 0.00 C ATOM 1016 CD1 PHE A 62 -7.922 2.700 -4.680 1.00 0.00 C ATOM 1017 CD2 PHE A 62 -7.659 4.424 -6.309 1.00 0.00 C ATOM 1018 CE1 PHE A 62 -9.031 3.347 -4.176 1.00 0.00 C ATOM 1019 CE2 PHE A 62 -8.769 5.072 -5.809 1.00 0.00 C ATOM 1020 CZ PHE A 62 -9.456 4.533 -4.740 1.00 0.00 C ATOM 0 H PHE A 62 -4.600 1.492 -8.537 1.00 0.00 H new ATOM 0 HA PHE A 62 -6.937 0.706 -6.909 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -5.480 2.054 -5.474 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -5.340 3.275 -6.724 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -7.596 1.772 -4.234 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -7.122 4.850 -7.144 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -9.568 2.925 -3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -9.100 5.999 -6.253 1.00 0.00 H new ATOM 0 HZ PHE A 62 -10.325 5.039 -4.345 1.00 0.00 H new ATOM 1030 N ASP A 63 -8.307 1.811 -8.674 1.00 0.00 N ATOM 1031 CA ASP A 63 -9.042 2.294 -9.851 1.00 0.00 C ATOM 1032 C ASP A 63 -8.284 1.872 -11.107 1.00 0.00 C ATOM 1033 O ASP A 63 -8.297 2.561 -12.128 1.00 0.00 O ATOM 1034 CB ASP A 63 -9.161 3.830 -9.814 1.00 0.00 C ATOM 1035 CG ASP A 63 -10.543 4.316 -9.454 1.00 0.00 C ATOM 1036 OD1 ASP A 63 -10.867 4.374 -8.255 1.00 0.00 O ATOM 1037 OD2 ASP A 63 -11.306 4.681 -10.372 1.00 0.00 O ATOM 0 H ASP A 63 -8.860 1.251 -8.024 1.00 0.00 H new ATOM 0 HA ASP A 63 -10.045 1.867 -9.853 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -8.446 4.225 -9.093 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -8.885 4.232 -10.789 1.00 0.00 H new ATOM 1042 N GLY A 64 -7.619 0.712 -11.023 1.00 0.00 N ATOM 1043 CA GLY A 64 -6.740 0.249 -12.091 1.00 0.00 C ATOM 1044 C GLY A 64 -5.400 0.980 -12.107 1.00 0.00 C ATOM 1045 O GLY A 64 -4.366 0.409 -12.440 1.00 0.00 O ATOM 0 H GLY A 64 -7.677 0.081 -10.224 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -6.565 -0.820 -11.974 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.237 0.388 -13.051 1.00 0.00 H new ATOM 1049 N GLN A 65 -5.442 2.237 -11.726 1.00 0.00 N ATOM 1050 CA GLN A 65 -4.256 3.070 -11.741 1.00 0.00 C ATOM 1051 C GLN A 65 -3.271 2.658 -10.677 1.00 0.00 C ATOM 1052 O GLN A 65 -3.579 2.635 -9.483 1.00 0.00 O ATOM 1053 CB GLN A 65 -4.562 4.578 -11.712 1.00 0.00 C ATOM 1054 CG GLN A 65 -5.311 5.059 -10.499 1.00 0.00 C ATOM 1055 CD GLN A 65 -5.919 6.409 -10.713 1.00 0.00 C ATOM 1056 OE1 GLN A 65 -5.337 7.439 -10.371 1.00 0.00 O ATOM 1057 NE2 GLN A 65 -7.079 6.416 -11.323 1.00 0.00 N ATOM 0 H GLN A 65 -6.286 2.708 -11.401 1.00 0.00 H new ATOM 0 HA GLN A 65 -3.779 2.897 -12.706 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.621 5.124 -11.778 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.141 4.832 -12.600 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.095 4.344 -10.250 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.633 5.098 -9.646 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -7.522 