USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 615 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 70 ASN : amide:sc= -0.0942 K(o=-0.79,f=-3.1!) USER MOD Set 1.2: A 72 ASN : amide:sc= -0.692 K(o=-0.79,f=-4.4!) USER MOD Set 2.1: A 41 LYS NZ :NH3+ -174:sc= 1.25 (180deg=0) USER MOD Set 2.2: A 56 GLN : amide:sc= 0.728 K(o=2,f=-5.2) USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc= 1.04 USER MOD Set 3.2: A 39 SER OG : rot 101:sc= 1.23 USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 1.19 (180deg=1.01) USER MOD Single : A 17 HIS : no HE2:sc= 0.496 K(o=0.5,f=-2.1!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -111:sc= 0.704 (180deg=-2.31!) USER MOD Single : A 24 SER OG : rot 155:sc= 1.06 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -1.64 X(o=-1.6,f=-1.6!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -60:sc= 1.02 USER MOD Single : A 38 SER OG : rot 97:sc= 0.254 USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= 1.17 (180deg=0.59) USER MOD Single : A 45 HIS : no HE2:sc= 1.2 K(o=1.2,f=-4.1!) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -130:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 170:sc= -0.836 (180deg=-1.07) USER MOD Single : A 58 TYR OH : rot -141:sc= 1.31 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 114:sc= 0.0417 USER MOD Single : A 68 TYR OH : rot 54:sc= 1.22 USER MOD Single : A 74 TYR OH : rot -130:sc= -1.52! USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0897 USER MOD Single : A 80 SER OG : rot -97:sc= 1.3 USER MOD Single : A 87 LYS NZ :NH3+ 161:sc= -2.52! (180deg=-3.02!) USER MOD ----------------------------------------------------------------- ATOM 224 N LYS A 15 -14.052 2.464 -2.489 1.00 0.00 N ATOM 225 CA LYS A 15 -12.658 2.053 -2.448 1.00 0.00 C ATOM 226 C LYS A 15 -11.789 3.138 -3.055 1.00 0.00 C ATOM 227 O LYS A 15 -12.108 3.694 -4.111 1.00 0.00 O ATOM 228 CB LYS A 15 -12.439 0.725 -3.187 1.00 0.00 C ATOM 229 CG LYS A 15 -12.912 -0.520 -2.436 1.00 0.00 C ATOM 230 CD LYS A 15 -14.388 -0.450 -2.069 1.00 0.00 C ATOM 231 CE LYS A 15 -14.899 -1.754 -1.475 1.00 0.00 C ATOM 232 NZ LYS A 15 -14.042 -2.246 -0.363 1.00 0.00 N ATOM 0 HA LYS A 15 -12.379 1.900 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.956 0.771 -4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.376 0.618 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.735 -1.402 -3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.320 -0.641 -1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.544 0.358 -1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.970 -0.206 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.916 -1.610 -1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.946 -2.512 -2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.468 -3.099 0.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.096 -2.475 -0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.962 -1.509 0.366 1.00 0.00 H new ATOM 246 N ILE A 16 -10.693 3.432 -2.392 1.00 0.00 N ATOM 247 CA ILE A 16 -9.851 4.541 -2.783 1.00 0.00 C ATOM 248 C ILE A 16 -8.808 4.097 -3.793 1.00 0.00 C ATOM 249 O ILE A 16 -8.328 2.961 -3.758 1.00 0.00 O ATOM 250 CB ILE A 16 -9.152 5.196 -1.571 1.00 0.00 C ATOM 251 CG1 ILE A 16 -8.303 4.174 -0.810 1.00 0.00 C ATOM 252 CG2 ILE A 16 -10.186 5.834 -0.651 1.00 0.00 C ATOM 253 CD1 ILE A 16 -7.516 4.771 0.335 1.00 0.00 C ATOM 0 H ILE A 16 -10.363 2.916 -1.576 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.504 5.285 -3.239 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.484 5.976 -1.937 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.954 3.390 -0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.612 3.699 -1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.682 6.293 0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.740 6.596 -1.199 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.877 5.070 -0.295 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.939 3.988 0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.839 5.535 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.202 5.221 1.052 1.00 0.00 H new ATOM 265 N HIS A 17 -8.487 4.986 -4.712 1.00 0.00 N ATOM 266 CA HIS A 17 -7.461 4.722 -5.704 1.00 0.00 C ATOM 267 C HIS A 17 -6.111 5.206 -5.191 1.00 0.00 C ATOM 268 O HIS A 17 -5.865 6.410 -5.106 1.00 0.00 O ATOM 269 CB HIS A 17 -7.802 5.408 -7.028 1.00 0.00 C ATOM 270 CG HIS A 17 -9.047 4.886 -7.676 1.00 0.00 C ATOM 271 ND1 HIS A 17 -10.242 5.567 -7.669 1.00 0.00 N ATOM 272 CD2 HIS A 17 -9.274 3.739 -8.361 1.00 0.00 C ATOM 273 CE1 HIS A 17 -11.151 4.867 -8.320 1.00 0.00 C ATOM 274 NE2 HIS A 17 -10.591 3.753 -8.751 1.00 0.00 N ATOM 0 H HIS A 17 -8.925 5.904 -4.793 1.00 0.00 H new ATOM 0 HA HIS A 17 -7.412 3.647 -5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -7.916 6.478 -6.853 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.966 5.284 -7.716 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -10.401 6.473 -7.229 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.554 2.960 -8.563 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -12.180 5.157 -8.474 1.00 0.00 H new ATOM 283 N VAL A 18 -5.254 4.268 -4.817 1.00 0.00 N ATOM 284 CA VAL A 18 -3.931 4.605 -4.312 1.00 0.00 C ATOM 285 C VAL A 18 -2.898 4.548 -5.424 1.00 0.00 C ATOM 286 O VAL A 18 -2.984 3.714 -6.325 1.00 0.00 O ATOM 287 CB VAL A 18 -3.488 3.663 -3.174 1.00 0.00 C ATOM 288 CG1 VAL A 18 -4.403 3.810 -1.969 1.00 0.00 C ATOM 289 CG2 VAL A 18 -3.455 2.222 -3.663 1.00 0.00 C ATOM 0 H VAL A 18 -5.451 3.268 -4.853 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.998 5.619 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.480 3.941 -2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.073 3.137 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.368 4.838 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.425 3.560 -2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.141 1.569 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.449 1.929 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.751 2.135 -4.491 1.00 0.00 H new ATOM 299 N THR A 19 -1.924 5.430 -5.357 1.00 0.00 N ATOM 300 CA THR A 19 -0.879 5.475 -6.353 1.00 0.00 C ATOM 301 C THR A 19 0.373 4.790 -5.827 1.00 0.00 C ATOM 302 O THR A 19 1.019 5.283 -4.907 1.00 0.00 O ATOM 303 CB THR A 19 -0.555 6.928 -6.740 1.00 0.00 C ATOM 304 OG1 THR A 19 -1.741 7.583 -7.214 1.00 0.00 O ATOM 305 CG2 THR A 19 0.516 6.973 -7.813 1.00 