5.536 -11.587 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -7.539 7.302 -11.534 1.00 0.00 H new ATOM 1066 N PRO A 66 -2.077 2.281 -11.113 1.00 0.00 N ATOM 1067 CA PRO A 66 -1.030 1.830 -10.226 1.00 0.00 C ATOM 1068 C PRO A 66 -0.514 2.971 -9.386 1.00 0.00 C ATOM 1069 O PRO A 66 -0.437 4.113 -9.841 1.00 0.00 O ATOM 1070 CB PRO A 66 0.054 1.316 -11.178 1.00 0.00 C ATOM 1071 CG PRO A 66 -0.170 2.071 -12.440 1.00 0.00 C ATOM 1072 CD PRO A 66 -1.650 2.295 -12.522 1.00 0.00 C ATOM 0 HA PRO A 66 -1.367 1.069 -9.522 1.00 0.00 H new ATOM 0 HB2 PRO A 66 1.052 1.498 -10.779 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -0.035 0.241 -11.337 1.00 0.00 H new ATOM 0 HG2 PRO A 66 0.369 3.018 -12.430 1.00 0.00 H new ATOM 0 HG3 PRO A 66 0.189 1.508 -13.302 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -1.886 3.244 -13.004 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -2.143 1.513 -13.099 1.00 0.00 H new ATOM 1080 N ILE A 67 -0.167 2.680 -8.171 1.00 0.00 N ATOM 1081 CA ILE A 67 0.321 3.696 -7.274 1.00 0.00 C ATOM 1082 C ILE A 67 1.666 3.316 -6.724 1.00 0.00 C ATOM 1083 O ILE A 67 1.890 2.181 -6.310 1.00 0.00 O ATOM 1084 CB ILE A 67 -0.662 4.011 -6.110 1.00 0.00 C ATOM 1085 CG1 ILE A 67 -1.193 2.721 -5.440 1.00 0.00 C ATOM 1086 CG2 ILE A 67 -1.809 4.893 -6.595 1.00 0.00 C ATOM 1087 CD1 ILE A 67 -2.384 2.093 -6.138 1.00 0.00 C ATOM 0 H ILE A 67 -0.211 1.743 -7.770 1.00 0.00 H new ATOM 0 HA ILE A 67 0.412 4.607 -7.866 1.00 0.00 H new ATOM 0 HB ILE A 67 -0.106 4.561 -5.350 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -0.386 1.990 -5.398 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -1.470 2.949 -4.411 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -2.484 5.101 -5.765 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -1.409 5.831 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -2.354 4.378 -7.386 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -2.689 1.195 -5.601 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -3.211 2.803 -6.157 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -2.110 1.829 -7.159 1.00 0.00 H new ATOM 1099 N ASN A 68 2.576 4.254 -6.753 1.00 0.00 N ATOM 1100 CA ASN A 68 3.913 4.040 -6.249 1.00 0.00 C ATOM 1101 C ASN A 68 4.001 4.446 -4.797 1.00 0.00 C ATOM 1102 O ASN A 68 3.187 5.227 -4.307 1.00 0.00 O ATOM 1103 CB ASN A 68 4.950 4.807 -7.088 1.00 0.00 C ATOM 1104 CG ASN A 68 4.376 6.049 -7.743 1.00 0.00 C ATOM 1105 OD1 ASN A 68 4.352 7.141 -7.022 1.00 0.00 O flip ATOM 1106 ND2 ASN A 68 3.944 6.011 -8.890 1.00 0.00 N flip ATOM 0 H ASN A 68 2.414 5.189 -7.126 1.00 0.00 H new ATOM 0 HA ASN A 68 4.137 2.976 -6.327 1.00 0.00 H new ATOM 0 HB2 ASN A 68 5.787 5.092 -6.450 1.00 0.00 H new ATOM 0 HB3 ASN A 68 5.347 4.146 -7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 68 3.980 5.140 -9.420 1.00 0.00 H new ATOM 0 HD22 ASN A 68 3.548 6.850 -9.314 1.00 0.00 H