0.00 C ATOM 0 H THR A 19 -1.835 6.128 -4.619 1.00 0.00 H new ATOM 0 HA THR A 19 -1.231 4.950 -7.241 1.00 0.00 H new ATOM 0 HB THR A 19 -0.183 7.444 -5.855 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.529 8.508 -7.457 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.729 8.010 -8.071 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.424 6.498 -7.441 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.166 6.443 -8.699 1.00 0.00 H new ATOM 313 N VAL A 20 0.702 3.650 -6.404 1.00 0.00 N ATOM 314 CA VAL A 20 1.848 2.879 -5.966 1.00 0.00 C ATOM 315 C VAL A 20 3.085 3.264 -6.771 1.00 0.00 C ATOM 316 O VAL A 20 3.090 3.180 -8.001 1.00 0.00 O ATOM 317 CB VAL A 20 1.588 1.365 -6.100 1.00 0.00 C ATOM 318 CG1 VAL A 20 2.766 0.569 -5.569 1.00 0.00 C ATOM 319 CG2 VAL A 20 0.309 0.974 -5.373 1.00 0.00 C ATOM 0 H VAL A 20 0.188 3.236 -7.182 1.00 0.00 H new ATOM 0 HA VAL A 20 2.018 3.106 -4.914 1.00 0.00 H new ATOM 0 HB VAL A 20 1.467 1.133 -7.158 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.562 -0.497 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.662 0.824 -6.135 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.922 0.807 -4.517 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.143 -0.098 -5.479 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.400 1.224 -4.316 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.534 1.516 -5.802 1.00 0.00 H new ATOM 329 N LYS A 21 4.116 3.711 -6.072 1.00 0.00 N ATOM 330 CA LYS A 21 5.363 4.098 -6.707 1.00 0.00 C ATOM 331 C LYS A 21 6.414 3.003 -6.583 1.00 0.00 C ATOM 332 O LYS A 21 7.028 2.829 -5.528 1.00 0.00 O ATOM 333 CB LYS A 21 5.890 5.400 -6.104 1.00 0.00 C ATOM 334 CG LYS A 21 5.428 6.644 -6.846 1.00 0.00 C ATOM 335 CD LYS A 21 6.085 6.744 -8.214 1.00 0.00 C ATOM 336 CE LYS A 21 5.602 7.958 -8.994 1.00 0.00 C ATOM 337 NZ LYS A 21 5.838 9.232 -8.266 1.00 0.00 N ATOM 0 H LYS A 21 4.112 3.815 -5.057 1.00 0.00 H new ATOM 0 HA LYS A 21 5.159 4.253 -7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.568 5.466 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.980 5.374 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.344 6.621 -6.961 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.667 7.531 -6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.167 6.799 -8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.873 5.840 -8.784 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.112 7.994 -9.957 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.537 7.853 -9.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.927 9.635 -7.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.427 9.049 -7.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.325 9.905 -8.892 1.00 0.00 H new ATOM 351 N PHE A 22 6.595 2.263 -7.663 1.00 0.00 N ATOM 352 CA PHE A 22 7.634 1.249 -7.740 1.00 0.00 C ATOM 353 C PHE A 22 8.779 1.745 -8.614 1.00 0.00 C ATOM 354 O PHE A 22 8.583 2.618 -9.460 1.00 0.00 O ATOM 355 CB PHE A 22 7.077 -0.051 -8.328 1.00 0.00 C ATOM 356 CG PHE A 22 6.753 -1.095 -7.304 1.00 0.00 C ATOM 357 CD1 PHE A 22 7.714 -2.012 -6.907 1.00 0.00 C ATOM 358 CD2 PHE A 22 5.492 -1.170 -6.745 1.00 0.00 C ATOM 359 CE1 PHE A 22 7.423 -2.979 -5.967 1.00 0.00 C ATOM 360 CE2 PHE A 22 5.194 -2.136 -5.805 1.00 0.00 C ATOM 361 CZ PHE A 22 6.159 -3.043 -5.417 1.00 0.00 C ATOM 0 H PHE A 22 6.029 2.347 -8.508 1.00 0.00 H new ATOM 0 HA PHE A 22 7.998 1.055 -6.731 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.176 0.177 -8.897 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.803 -0.460 -9.031 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.703 -1.969 -7.339 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.731 -0.465 -7.047 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.182 -3.684 -5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.205 -2.182 -5.373 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.925 -3.801 -4.684 1.00 0.00 H new ATOM 371 N PRO A 23 9.992 1.207 -8.419 1.00 0.00 N ATOM 372 CA PRO A 23 11.124 1.489 -9.306 1.00 0.00 C ATOM 373 C PRO A 23 10.814 1.075 -10.743 1.00 0.00 C ATOM 374 O PRO A 23 11.373 1.616 -11.697 1.00 0.00 O ATOM 375 CB PRO A 23 12.266 0.639 -8.732 1.00 0.00 C ATOM 376 CG PRO A 23 11.606 -0.358 -7.840 1.00 0.00 C ATOM 377 CD PRO A 23 10.368 0.311 -7.318 1.00 0.00 C ATOM 0 HA PRO A 23 11.366 2.551 -9.346 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.826 0.146 -9.526 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.974 1.255 -8.177 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.357 -1.267 -8.387 1.00 0.00 H new ATOM 0 HG3 PRO A 23 12.267 -0.649 -7.023 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.581 -0.410 -7.097 1.00 0.00 H new ATOM 0 HD3 PRO A 23 10.563 0.861 -6.398 1.00 0.00 H new ATOM 385 N SER A 24 9.914 0.104 -10.874 1.00 0.00 N ATOM 386 CA SER A 24 9.440 -0.346 -12.171 1.00 0.00 C ATOM 387 C SER A 24 8.609 0.743 -12.843 1.00 0.00 C ATOM 388 O SER A 24 8.947 1.213 -13.931 1.00 0.00 O ATOM 389 CB SER A 24 8.588 -1.606 -12.005 1.00 0.00 C ATOM 390 OG SER A 24 9.214 -2.541 -11.141 1.00 0.00 O ATOM 0 H SER A 24 9.497 -0.389 -10.084 1.00 0.00 H new ATOM 0 HA SER A 24 10.304 -0.569 -12.797 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.610 -1.336 -11.606 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.419 -2.064 -12.979 1.00 0.00 H new ATOM 0 HG SER A 24 8.533 -3.115 -10.732 1.00 0.00 H new ATOM 396 N LYS A 25 7.533 1.158 -12.178 1.00 0.00 N ATOM 397 CA LYS A 25 6.595 2.106 -12.760 1.00 0.00 C ATOM 398 C LYS A 25 5.642 2.653 -11.705 1.00 0.00 C ATOM 399 O LYS A 25 5.635 2.203 -10.556 1.00 0.00 O ATOM 400 CB LYS A 25 5.783 1.427 -13.864 1.00 0.00 C ATOM 401 CG LYS A 25 4.895 0.307 -13.348 1.00 0.00 C ATOM 402 CD LYS A 25 4.234 -0.460 -14.478 1.00 0.00 C ATOM 403 CE LYS A 25 5.259 -1.185 -15.334 1.00 0.00 C ATOM 404 NZ LYS A 25 4.616 -2.043 -16.360 1.00 0.00 N ATOM 0 H LYS A 25 7.292 0.851 -11.236 1.00 0.00 H new ATOM 0 HA LYS A 25 7.170 2.933 -13.176 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.164 2.173 -14.363 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.465 1.026 -14.614 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.490 -0.378 -12.744 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.128 0.724 -12.695 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.528 -1.181 -14.066 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.661 0.228 -15.099 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.904 -0.456 -15.823 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.896 -1.797 -14.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.349 -2.520 -16.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.020 -2.756 -15.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.028 -1.455 -16.985 1.00 0.00 H new ATOM 418 N GLN A 26 4.845 3.625 -12.117 1.00 0.00 N ATOM 419 CA GLN A 26 3.796 4.186 -11.286 1.00 0.00 C ATOM 420 C GLN A 26 2.449 3.627 -11.729 1.00 0.00 C ATOM 421 O GLN A 26 2.103 3.705 -12.908 1.00 0.00 O ATOM 422 CB GLN A 26 3.801 5.709 -11.430 1.00 0.00 C ATOM 423 CG GLN A 26 2.734 6.424 -10.619 1.00 0.00 C ATOM 424 CD GLN A 26 2.571 7.871 -11.039 1.00 0.00 C ATOM 425 OE1 GLN A 26 2.766 8.214 -12.204 1.00 0.00 O ATOM 426 NE2 GLN A 26 2.231 8.735 -10.098 1.00 0.00 N ATOM 0 H GLN A 26 4.909 4.048 -13.043 1.00 0.00 H new ATOM 0 HA GLN A 26 3.968 3.922 -10.242 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.779 6.086 -11.131 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.670 5.962 -12.482 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.783 5.904 -10.735 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.994 6.381 -9.561 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.077 8.414 -9.142 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.122 9.723 -10.328 1.00 0.00 H new ATOM 435 N PHE A 27 1.695 3.060 -10.800 1.00 0.00 N ATOM 436 CA PHE A 27 0.386 2.510 -11.128 1.00 0.00 C ATOM 437 C PHE A 27 -0.598 2.733 -9.985 1.00 0.00 C ATOM 438 O PHE A 27 -0.196 3.039 -8.864 1.00 0.00 O ATOM 439 CB PHE A 27 0.487 1.018 -11.485 1.00 0.00 C ATOM 440 CG PHE A 27 1.034 0.137 -10.391 1.00 0.00 C ATOM 441 CD1 PHE A 27 2.401 -0.017 -10.221 1.00 0.00 C ATOM 442 CD2 PHE A 27 0.177 -0.546 -9.544 1.00 0.00 C ATOM 443 CE1 PHE A 27 2.902 -0.836 -9.227 1.00 0.00 C ATOM 444 CE2 PHE A 27 0.672 -1.364 -8.545 1.00 0.00 C ATOM 445 CZ PHE A 27 2.035 -1.509 -8.386 1.00 0.00 C ATOM 0 H PHE A 27 1.963 2.968 -9.820 1.00 0.00 H new ATOM 0 HA PHE A 27 0.010 3.037 -12.005 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.504 0.658 -11.760 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.120 0.913 -12.366 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.083 0.509 -10.873 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.891 -0.438 -9.665 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.969 -0.950 -9.107 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.007 -1.889 -7.890 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.424 -2.147 -7.606 1.00 0.00 H new ATOM 455 N THR A 28 -1.884 2.594 -10.276 1.00 0.00 N ATOM 456 CA THR A 28 -2.926 2.832 -9.286 1.00 0.00 C ATOM 457 C THR A 28 -3.623 1.525 -8.925 1.00 0.00 C ATOM 458 O THR A 28 -3.818 0.658 -9.780 1.00 0.00 O ATOM 459 CB THR A 28 -3.972 3.834 -9.810 1.00 0.00 C ATOM 460 OG1 THR A 28 -3.316 4.889 -10.530 1.00 0.00 O ATOM 461 CG2 THR A 28 -4.782 4.432 -8.670 1.00 0.00 C ATOM 0 H THR A 28 -2.232 2.316 -11.194 1.00 0.00 H new ATOM 0 HA THR A 28 -2.449 3.251 -8.400 1.00 0.00 H new ATOM 0 HB THR A 28 -4.651 3.297 -10.472 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.985 5.523 -10.863 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.512 5.135 -9.072 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.301 3.636 -8.136 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.115 4.954 -7.984 1.00 0.00 H new ATOM 469 N VAL A 29 -3.982 1.379 -7.659 1.00 0.00 N ATOM 470 CA VAL A 29 -4.661 0.176 -7.189 1.00 0.00 C ATOM 471 C VAL A 29 -5.911 0.549 -6.395 1.00 0.00 C ATOM 472 O VAL A 29 -5.940 1.583 -5.724 1.00 0.00 O ATOM 473 CB VAL A 29 -3.731 -0.692 -6.302 1.00 0.00 C ATOM 474 CG1 VAL A 29 -4.375 -2.028 -5.965 1.00 0.00 C ATOM 475 CG2 VAL A 29 -2.387 -0.913 -6.976 1.00 0.00 C ATOM 0 H VAL A 29 -3.815 2.078 -6.936 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.942 -0.405 -8.067 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.568 -0.148 -5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.697 -2.612 -5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.307 -1.857 -5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.583 -2.574 -6.885 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.754 -1.525 -6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.537 -1.422 -7.928 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.905 0.049 -7.151 1.00 0.00 H new ATOM 485 N GLU A 30 -6.947 -0.275 -6.490 1.00 0.00 N ATOM 486 CA GLU A 30 -8.147 -0.076 -5.691 1.00 0.00 C ATOM 487 C GLU A 30 -8.017 -0.791 -4.365 1.00 0.00 C ATOM 488 O GLU A 30 -7.873 -2.013 -4.314 1.00 0.00 O ATOM 489 CB GLU A 30 -9.392 -0.595 -6.401 1.00 0.00 C ATOM 490 CG GLU A 30 -9.695 0.112 -7.701 1.00 0.00 C ATOM 491 CD GLU A 30 -10.933 -0.440 -8.373 1.00 0.00 C ATOM 492 OE1 GLU A 30 -10.874 -1.564 -8.914 1.00 0.00 O ATOM 493 OE2 GLU A 30 -11.978 0.241 -8.348 1.00 0.00 O ATOM 0 H GLU A 30 -6.980 -1.084 -7.110 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.253 0.998 -5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.268 -1.660 -6.598 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.248 -0.491 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.830 1.177 -7.511 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.843 0.014 -8.374 1.00 0.00 H new ATOM 500 N VAL A 31 -8.054 -0.027 -3.300 1.00 0.00 N ATOM 501 CA VAL A 31 -8.002 -0.593 -1.965 1.00 0.00 C ATOM 502 C VAL A 31 -9.046 0.071 -1.083 1.00 0.00 C ATOM 503 O VAL A 31 -9.445 1.208 -1.329 1.00 0.00 O ATOM 504 CB VAL A 31 -6.602 -0.441 -1.323 1.00 0.00 C ATOM 505 CG1 VAL A 31 -5.533 -1.065 -2.207 1.00 0.00 C ATOM 506 CG2 VAL A 31 -6.285 1.020 -1.048 1.00 0.00 C ATOM 0 H VAL A 31 -8.120 0.990 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 31 -8.211 -1.659 -2.052 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.610 -0.970 -0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.557 -0.947 -1.736 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.745 -2.126 -2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.530 -0.570 -3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.296 1.099 -0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.303 1.579 -1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -7.029 1.432 -0.366 1.00 0.00 H new ATOM 516 N ASP A 32 -9.515 -0.646 -0.081 1.00 0.00 N ATOM 517 CA ASP A 32 -10.460 -0.080 0.872 1.00 0.00 C ATOM 518 C ASP A 32 -9.714 0.840 1.828 1.00 0.00 C ATOM 519 O ASP A 32 -8.534 0.628 2.091 