new ATOM 1113 N GLU A 69 5.001 3.922 -4.106 1.00 0.00 N ATOM 1114 CA GLU A 69 5.216 4.205 -2.685 1.00 0.00 C ATOM 1115 C GLU A 69 5.408 5.698 -2.427 1.00 0.00 C ATOM 1116 O GLU A 69 5.203 6.187 -1.316 1.00 0.00 O ATOM 1117 CB GLU A 69 6.440 3.446 -2.181 1.00 0.00 C ATOM 1118 CG GLU A 69 7.629 3.533 -3.109 1.00 0.00 C ATOM 1119 CD GLU A 69 8.927 3.164 -2.440 1.00 0.00 C ATOM 1120 OE1 GLU A 69 9.475 4.007 -1.700 1.00 0.00 O ATOM 1121 OE2 GLU A 69 9.416 2.034 -2.660 1.00 0.00 O ATOM 0 H GLU A 69 5.690 3.287 -4.510 1.00 0.00 H new ATOM 0 HA GLU A 69 4.326 3.878 -2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.723 3.837 -1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.175 2.398 -2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.466 2.874 -3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.704 4.548 -3.500 1.00 0.00 H new ATOM 1128 N THR A 70 5.794 6.418 -3.450 1.00 0.00 N ATOM 1129 CA THR A 70 6.054 7.827 -3.330 1.00 0.00 C ATOM 1130 C THR A 70 4.773 8.650 -3.478 1.00 0.00 C ATOM 1131 O THR A 70 4.799 9.881 -3.405 1.00 0.00 O ATOM 1132 CB THR A 70 7.087 8.266 -4.377 1.00 0.00 C ATOM 1133 OG1 THR A 70 6.560 8.068 -5.690 1.00 0.00 O ATOM 1134 CG2 THR A 70 8.348 7.441 -4.237 1.00 0.00 C ATOM 0 H THR A 70 5.936 6.043 -4.388 1.00 0.00 H new ATOM 0 HA THR A 70 6.454 8.008 -2.332 1.00 0.00 H new ATOM 0 HB THR A 70 7.314 9.320 -4.220 1.00 0.00 H new ATOM 0 HG1 THR A 70 5.699 7.604 -5.630 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.076 7.759 -4.984 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.766 7.582 -3.240 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.112 6.387 -4.386 1.00 0.00 H new ATOM 1142 N ASP A 71 3.641 7.982 -3.683 1.00 0.00 N ATOM 1143 CA ASP A 71 2.368 8.676 -3.829 1.00 0.00 C ATOM 1144 C ASP A 71 1.636 8.713 -2.508 1.00 0.00 C ATOM 1145 O ASP A 71 1.958 7.968 -1.589 1.00 0.00 O ATOM 1146 CB ASP A 71 1.488 8.000 -4.901 1.00 0.00 C ATOM 1147 CG ASP A 71 1.831 8.441 -6.312 1.00 0.00 C ATOM 1148 OD1 ASP A 71 2.639 9.386 -6.465 1.00 0.00 O ATOM 1149 OD2 ASP A 71 1.292 7.852 -7.275 1.00 0.00 O ATOM 0 H ASP A 71 3.580 6.966 -3.751 1.00 0.00 H new ATOM 0 HA ASP A 71 2.576 9.697 -4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 71 1.600 6.918 -4.827 1.00 0.00 H new ATOM 0 HB3 ASP A 71 0.441 8.226 -4.700 1.00 0.00 H new ATOM 1154 N THR A 72 0.675 9.605 -2.395 1.00 0.00 N ATOM 1155 CA THR A 72 -0.138 9.721 -1.188 1.00 0.00 C ATOM 1156 C THR A 72 -1.617 9.473 -1.498 1.00 0.00 C ATOM 1157 O THR A 72 -2.069 9.706 -2.624 1.00 0.00 O ATOM 1158 CB THR A 72 0.020 11.113 -0.561 1.00 0.00 C ATOM 1159 OG1 THR A 72 -0.136 12.121 -1.573 1.00 0.00 O ATOM 1160 CG2 THR A 72 1.380 11.253 0.088 1.00 0.00 C ATOM 0 H THR A 72 0.431 10.270 -3.129 1.00 0.00 H new ATOM 0 HA THR A 72 0.209 8.965 -0.483 1.00 0.00 H new ATOM 0 HB THR A 72 -0.747 11.239 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 72 -0.036 13.008 -1.169 