1.00 0.00 O ATOM 520 CB ASP A 32 -11.159 -1.194 1.650 1.00 0.00 C ATOM 521 CG ASP A 32 -12.402 -0.709 2.365 1.00 0.00 C ATOM 522 OD1 ASP A 32 -12.274 0.033 3.360 1.00 0.00 O ATOM 523 OD2 ASP A 32 -13.514 -1.065 1.917 1.00 0.00 O ATOM 0 H ASP A 32 -9.261 -1.618 0.097 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.218 0.491 0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -11.428 -1.998 0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.466 -1.615 2.378 1.00 0.00 H new ATOM 528 N ARG A 33 -10.383 1.860 2.346 1.00 0.00 N ATOM 529 CA ARG A 33 -9.721 2.793 3.242 1.00 0.00 C ATOM 530 C ARG A 33 -9.542 2.166 4.622 1.00 0.00 C ATOM 531 O ARG A 33 -8.673 2.567 5.396 1.00 0.00 O ATOM 532 CB ARG A 33 -10.500 4.107 3.346 1.00 0.00 C ATOM 533 CG ARG A 33 -9.680 5.224 3.969 1.00 0.00 C ATOM 534 CD ARG A 33 -10.416 6.553 3.968 1.00 0.00 C ATOM 535 NE ARG A 33 -9.532 7.647 4.378 1.00 0.00 N ATOM 536 CZ ARG A 33 -9.945 8.783 4.935 1.00 0.00 C ATOM 537 NH1 ARG A 33 -11.239 9.009 5.117 1.00 0.00 N ATOM 538 NH2 ARG A 33 -9.055 9.703 5.290 1.00 0.00 N ATOM 0 H ARG A 33 -11.367 2.060 2.165 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.738 3.019 2.829 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.826 4.412 2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.399 3.946 3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.424 4.955 4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.743 5.331 3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.809 6.753 2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.270 6.499 4.643 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.530 7.530 4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.924 8.310 4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.549 9.882 5.544 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.061 9.537 5.135 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.366 10.575 5.717 1.00 0.00 H new ATOM 552 N THR A 34 -10.363 1.167 4.920 1.00 0.00 N ATOM 553 CA THR A 34 -10.249 0.442 6.174 1.00 0.00 C ATOM 554 C THR A 34 -9.469 -0.853 5.966 1.00 0.00 C ATOM 555 O THR A 34 -9.464 -1.737 6.824 1.00 0.00 O ATOM 556 CB THR A 34 -11.636 0.135 6.785 1.00 0.00 C ATOM 557 OG1 THR A 34 -12.470 -0.578 5.854 1.00 0.00 O ATOM 558 CG2 THR A 34 -12.327 1.421 7.210 1.00 0.00 C ATOM 0 H THR A 34 -11.113 0.842 4.310 1.00 0.00 H new ATOM 0 HA THR A 34 -9.710 1.079 6.876 1.00 0.00 H new ATOM 0 HB THR A 34 -11.479 -0.495 7.660 1.00 0.00 H new ATOM 0 HG1 THR A 34 -12.600 -0.035 5.049 1.00 0.00 H new ATOM 0 HG21 THR A 34 -13.302 1.186 7.638 1.00 0.00 H new ATOM 0 HG22 THR A 34 -11.718 1.932 7.955 1.00 0.00 H new ATOM 0 HG23 THR A 34 -12.458 2.068 6.342 1.00 0.00 H new ATOM 566 N GLU A 35 -8.801 -0.945 4.820 1.00 0.00 N ATOM 567 CA GLU A 35 -8.016 -2.121 4.475 1.00 0.00 C ATOM 568 C GLU A 35 -6.752 -2.183 5.322 1.00 0.00 C ATOM 569 O GLU A 35 -6.185 -1.151 5.680 1.00 0.00 O ATOM 570 CB GLU A 35 -7.644 -2.076 2.992 1.00 0.00 C ATOM 571 CG GLU A 35 -7.157 -3.399 2.428 1.00 0.00 C ATOM 572 CD GLU A 35 -8.264 -4.427 2.333 1.00 0.00 C ATOM 573 OE1 GLU A 35 -8.658 -4.982 3.374 1.00 0.00 O ATOM 574 OE2 GLU A 35 -8.737 -4.692 1.207 1.00 0.00 O ATOM 0 H GLU A 35 -8.789 -0.212 4.111 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.613 -3.012 4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.513 -1.750 2.421 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.867 -1.325 2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.731 -3.234 1.438 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.357 -3.787 3.058 1.00 0.00 H new ATOM 581 N THR A 36 -6.324 -3.392 5.648 1.00 0.00 N ATOM 582 CA THR A 36 -5.102 -3.590 6.414 1.00 0.00 C ATOM 583 C THR A 36 -3.870 -3.540 5.514 1.00 0.00 C ATOM 584 O THR A 36 -3.962 -3.799 4.311 1.00 0.00 O ATOM 585 CB THR A 36 -5.139 -4.935 7.155 1.00 0.00 C ATOM 586 OG1 THR A 36 -5.771 -5.927 6.331 1.00 0.00 O ATOM 587 CG2 THR A 36 -5.886 -4.804 8.474 1.00 0.00 C ATOM 0 H THR A 36 -6.806 -4.254 5.394 1.00 0.00 H new ATOM 0 HA THR A 36 -5.037 -2.780 7.140 1.00 0.00 H new ATOM 0 HB THR A 36 -4.115 -5.241 7.369 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.791 -6.783 6.807 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.900 -5.768 8.982 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.385 -4.069 9.104 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.909 -4.480 8.282 1.00 0.00 H new ATOM 595 N VAL A 37 -2.719 -3.221 6.100 1.00 0.00 N ATOM 596 CA VAL A 37 -1.467 -3.137 5.353 1.00 0.00 C ATOM 597 C VAL A 37 -1.105 -4.497 4.762 1.00 0.00 C ATOM 598 O VAL A 37 -0.576 -4.584 3.648 1.00 0.00 O ATOM 599 CB VAL A 37 -0.315 -2.630 6.247 1.00 0.00 C ATOM 600 CG1 VAL A 37 0.991 -2.549 5.467 1.00 0.00 C ATOM 601 CG2 VAL A 37 -0.661 -1.273 6.838 1.00 0.00 C ATOM 0 H VAL A 37 -2.627 -3.015 7.095 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.612 -2.423 4.543 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.180 -3.344 7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.784 -2.189 6.122 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.252 -3.538 5.091 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.872 -1.862 4.629 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.161 -0.929 7.466 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.827 -0.557 6.033 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.566 -1.358 7.440 1.00 0.00 H new ATOM 611 N SER A 38 -1.408 -5.552 5.506 1.00 0.00 N ATOM 612 CA SER A 38 -1.200 -6.915 5.038 1.00 0.00 C ATOM 613 C SER A 38 -1.967 -7.151 3.739 1.00 0.00 C ATOM 614 O SER A 38 -1.453 -7.753 2.794 1.00 0.00 O ATOM 615 CB SER A 38 -1.664 -7.913 6.102 1.00 0.00 C ATOM 616 OG SER A 38 -1.121 -9.202 5.874 1.00 0.00 O ATOM 0 H SER A 38 -1.802 -5.488 6.445 1.00 0.00 H new ATOM 0 HA SER A 38 -0.136 -7.060 4.852 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.365 -7.560 7.089 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.753 -7.970 6.100 1.00 0.00 H new ATOM 0 HG SER A 38 -0.325 -9.325 6.432 1.00 0.00 H new ATOM 622 N SER A 39 -3.188 -6.633 3.683 1.00 0.00 N ATOM 623 CA SER A 39 -4.045 -6.833 2.532 1.00 0.00 C ATOM 624 C SER A 39 -3.642 -5.881 1.414 1.00 0.00 C ATOM 625 O SER A 39 -3.995 -6.080 0.248 1.00 0.00 O ATOM 626 CB SER A 39 -5.505 -6.614 2.925 1.00 0.00 C ATOM 627 OG SER A 39 -5.847 -7.400 4.054 1.00 0.00 O ATOM 0 H SER A 39 -3.603 -6.071 4.426 1.00 0.00 H new ATOM 0 HA SER A 39 -3.933 -7.856 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.672 -5.560 3.146 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.154 -6.871 2.088 1.00 0.00 H new ATOM 0 HG SER A 39 -5.841 -6.839 4.857 1.00 0.00 H new ATOM 633 N LEU A 40 -2.909 -4.841 1.786 1.00 0.00 N ATOM 634 CA LEU A 40 -2.392 -3.886 0.827 1.00 0.00 C ATOM 635 C LEU A 40 -1.250 -4.517 0.042 1.00 0.00 C ATOM 636 O LEU A 40 -1.265 -4.533 -1.189 1.00 0.00 O ATOM 637 CB LEU A 40 -1.900 -2.625 1.543 1.00 0.00 C ATOM 638 CG LEU A 40 -1.683 -1.419 0.637 1.00 0.00 C ATOM 639 CD1 LEU A 40 -3.000 -1.010 0.018 1.00 0.00 C ATOM 640 CD2 LEU A 40 -1.074 -0.263 1.412 1.00 0.00 C ATOM 0 H LEU A 40 -2.660 -4.640 2.754 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.191 -3.606 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.622 -2.357 2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.963 -2.854 2.050 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.985 -1.692 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.845 -0.147 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.399 -1.838 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.707 -0.750 0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.928 0.586 0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.743 0.024 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.113 -0.568 1.825 1.00 0.00 H new ATOM 652 N LYS A 41 -0.276 -5.062 0.766 1.00 0.00 N ATOM 653 CA LYS A 41 0.860 -5.731 0.143 1.00 0.00 C ATOM 654 C LYS A 41 0.408 -6.981 -0.599 1.00 0.00 C ATOM 655 O LYS A 41 0.985 -7.343 -1.621 1.00 0.00 O ATOM 656 CB LYS A 41 1.918 -6.103 1.184 1.00 0.00 C ATOM 657 CG LYS A 41 2.666 -4.913 1.760 1.00 0.00 C ATOM 658 CD LYS A 41 3.767 -5.363 2.706 1.00 0.00 C ATOM 659 CE LYS A 41 4.576 -4.190 3.229 1.00 0.00 C ATOM 660 NZ LYS A 41 5.655 -4.633 4.150 1.00 0.00 N ATOM 0 H LYS A 41 -0.252 -5.053 1.786 1.00 0.00 H new ATOM 0 HA LYS A 41 1.302 -5.035 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.437 -6.645 1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.637 -6.785 0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.097 -4.324 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.969 -4.264 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.327 -5.904 3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.428 -6.059 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.013 -3.647 2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.916 -3.496 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.120 -3.801 4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.247 -5.216 4.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.354 -5.193 3.622 1.00 0.00 H new ATOM 674 N ASP A 42 -0.622 -7.634 -0.070 1.00 0.00 N ATOM 675 CA ASP A 42 -1.216 -8.797 -0.724 1.00 0.00 C ATOM 676 C ASP A 42 -1.628 -8.449 -2.152 1.00 0.00 C ATOM 677 O ASP A 42 -1.259 -9.140 -3.106 1.00 0.00 O ATOM 678 CB ASP A 42 -2.428 -9.287 0.076 1.00 0.00 C ATOM 679 CG ASP A 42 -3.114 -10.483 -0.554 1.00 0.00 C ATOM 680 OD1 ASP A 42 -2.550 -11.596 -0.497 1.00 0.00 O ATOM 681 OD2 ASP A 42 -4.233 -10.323 -1.079 1.00 0.00 O ATOM 0 H ASP A 42 -1.064 -7.377 0.812 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.475 -9.595 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.108 -9.549 1.084 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.146 -8.473 0.171 1.00 0.00 H new ATOM 686 N LYS A 43 -2.365 -7.349 -2.290 1.00 0.00 N ATOM 687 CA LYS A 43 -2.810 -6.873 -3.599 1.00 0.00 C ATOM 688 C LYS A 43 -1.620 -6.525 -4.493 1.00 0.00 C ATOM 689 O LYS A 43 -1.573 -6.925 -5.658 1.00 0.00 O ATOM 690 CB LYS A 43 -3.709 -5.644 -3.449 1.00 0.00 C ATOM 691 CG LYS A 43 -5.008 -5.911 -2.711 1.00 0.00 C ATOM 692 CD LYS A 43 -5.813 -4.634 -2.548 1.00 0.00 C ATOM 693 CE LYS A 43 -7.105 -4.875 -1.783 1.00 0.00 C ATOM 694 NZ LYS A 43 -6.859 -5.491 -0.453 1.00 0.00 N ATOM 0 H LYS A 43 -2.668 -6.768 -1.508 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.376 -7.679 -4.066 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.157 -4.866 -2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.941 -5.254 -4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.596 -6.649 -3.257 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.793 -6.337 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.213 -3.891 -2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.044 -4.222 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.631 -3.929 -1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.757 -5.524 -2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.690 -5.347 0.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.687 -6.510 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.028 -5.047 -0.013 1.00 0.00 H new ATOM 708 N ILE A 44 -0.664 -5.780 -3.939 1.00 0.00 N ATOM 709 CA ILE A 44 0.523 -5.361 -4.678 1.00 0.00 C ATOM 710 C ILE A 44 1.322 -6.561 -5.172 1.00 0.00 C ATOM 711 O ILE A 44 1.815 -6.556 -6.294 1.00 0.00 O ATOM 712 CB ILE A 44 1.423 -4.449 -3.817 1.00 0.00 C ATOM 713 CG1 ILE A 44 0.636 -3.220 -3.354 1.00 0.00 C ATOM 714 CG2 ILE A 44 2.652 -4.024 -4.603 1.00 0.00 C ATOM 715 CD1 ILE A 44 1.427 -2.292 -2.461 1.00 0.00 C ATOM 0 H ILE A 44 -0.691 -5.453 -2.973 1.00 0.00 H new ATOM 0 HA ILE A 44 0.179 -4.795 -5.544 1.00 0.00 H new ATOM 0 HB ILE A 44 1.750 -5.007 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.297 -2.666 -4.229 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.256 -3.550 -2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.277 -3.381 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.219 -4.907 -4.897 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.343 -3.478 -5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.804 -1.445 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.744 -2.829 -1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.305 -1.931 -2.997 1.00 0.00 H new ATOM 727 N HIS A 45 1.425 -7.598 -4.349 1.00 0.00 N ATOM 728 CA HIS A 45 2.157 -8.802 -4.737 1.00 0.00 C ATOM 729 C HIS A 45 1.461 -9.522 -5.889 1.00 0.00 C ATOM 730 O HIS A 45 2.103 -10.194 -6.693 1.00 0.00 O ATOM 731 CB HIS A 45 2.324 -9.755 -3.550 1.00 0.00 C ATOM 732 CG HIS A 45 3.097 -10.993 -3.899 1.00 0.00 C ATOM 733 ND1 HIS A 45 4.444 -10.986 -4.194 1.00 0.00 N ATOM 734 CD2 HIS A 45 2.692 -12.275 -4.038 1.00 0.00 C ATOM 735 CE1 HIS A 45 4.830 -12.212 -4.503 1.00 0.00 C ATOM 736 NE2 HIS A 45 3.785 -13.013 -4.415 1.00 0.00 N ATOM 0 H HIS A 45 1.015 -7.632 -3.416 1.00 0.00 H new