1.00 0.00 H new ATOM 0 HG21 THR A 72 1.473 12.246 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 72 1.490 10.500 0.868 1.00 0.00 H new ATOM 0 HG23 THR A 72 2.158 11.114 -0.663 1.00 0.00 H new ATOM 1168 N PRO A 73 -2.403 9.007 -0.497 1.00 0.00 N ATOM 1169 CA PRO A 73 -3.839 8.724 -0.677 1.00 0.00 C ATOM 1170 C PRO A 73 -4.667 9.989 -0.951 1.00 0.00 C ATOM 1171 O PRO A 73 -5.835 9.914 -1.344 1.00 0.00 O ATOM 1172 CB PRO A 73 -4.250 8.086 0.659 1.00 0.00 C ATOM 1173 CG PRO A 73 -3.238 8.564 1.642 1.00 0.00 C ATOM 1174 CD PRO A 73 -1.951 8.705 0.883 1.00 0.00 C ATOM 0 HA PRO A 73 -4.017 8.086 -1.542 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -5.256 8.390 0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -4.253 6.998 0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -3.539 9.516 2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -3.130 7.857 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -1.330 9.505 1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -1.358 7.791 0.922 1.00 0.00 H new ATOM 1182 N ALA A 74 -4.066 11.150 -0.750 1.00 0.00 N ATOM 1183 CA ALA A 74 -4.748 12.417 -0.992 1.00 0.00 C ATOM 1184 C ALA A 74 -4.439 12.942 -2.380 1.00 0.00 C ATOM 1185 O ALA A 74 -5.135 13.798 -2.906 1.00 0.00 O ATOM 1186 CB ALA A 74 -4.347 13.439 0.048 1.00 0.00 C ATOM 0 H ALA A 74 -3.106 11.245 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 74 -5.821 12.241 -0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.864 14.378 -0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.617 13.075 1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -3.270 13.602 0.002 1.00 0.00 H new ATOM 1192 N GLN A 75 -3.391 12.413 -2.982 1.00 0.00 N ATOM 1193 CA GLN A 75 -2.967 12.845 -4.302 1.00 0.00 C ATOM 1194 C GLN A 75 -3.990 12.442 -5.357 1.00 0.00 C ATOM 1195 O GLN A 75 -4.193 13.139 -6.347 1.00 0.00 O ATOM 1196 CB GLN A 75 -1.609 12.247 -4.618 1.00 0.00 C ATOM 1197 CG GLN A 75 -0.981 12.744 -5.904 1.00 0.00 C ATOM 1198 CD GLN A 75 0.430 12.230 -6.075 1.00 0.00 C ATOM 1199 OE1 GLN A 75 0.704 11.086 -5.503 1.00 0.00 O flip ATOM 1200 NE2 GLN A 75 1.264 12.863 -6.708 1.00 0.00 N flip ATOM 0 H GLN A 75 -2.813 11.678 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.889 13.932 -4.311 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -0.931 12.463 -3.792 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.709 11.163 -4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.589 12.427 -6.751 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -0.974 13.834 -5.907 1.00 0.00 H new ATOM 0 HE21 GLN A 75 1.010 13.752 -7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 75 2.213 12.502 -6.804 1.00 0.00 H new ATOM 1209 N LEU A 76 -4.639 11.312 -5.139 1.00 0.00 N ATOM 1210 CA LEU A 76 -5.663 10.831 -6.052 1.00 0.00 C ATOM 1211 C LEU A 76 -7.050 10.924 -5.416 1.00 0.00 C ATOM 1212 O LEU A 76 -8.049 10.508 -6.006 1.00 0.00 O ATOM 1213 CB