ATOM 0 HA HIS A 45 3.146 -8.487 -5.070 1.00 0.00 H new ATOM 0 HB2 HIS A 45 2.832 -9.232 -2.740 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.340 -10.040 -3.178 1.00 0.00 H new ATOM 0 HD1 HIS A 45 5.048 -10.164 -4.177 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.691 -12.650 -3.881 1.00 0.00 H new ATOM 0 HE1 HIS A 45 5.831 -12.508 -4.780 1.00 0.00 H new ATOM 745 N ILE A 46 0.145 -9.403 -5.946 1.00 0.00 N ATOM 746 CA ILE A 46 -0.622 -9.996 -7.032 1.00 0.00 C ATOM 747 C ILE A 46 -0.398 -9.226 -8.336 1.00 0.00 C ATOM 748 O ILE A 46 -0.357 -9.811 -9.419 1.00 0.00 O ATOM 749 CB ILE A 46 -2.125 -10.036 -6.677 1.00 0.00 C ATOM 750 CG1 ILE A 46 -2.336 -10.890 -5.424 1.00 0.00 C ATOM 751 CG2 ILE A 46 -2.946 -10.583 -7.838 1.00 0.00 C ATOM 752 CD1 ILE A 46 -3.735 -10.816 -4.861 1.00 0.00 C ATOM 0 H ILE A 46 -0.415 -8.903 -5.255 1.00 0.00 H new ATOM 0 HA ILE A 46 -0.275 -11.019 -7.175 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.463 -9.019 -6.479 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.105 -11.929 -5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.629 -10.573 -4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.000 -10.601 -7.562 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.810 -9.946 -8.712 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.616 -11.595 -8.072 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.805 -11.448 -3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.964 -9.785 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.447 -11.162 -5.610 1.00 0.00 H new ATOM 764 N VAL A 47 -0.229 -7.913 -8.221 1.00 0.00 N ATOM 765 CA VAL A 47 0.010 -7.066 -9.387 1.00 0.00 C ATOM 766 C VAL A 47 1.479 -7.114 -9.812 1.00 0.00 C ATOM 767 O VAL A 47 1.799 -7.445 -10.955 1.00 0.00 O ATOM 768 CB VAL A 47 -0.389 -5.598 -9.114 1.00 0.00 C ATOM 769 CG1 VAL A 47 -0.121 -4.731 -10.335 1.00 0.00 C ATOM 770 CG2 VAL A 47 -1.850 -5.506 -8.703 1.00 0.00 C ATOM 0 H VAL A 47 -0.253 -7.411 -7.333 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.612 -7.457 -10.192 1.00 0.00 H new ATOM 0 HB VAL A 47 0.222 -5.227 -8.291 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -0.409 -3.702 -10.121 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.940 -4.767 -10.581 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -0.702 -5.102 -11.179 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.110 -4.464 -8.516 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.478 -5.899 -9.502 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -2.010 -6.089 -7.796 1.00 0.00 H new ATOM 780 N GLU A 48 2.362 -6.790 -8.881 1.00 0.00 N ATOM 781 CA GLU A 48 3.793 -6.747 -9.146 1.00 0.00 C ATOM 782 C GLU A 48 4.424 -8.118 -8.898 1.00 0.00 C ATOM 783 O GLU A 48 3.725 -9.094 -8.640 1.00 0.00 O ATOM 784 CB GLU A 48 4.448 -5.682 -8.255 1.00 0.00 C ATOM 785 CG GLU A 48 4.997 -4.478 -9.015 1.00 0.00 C ATOM 786 CD GLU A 48 6.198 -4.796 -9.899 1.00 0.00 C ATOM 787 OE1 GLU A 48 6.419 -5.979 -10.226 1.00 0.00 O ATOM 788 OE2 GLU A 48 6.913 -3.851 -10.299 1.00 0.00 O ATOM 0 H GLU A 48 2.109 -6.550 -7.923 1.00 0.00 H new ATOM 0 HA GLU A 48 3.955 -6.484 -10.191 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.715 -5.334 -7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.260 -6.144 -7.694 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.204 -4.060 -9.635 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.281 -3.708 -8.298 1.00 0.00 H new ATOM 795 N ASN A 49 5.740 -8.191 -8.996 1.00 0.00 N ATOM 796 CA ASN A 49 6.458 -9.444 -8.785 1.00 0.00 C ATOM 797 C ASN A 49 7.106 -9.479 -7.408 1.00 0.00 C ATOM 798 O ASN A 49 7.429 -10.549 -6.893 1.00 0.00 O ATOM 799 CB ASN A 49 7.541 -9.631 -9.850 1.00 0.00 C ATOM 800 CG ASN A 49 6.981 -9.813 -11.246 1.00 0.00 C ATOM 801 OD1 ASN A 49 6.678 -10.931 -11.663 1.00 0.00 O ATOM 802 ND2 ASN A 49 6.851 -8.721 -11.982 1.00 0.00 N ATOM 0 H ASN A 49 6.338 -7.396 -9.221 1.00 0.00 H new ATOM 0 HA ASN A 49 5.731 -10.253 -8.858 1.00 0.00 H new ATOM 0 HB2 ASN A 49 8.203 -8.765 -9.841 1.00 0.00 H new ATOM 0 HB3 ASN A 49 8.148 -10.499 -9.593 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.488 -8.787 -12.933 1.00 0.00 H new ATOM 0 HD22 ASN A 49 7.114 -7.813 -11.598 1.00 0.00 H new ATOM 809 N THR A 50 7.288 -8.307 -6.822 1.00 0.00 N ATOM 810 CA THR A 50 8.017 -8.171 -5.577 1.00 0.00 C ATOM 811 C THR A 50 7.346 -8.922 -4.424 1.00 0.00 C ATOM 812 O THR A 50 6.139 -8.798 -4.192 1.00 0.00 O ATOM 813 CB THR A 50 8.166 -6.688 -5.203 1.00 0.00 C ATOM 814 OG1 THR A 50 8.599 -5.946 -6.350 1.00 0.00 O ATOM 815 CG2 THR A 50 9.174 -6.512 -4.079 1.00 0.00 C ATOM 0 H THR A 50 6.935 -7.427 -7.197 1.00 0.00 H new ATOM 0 HA THR A 50 9.000 -8.614 -5.737 1.00 0.00 H new ATOM 0 HB THR A 50 7.198 -6.319 -4.864 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.369 -5.390 -6.108 1.00 0.00 H new ATOM 0 HG21 THR A 50 9.262 -5.454 -3.832 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.839 -7.063 -3.200 1.00 0.00 H new ATOM 0 HG23 THR A 50 10.144 -6.892 -4.398 1.00 0.00 H new ATOM 823 N PRO A 51 8.129 -9.749 -3.721 1.00 0.00 N ATOM 824 CA PRO A 51 7.690 -10.428 -2.498 1.00 0.00 C ATOM 825 C PRO A 51 7.217 -9.445 -1.427 1.00 0.00 C ATOM 826 O PRO A 51 7.757 -8.342 -1.300 1.00 0.00 O ATOM 827 CB PRO A 51 8.947 -11.156 -2.015 1.00 0.00 C ATOM 828 CG PRO A 51 9.820 -11.281 -3.215 1.00 0.00 C ATOM 829 CD PRO A 51 9.506 -10.103 -4.093 1.00 0.00 C ATOM 0 HA PRO A 51 6.843 -11.087 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 51 9.445 -10.596 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.700 -12.136 -1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.872 -11.284 -2.931 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.628 -12.218 -3.739 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.194 -9.276 -3.915 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.582 -10.359 -5.150 1.00 0.00 H new ATOM 837 N ILE A 52 6.230 -9.862 -0.644 1.00 0.00 N ATOM 838 CA ILE A 52 5.658 -9.020 0.403 1.00 0.00 C ATOM 839 C ILE A 52 6.702 -8.676 1.471 1.00 0.00 C ATOM 840 O ILE A 52 6.679 -7.588 2.051 1.00 0.00 O ATOM 841 CB ILE A 52 4.432 -9.711 1.051 1.00 0.00 C ATOM 842 CG1 ILE A 52 3.298 -9.831 0.023 1.00 0.00 C ATOM 843 CG2 ILE A 52 3.958 -8.958 2.291 1.00 0.00 C ATOM 844 CD1 ILE A 52 2.037 -10.474 0.563 1.00 0.00 C ATOM 0 H ILE A 52 5.805 -10.786 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 52 5.330 -8.090 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 