LEU A 76 -5.367 9.385 -6.568 1.00 0.00 C ATOM 1214 CG LEU A 76 -4.765 8.356 -5.572 1.00 0.00 C ATOM 1215 CD1 LEU A 76 -3.284 8.621 -5.330 1.00 0.00 C ATOM 1216 CD2 LEU A 76 -5.522 8.348 -4.259 1.00 0.00 C ATOM 0 H LEU A 76 -4.475 10.707 -4.334 1.00 0.00 H new ATOM 0 HA LEU A 76 -5.646 11.483 -6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -6.300 8.971 -6.950 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -4.685 9.467 -7.414 1.00 0.00 H new ATOM 0 HG LEU A 76 -4.866 7.371 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -2.892 7.884 -4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.742 8.548 -6.273 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -3.156 9.621 -4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -5.075 7.617 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -5.473 9.338 -3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -6.564 8.084 -4.441 1.00 0.00 H new ATOM 1228 N GLU A 77 -7.089 11.476 -4.194 1.00 0.00 N ATOM 1229 CA GLU A 77 -8.328 11.680 -3.437 1.00 0.00 C ATOM 1230 C GLU A 77 -9.187 10.422 -3.363 1.00 0.00 C ATOM 1231 O GLU A 77 -10.338 10.411 -3.798 1.00 0.00 O ATOM 1232 CB GLU A 77 -9.127 12.850 -4.012 1.00 0.00 C ATOM 1233 CG GLU A 77 -8.481 14.205 -3.770 1.00 0.00 C ATOM 1234 CD GLU A 77 -8.514 14.612 -2.311 1.00 0.00 C ATOM 1235 OE1 GLU A 77 -7.708 14.087 -1.514 1.00 0.00 O ATOM 1236 OE2 GLU A 77 -9.344 15.471 -1.951 1.00 0.00 O ATOM 0 H GLU A 77 -6.254 11.795 -3.702 1.00 0.00 H new ATOM 0 HA GLU A 77 -8.036 11.921 -2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.251 12.702 -5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.125 12.849 -3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.447 14.177 -4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -8.994 14.960 -4.366 1.00 0.00 H new ATOM 1243 N MET A 78 -8.622 9.351 -2.832 1.00 0.00 N ATOM 1244 CA MET A 78 -9.366 8.110 -2.666 1.00 0.00 C ATOM 1245 C MET A 78 -10.379 8.232 -1.538 1.00 0.00 C ATOM 1246 O MET A 78 -10.349 9.190 -0.755 1.00 0.00 O ATOM 1247 CB MET A 78 -8.426 6.927 -2.411 1.00 0.00 C ATOM 1248 CG MET A 78 -7.418 7.161 -1.302 1.00 0.00 C ATOM 1249 SD MET A 78 -6.457 5.685 -0.900 1.00 0.00 S ATOM 1250 CE MET A 78 -5.903 5.160 -2.521 1.00 0.00 C ATOM 0 H MET A 78 -7.655 9.313 -2.509 1.00 0.00 H new ATOM 0 HA MET A 78 -9.903 7.922 -3.596 1.00 0.00 H new ATOM 0 HB2 MET A 78 -9.024 6.049 -2.164 1.00 0.00 H new ATOM 0 HB3 MET A 78 -7.890 6.699 -3.332 1.00 0.00 H new ATOM 0 HG2 MET A 78 -6.739 7.961 -1.598 1.00 0.00 H new ATOM 0 HG3 MET A 78 -7.941 7.502 -0.409 1.00 0.00 H new ATOM 0 HE1 MET A 78 -6.361 4.203 -2.770 1.00 0.00 H new ATOM 0 HE2 MET A 78 -6.192 5.904 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 78 -4.818 5.053 -2.518 1.00 0.00 H new ATOM 1260 N GLU A 79 -11.261 7.259 -1.440 1.00 0.00 N ATOM 1261 CA GLU A 79 -12.307 7.275 -0.444 1.00 0.00 C ATOM 1262 C GLU A 79 -11.810 6.640 0.843 1.00 0.00 C ATOM 1263 O GLU A 79 -11.003 5.705 0.818 1.00 0.00 O ATOM 1264 CB GLU A 79 -13.544 6.534 -0.969 1.00 0.00 C ATOM 1265 CG GLU A 79 -14.741 6.572 -0.030 1.00 0.00 C ATOM 1266 CD GLU A 79 -15.179 7.982 0.291 1.00 0.00 C ATOM 1267 OE1 GLU A 79 -15.966 8.563 -0.492 1.00 0.00 O ATOM 1268 OE2 GLU A 79 -14.746 8.521 1.323 1.00 0.00 O ATOM 0 H GLU A 79 -11.272 6.439 -2.047 1.00 0.00 H new ATOM 0 HA GLU A 79 -12.585 8.308 -0.235 1.00 0.00 H new ATOM 0 HB2 GLU A 79 -13.834 6.967 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -13.278 5.494 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -15.572 6.031 -0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 79 -14.490 6.053 0.895 1.00 0.00 H new ATOM 1275 N ASP A 80 -12.246 7.174 1.969 1.00 0.00 N ATOM 1276 CA ASP A 80 -11.873 6.639 3.263 1.00 0.00 C ATOM 1277 C ASP A 80 -12.308 5.183 3.380 1.00 0.00 C ATOM 1278 O ASP A 80 -13.404 4.813 2.949 1.00 0.00 O ATOM 1279 CB ASP A 80 -12.518 7.450 4.402 1.00 0.00 C ATOM 1280 CG ASP A 80 -12.549 8.956 4.146 1.00 0.00 C ATOM 1281 OD1 ASP A 80 -11.518 9.531 3.756 1.00 0.00 O ATOM 1282 OD2 ASP A 80 -13.618 9.571 4.351 1.00 0.00 O ATOM 0 H ASP A 80 -12.864 7.984 2.012 1.00 0.00 H new ATOM 0 HA ASP A 80 -10.788 6.706 3.349 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -13.537 7.096 4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -11.972 7.259 5.326 1.00 0.00 H new ATOM 1287 N GLU A 81 -11.439 4.357 3.959 1.00 0.00 N ATOM 1288 CA GLU A 81 -11.705 2.931 4.183 1.00 0.00 C ATOM 1289 C GLU A 81 -11.780 2.148 2.871 1.00 0.00 C ATOM 1290 O GLU A 81 -12.401 1.084 2.803 1.00 0.00 O ATOM 1291 CB GLU A 81 -12.982 2.734 5.008 1.00 0.00 C ATOM 1292 CG GLU A 81 -12.980 3.491 6.325 1.00 0.00 C ATOM 1293 CD GLU A 81 -14.168 3.151 7.191 1.00 0.00 C ATOM 1294 OE1 GLU A 81 -14.084 2.169 7.963 1.00 0.00 O ATOM 1295 OE2 GLU A 81 -15.187 3.860 7.117 1.00 0.00 O ATOM 0 H GLU A 81 -10.522 4.658 4.290 1.00 0.00 H new ATOM 0 HA GLU A 81 -10.863 2.533 4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 81 -13.840 3.054 4.416 1.00 0.00 H new ATOM 0 HB3 GLU A 81 -13.113 1.671 5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 81 -12.062 3.265 6.868 1.00 0.00 H new ATOM 0 HG3 GLU A 81 -12.976 4.562 6.124 1.00 0.00 H new ATOM 1302 N ASP A 82 -11.117 2.654 1.835 1.00 0.00 N ATOM 1303 CA ASP A 82 -11.110 1.994 0.529 1.00 0.00 C ATOM 1304 C ASP A 82 -10.154 0.807 0.523 1.00 0.00 C ATOM 1305 O ASP A 82 -9.585 0.445 1.553 1.00 0.00 O ATOM 1306 CB ASP A 82 -10.703 2.972 -0.557 1.00 0.00 C ATOM 1307 CG ASP A 82 -11.495 2.766 -1.833 1.00 0.00 C ATOM 1308 OD1 ASP A 82 -11.246 1.762 -2.543 1.00 0.00 O ATOM 1309 OD2 ASP A 82 -12.380 3.589 -2.128 1.00 0.00 O ATOM 0 H ASP A 82 -10.577 3.519 1.872 1.00 0.00 H new ATOM 0 HA ASP A 82 -12.120 1.635 0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -10.849 3.991 -0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.640 2.858 -0.768 1.00 