52 4.731 -10.709 1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 52 3.054 -8.836 -0.350 1.00 0.00 H new ATOM 0 HG13 ILE A 52 3.654 -10.413 -0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.097 -9.470 2.720 1.00 0.00 H new ATOM 0 HG22 ILE A 52 4.763 -8.923 3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 52 3.675 -7.942 2.014 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.286 -10.521 -0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.263 -11.483 0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.654 -9.882 1.394 1.00 0.00 H new ATOM 856 N LYS A 53 7.629 -9.597 1.705 1.00 0.00 N ATOM 857 CA LYS A 53 8.696 -9.387 2.684 1.00 0.00 C ATOM 858 C LYS A 53 9.780 -8.452 2.148 1.00 0.00 C ATOM 859 O LYS A 53 10.591 -7.934 2.912 1.00 0.00 O ATOM 860 CB LYS A 53 9.336 -10.720 3.064 1.00 0.00 C ATOM 861 CG LYS A 53 8.385 -11.702 3.725 1.00 0.00 C ATOM 862 CD LYS A 53 9.073 -13.030 3.972 1.00 0.00 C ATOM 863 CE LYS A 53 8.141 -14.035 4.623 1.00 0.00 C ATOM 864 NZ LYS A 53 8.774 -15.373 4.741 1.00 0.00 N ATOM 0 H LYS A 53 7.666 -10.499 1.231 1.00 0.00 H new ATOM 0 HA LYS A 53 8.242 -8.926 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.750 -11.180 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.171 -10.530 3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.028 -11.291 4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.511 -11.852 3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 53 9.438 -13.432 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 53 9.943 -12.875 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 53 7.855 -13.679 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.226 -14.116 4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 8.108 -16.034 5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 9.024 -15.724 3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.634 -15.300 5.321 1.00 0.00 H new ATOM 878 N ARG A 54 9.791 -8.237 0.839 1.00 0.00 N ATOM 879 CA ARG A 54 10.878 -7.504 0.202 1.00 0.00 C ATOM 880 C ARG A 54 10.505 -6.041 -0.025 1.00 0.00 C ATOM 881 O ARG A 54 11.363 -5.161 -0.014 1.00 0.00 O ATOM 882 CB ARG A 54 11.235 -8.161 -1.131 1.00 0.00 C ATOM 883 CG ARG A 54 12.611 -7.788 -1.645 1.00 0.00 C ATOM 884 CD ARG A 54 12.893 -8.453 -2.978 1.00 0.00 C ATOM 885 NE ARG A 54 14.327 -8.526 -3.259 1.00 0.00 N ATOM 886 CZ ARG A 54 14.849 -8.984 -4.397 1.00 0.00 C ATOM 887 NH1 ARG A 54 14.060 -9.349 -5.403 1.00 0.00 N ATOM 888 NH2 ARG A 54 16.165 -9.067 -4.523 1.00 0.00 N ATOM 0 H ARG A 54 9.064 -8.558 0.200 1.00 0.00 H new ATOM 0 HA ARG A 54 11.741 -7.533 0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 54 11.180 -9.244 -1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 54 10.490 -7.880 -1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 54 12.682 -6.706 -1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 54 13.367 -8.086 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 54 12.471 -9.458 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 54 12.395 -7.898 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 54 14.971 -8.205 -2.536 1.00 0.00 H new ATOM 0 HH11 ARG A 54 13.047 -9.280 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.468 -9.698 -6.270 1.00 0.00 H new ATOM 0 HH21 ARG A 54 16.770 -8.782 -3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 54 16.573 -9.416 -5.390 1.00 0.00 H new ATOM 902 N MET A 55 9.228 -5.789 -0.248 1.00 0.00 N ATOM 903 CA MET A 55 8.757 -4.434 -0.516 1.00 0.00 C ATOM 904 C MET A 55 8.214 -3.769 0.746 1.00 0.00 C ATOM 905 O MET A 55 7.442 -4.368 1.500 1.00 0.00 O ATOM 906 CB MET A 55 7.686 -4.445 -1.611 1.00 0.00 C ATOM 907 CG MET A 55 6.505 -5.353 -1.314 1.00 0.00 C ATOM 908 SD MET A 55 5.286 -5.356 -2.638 1.00 0.00 S ATOM 909 CE MET A 55 4.120 -6.556 -2.013 1.00 0.00 C ATOM 0 H MET A 55 8.497 -6.500 -0.250 1.00 0.00 H new ATOM 0 HA MET A 55 9.611 -3.851 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 55 7.321 -3.428 -1.758 1.00 0.00 H new ATOM 0 HB3 MET A 55 8.144 -4.758 -2.549 1.00 0.00 H new ATOM 0 HG2 MET A 55 6.864 -6.370 -1.153 1.00 0.00 H new ATOM 0 HG3 MET A 55 6.029 -5.033 -0.387 1.00 0.00 H new ATOM 0 HE1 MET A 55 3.220 -6.543 -2.628 1.00 0.00 H new ATOM 0 HE2 MET A 55 4.568 -7.549 -2.045 1.00 0.00 H new ATOM 0 HE3 MET A 55 3.860 -6.309 -0.984 1.00 0.00 H new ATOM 919 N GLN A 56 8.630 -2.532 0.979 1.00 0.00 N ATOM 920 CA GLN A 56 8.137 -1.773 2.113 1.00 0.00 C ATOM 921 C GLN A 56 7.323 -0.582 1.624 1.00 0.00 C ATOM 922 O GLN A 56 7.661 0.038 0.618 1.00 0.00 O ATOM 923 CB GLN A 56 9.288 -1.284 2.989 1.00 0.00 C ATOM 924 CG GLN A 56 8.852 -0.956 4.406 1.00 0.00 C ATOM 925 CD GLN A 56 8.379 -2.186 5.155 1.00 0.00 C ATOM 926 OE1 GLN A 56 7.206 -2.557 5.093 1.00 0.00 O ATOM 927 NE2 GLN A 56 9.288 -2.823 5.874 1.00 0.00 N ATOM 0 H GLN A 56 9.306 -2.036 0.398 1.00 0.00 H new ATOM 0 HA GLN A 56 7.504 -2.428 2.712 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.064 -2.048 3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 56 9.732 -0.397 2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 56 9.683 -0.501 4.945 1.00 0.00 H new ATOM 0 HG3 GLN A 56 8.050 -0.219 4.377 1.00 0.00 H new ATOM 0 HE21 GLN A 56 10.249 -2.483 5.898 1.00 0.00 H new ATOM 0 HE22 GLN A 56 9.028 -3.655 6.404 1.00 0.00 H new ATOM 936 N LEU A 57 6.261 -0.264 2.345 1.00 0.00 N ATOM 937 CA LEU A 57 5.359 0.806 1.948 1.00 0.00 C ATOM 938 C LEU A 57 5.664 2.079 2.728 1.00 0.00 C ATOM 939 O LEU A 57 5.788 2.049 3.953 1.00 0.00 O ATOM 940 CB LEU A 57 3.912 0.378 2.196 1.00 0.00 C ATOM 941 CG LEU A 57 3.511 -0.964 1.578 1.00 0.00 C ATOM 942 CD1 LEU A 57 2.124 -1.365 2.046 1.00 0.00 C ATOM 943 CD2 LEU A 57 3.561 -0.901 0.059 1.00 0.00 C ATOM 0 H LEU A 57 6.001 -0.734 3.212 1.00 0.00 H new ATOM 0 HA LEU A 57 5.500 1.008 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 57 3.745 0.328 3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 57 3.250 1.151 1.806 1.00 0.00 H new ATOM 0 HG LEU A 57 4.225 -1.718 1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.851 -2.321 1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.119 -1.458 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.404 -0.605 1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.272 -1.867 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 57 2.873 -0.133 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.574 -0.657 -0.262 1.00 0.00 H new ATOM 955 N TYR A 58 5.803 3.187 