0.00 H new ATOM 1314 N THR A 83 -9.967 0.195 -0.632 1.00 0.00 N ATOM 1315 CA THR A 83 -9.091 -0.953 -0.747 1.00 0.00 C ATOM 1316 C THR A 83 -8.214 -0.837 -1.997 1.00 0.00 C ATOM 1317 O THR A 83 -8.601 -0.229 -2.993 1.00 0.00 O ATOM 1318 CB THR A 83 -9.907 -2.264 -0.810 1.00 0.00 C ATOM 1319 OG1 THR A 83 -11.010 -2.180 0.098 1.00 0.00 O ATOM 1320 CG2 THR A 83 -9.050 -3.464 -0.426 1.00 0.00 C ATOM 0 H THR A 83 -10.412 0.476 -1.506 1.00 0.00 H new ATOM 0 HA THR A 83 -8.454 -0.976 0.137 1.00 0.00 H new ATOM 0 HB THR A 83 -10.260 -2.396 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 83 -11.530 -3.010 0.059 1.00 0.00 H new ATOM 0 HG21 THR A 83 -9.651 -4.372 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 83 -8.208 -3.545 -1.114 1.00 0.00 H new ATOM 0 HG23 THR A 83 -8.677 -3.335 0.590 1.00 0.00 H new ATOM 1328 N ILE A 84 -7.035 -1.423 -1.936 1.00 0.00 N ATOM 1329 CA ILE A 84 -6.087 -1.403 -3.034 1.00 0.00 C ATOM 1330 C ILE A 84 -5.759 -2.837 -3.411 1.00 0.00 C ATOM 1331 O ILE A 84 -5.642 -3.696 -2.538 1.00 0.00 O ATOM 1332 CB ILE A 84 -4.772 -0.628 -2.663 1.00 0.00 C ATOM 1333 CG1 ILE A 84 -5.021 0.886 -2.602 1.00 0.00 C ATOM 1334 CG2 ILE A 84 -3.648 -0.932 -3.644 1.00 0.00 C ATOM 1335 CD1 ILE A 84 -5.784 1.346 -1.384 1.00 0.00 C ATOM 0 H ILE A 84 -6.704 -1.931 -1.116 1.00 0.00 H new ATOM 0 HA ILE A 84 -6.539 -0.878 -3.876 1.00 0.00 H new ATOM 0 HB ILE A 84 -4.465 -0.972 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -4.061 1.401 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -5.570 1.187 -3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.754 -0.379 -3.356 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.433 -2.001 -3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -3.951 -0.635 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -5.914 2.427 -1.423 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -6.761 0.863 -1.363 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -5.228 1.080 -0.485 1.00 0.00 H new ATOM 1347 N ASP A 85 -5.634 -3.109 -4.695 1.00 0.00 N ATOM 1348 CA ASP A 85 -5.366 -4.463 -5.157 1.00 0.00 C ATOM 1349 C ASP A 85 -3.885 -4.725 -5.222 1.00 0.00 C ATOM 1350 O ASP A 85 -3.102 -3.876 -5.664 1.00 0.00 O ATOM 1351 CB ASP A 85 -5.969 -4.678 -6.527 1.00 0.00 C ATOM 1352 CG ASP A 85 -5.941 -6.121 -6.983 1.00 0.00 C ATOM 1353 OD1 ASP A 85 -6.279 -7.009 -6.183 1.00 0.00 O ATOM 1354 OD2 ASP A 85 -5.613 -6.368 -8.171 1.00 0.00 O ATOM 0 H ASP A 85 -5.713 -2.415 -5.438 1.00 0.00 H new ATOM 0 HA ASP A 85 -5.817 -5.154 -4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -7.001 -4.328 -6.519 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -5.431 -4.067 -7.251 1.00 0.00 H new ATOM 1359 N VAL A 86 -3.498 -5.891 -4.786 1.00 0.00 N ATOM 1360 CA VAL A 86 -2.123 -6.307 -4.819 1.00 0.00 C ATOM 1361 C VAL A 86 -1.972 -7.545 -5.660 1.00 0.00 C ATOM 1362 O VAL A 86 -2.763 -8.480 -5.571 1.00 0.00 O ATOM 1363 CB VAL A 86 -1.552 -6.542 -3.397 1.00 0.00 C ATOM 1364 CG1 VAL A 86 -0.403 -7.542 -3.410 1.00 0.00 C ATOM 1365 CG2 VAL A 86 -1.075 -5.234 -2.832 1.00 0.00 C ATOM 0 H VAL A 86 -4.133 -6.586 -4.394 1.00 0.00 H new ATOM 0 HA VAL A 86 -1.547 -5.498 -5.269 1.00 0.00 H new ATOM 0 HB VAL A 86 -2.347 -6.955 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 86 -0.029 -7.680 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 86 -0.756 -8.497 -3.800 1.00 0.00 H new ATOM 0 HG13 VAL A 86 0.400 -7.166 -4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 86 -0.673 -5.395 -1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 86 -0.297 -4.822 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 86 -1.909 -4.535 -2.779 1.00 0.00 H new ATOM 1375 N PHE A 87 -0.958 -7.553 -6.479 1.00 0.00 N ATOM 1376 CA PHE A 87 -0.701 -8.665 -7.367 1.00 0.00 C ATOM 1377 C PHE A 87 0.792 -8.840 -7.564 1.00 0.00 C ATOM 1378 O PHE A 87 1.564 -7.912 -7.342 1.00 0.00 O ATOM 1379 CB PHE A 87 -1.419 -8.452 -8.716 1.00 0.00 C ATOM 1380 CG PHE A 87 -1.229 -7.074 -9.304 1.00 0.00 C ATOM 1381 CD1 PHE A 87 -1.881 -5.978 -8.757 1.00 0.00 C ATOM 1382 CD2 PHE A 87 -0.405 -6.875 -10.392 1.00 0.00 C ATOM 1383 CE1 PHE A 87 -1.709 -4.719 -9.281 1.00 0.00 C ATOM 1384 CE2 PHE A 87 -0.232 -5.610 -10.923 1.00 0.00 C ATOM 1385 CZ PHE A 87 -0.886 -4.532 -10.365 1.00 0.00 C ATOM 0 H PHE A 87 -0.283 -6.792 -6.554 1.00 0.00 H new ATOM 0 HA PHE A 87 -1.095 -9.577 -6.918 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -1.057 -9.193 -9.429 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -2.485 -8.634 -8.581 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -2.533 -6.116 -7.907 1.00 0.00 H new ATOM 0 HD2 PHE A 87 0.110 -7.715 -10.833 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -2.221 -3.876 -8.840 1.00 0.00 H new ATOM 0 HE2 PHE A 87 0.416 -5.466 -11.775 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.752 -3.544 -10.779 1.00 0.00 H new ATOM 1395 N GLN A 88 1.208 -10.020 -7.975 1.00 0.00 N ATOM 1396 CA GLN A 88 2.619 -10.286 -8.200 1.00 0.00 C ATOM 1397 C GLN A 88 2.855 -10.532 -9.685 1.00 0.00 C ATOM 1398 O GLN A 88 2.435 -11.555 -10.224 1.00 0.00 O ATOM 1399 CB GLN A 88 3.060 -11.513 -7.410 1.00 0.00 C ATOM 1400 CG GLN A 88 2.873 -11.365 -5.925 1.00 0.00 C ATOM 1401 CD GLN A 88 3.445 -12.508 -5.125 1.00 0.00 C ATOM 1402 OE1 GLN A 88 3.517 -13.643 -5.595 1.00 0.00 O ATOM 1403 NE2 GLN A 88 3.853 -12.212 -3.905 1.00 0.00 N ATOM 0 H GLN A 88 0.592 -10.811 -8.161 1.00 0.00 H new ATOM 0 HA GLN A 88 3.198 -9.424 -7.868 1.00 0.00 H new ATOM 0 HB2 GLN A 88 2.497 -12.380 -7.755 1.00 0.00 H new ATOM 0 HB3 GLN A 88 4.111 -11.712 -7.619 1.00 0.00 H new ATOM 0 HG2 GLN A 88 3.341 -10.436 -5.600 1.00 0.00 H new ATOM 0 HG3 GLN A 88 1.808 -11.279 -5.709 1.00 0.00 H new ATOM 0 HE21 GLN A 88 3.773 -11.256 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 88 4.248 -12.939 -3.309 1.00 0.00 H new