2.020 1.00 0.00 N ATOM 956 CA TYR A 58 6.067 4.469 2.655 1.00 0.00 C ATOM 957 C TYR A 58 5.013 5.491 2.267 1.00 0.00 C ATOM 958 O TYR A 58 4.807 5.772 1.084 1.00 0.00 O ATOM 959 CB TYR A 58 7.456 4.984 2.271 1.00 0.00 C ATOM 960 CG TYR A 58 8.584 4.134 2.801 1.00 0.00 C ATOM 961 CD1 TYR A 58 8.974 2.976 2.143 1.00 0.00 C ATOM 962 CD2 TYR A 58 9.250 4.485 3.965 1.00 0.00 C ATOM 963 CE1 TYR A 58 9.999 2.192 2.631 1.00 0.00 C ATOM 964 CE2 TYR A 58 10.279 3.708 4.458 1.00 0.00 C ATOM 965 CZ TYR A 58 10.647 2.561 3.788 1.00 0.00 C ATOM 966 OH TYR A 58 11.664 1.777 4.281 1.00 0.00 O ATOM 0 H TYR A 58 5.737 3.226 1.003 1.00 0.00 H new ATOM 0 HA TYR A 58 6.030 4.322 3.734 1.00 0.00 H new ATOM 0 HB2 TYR A 58 7.529 5.033 1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 58 7.573 6.001 2.644 1.00 0.00 H new ATOM 0 HD1 TYR A 58 8.467 2.684 1.235 1.00 0.00 H new ATOM 0 HD2 TYR A 58 8.959 5.380 4.494 1.00 0.00 H new ATOM 0 HE1 TYR A 58 10.291 1.293 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 58 10.793 3.997 5.363 1.00 0.00 H new ATOM 0 HH TYR A 58 11.607 1.744 5.259 1.00 0.00 H new ATOM 976 N TYR A 59 4.357 6.052 3.268 1.00 0.00 N ATOM 977 CA TYR A 59 3.319 7.042 3.048 1.00 0.00 C ATOM 978 C TYR A 59 3.724 8.375 3.660 1.00 0.00 C ATOM 979 O TYR A 59 3.813 8.502 4.880 1.00 0.00 O ATOM 980 CB TYR A 59 1.990 6.572 3.647 1.00 0.00 C ATOM 981 CG TYR A 59 0.883 7.596 3.535 1.00 0.00 C ATOM 982 CD1 TYR A 59 0.334 7.918 2.302 1.00 0.00 C ATOM 983 CD2 TYR A 59 0.389 8.242 4.661 1.00 0.00 C ATOM 984 CE1 TYR A 59 -0.675 8.854 2.192 1.00 0.00 C ATOM 985 CE2 TYR A 59 -0.621 9.180 4.560 1.00 0.00 C ATOM 986 CZ TYR A 59 -1.150 9.482 3.324 1.00 0.00 C ATOM 987 OH TYR A 59 -2.159 10.415 3.217 1.00 0.00 O ATOM 0 H TYR A 59 4.528 5.835 4.250 1.00 0.00 H new ATOM 0 HA TYR A 59 3.190 7.171 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.679 5.655 3.146 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.141 6.325 4.698 1.00 0.00 H new ATOM 0 HD1 TYR A 59 0.702 7.428 1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.801 8.007 5.631 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.090 9.093 1.224 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.994 9.674 5.445 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.379 10.762 4.107 1.00 0.00 H new ATOM 997 N SER A 60 4.000 9.353 2.800 1.00 0.00 N ATOM 998 CA SER A 60 4.351 10.702 3.236 1.00 0.00 C ATOM 999 C SER A 60 5.633 10.694 4.079 1.00 0.00 C ATOM 1000 O SER A 60 5.857 11.583 4.902 1.00 0.00 O ATOM 1001 CB SER A 60 3.186 11.315 4.026 1.00 0.00 C ATOM 1002 OG SER A 60 1.991 11.311 3.255 1.00 0.00 O ATOM 0 H SER A 60 3.987 9.234 1.787 1.00 0.00 H new ATOM 0 HA SER A 60 4.540 11.313 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.031 10.753 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 60 3.434 12.337 4.314 1.00 0.00 H new ATOM 0 HG SER A 60 1.336 10.712 3.670 1.00 0.00 H new ATOM 1008 N GLY A 61 6.485 9.703 3.839 1.00 0.00 N ATOM 1009 CA GLY A 61 7.710 9.573 4.600 1.00 0.00 C ATOM 1010 C GLY A 61 7.590 8.558 5.718 1.00 0.00 C ATOM 1011 O GLY A 61 8.595 8.105 6.266 1.00 0.00 O ATOM 0 H GLY A 61 6.346 8.985 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.520 9.280 3.932 1.00 0.00 H new ATOM 0 HA3 GLY A 61 7.978 10.542 5.020 1.00 0.00 H new ATOM 1015 N ILE A 62 6.360 8.189 6.049 1.00 0.00 N ATOM 1016 CA ILE A 62 6.101 7.248 7.128 1.00 0.00 C ATOM 1017 C ILE A 62 6.231 5.813 6.638 1.00 0.00 C ATOM 1018 O ILE A 62 5.560 5.411 5.684 1.00 0.00 O ATOM 1019 CB ILE A 62 4.688 7.447 7.721 1.00 0.00 C ATOM 1020 CG1 ILE A 62 4.517 8.884 8.224 1.00 0.00 C ATOM 1021 CG2 ILE A 62 4.438 6.452 8.846 1.00 0.00 C ATOM 1022 CD1 ILE A 62 3.125 9.186 8.737 1.00 0.00 C ATOM 0 H ILE A 62 5.521 8.531 5.581 1.00 0.00 H new ATOM 0 HA ILE A 62 6.843 7.439 7.903 1.00 0.00 H new ATOM 0 HB ILE A 62 3.954 7.268 6.935 1.00 0.00 H new ATOM 0 HG12 ILE A 62 5.237 9.069 9.021 1.00 0.00 H new ATOM 0 HG13 ILE A 62 4.754 9.574 7.414 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.438 6.606 9.252 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.520 5.437 8.458 1.00 0.00 H new ATOM 0 HG23 ILE A 62 5.177 6.600 9.634 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.079 10.221 9.076 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.401 9.034 7.936 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.891 8.521 9.568 1.00 0.00 H new ATOM 1034 N GLU A 63 7.101 5.052 7.285 1.00 0.00 N ATOM 1035 CA GLU A 63 7.269 3.645 6.966 1.00 0.00 C ATOM 1036 C GLU A 63 6.115 2.838 7.545 1.00 0.00 C ATOM 1037 O GLU A 63 5.933 2.779 8.766 1.00 0.00 O ATOM 1038 CB GLU A 63 8.607 3.128 7.507 1.00 0.00 C ATOM 1039 CG GLU A 63 8.855 1.653 7.225 1.00 0.00 C ATOM 1040 CD GLU A 63 10.245 1.207 7.628 1.00 0.00 C ATOM 1041 OE1 GLU A 63 10.468 0.925 8.823 1.00 0.00 O ATOM 1042 OE2 GLU A 63 11.129 1.135 6.749 1.00 0.00 O ATOM 0 H GLU A 63 7.703 5.388 8.037 1.00 0.00 H new ATOM 0 HA GLU A 63 7.270 3.530 5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.416 3.713 7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 63 8.641 3.293 8.584 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.117 1.056 7.760 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.710 1.461 6.162 1.00 0.00 H new ATOM 1049 N LEU A 64 5.326 2.237 6.669 1.00 0.00 N ATOM 1050 CA LEU A 64 4.194 1.428 7.090 1.00 0.00 C ATOM 1051 C LEU A 64 4.670 0.030 7.467 1.00 0.00 C ATOM 1052 O LEU A 64 4.572 -0.909 6.673 1.00 0.00 O ATOM 1053 CB LEU A 64 3.144 1.343 5.977 1.00 0.00 C ATOM 1054 CG LEU A 64 2.701 2.687 5.386 1.00 0.00 C ATOM 1055 CD1 LEU A 64 1.668 2.473 4.289 1.00 0.00 C ATOM 1056 CD2 LEU A 64 2.142 3.597 6.469 1.00 0.00 C ATOM 0 H LEU A 64 5.450 2.295 5.658 1.00 0.00 H new ATOM 0 HA LEU A 64 3.735 1.899 7.959 1.00 0.00 H new ATOM 0 HB2 LEU A 64 3.542 0.725 5.172 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.265 0.830 6.368 1.00 0.00 H new ATOM 0 HG LEU A 64 3.576 3.171 4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.365 3.437 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.101 1.863 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.797 1.965 4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 64 1.835 4.544 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.281 3.119 6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.909 3.781 7.221 1.00 0.00 H new ATOM 1068 N ALA A 65 5.217 -0.091 8.667 1.00 0.00 N ATOM 1069 CA ALA A 65 5.763 -1.357 9.129 1.00 0.00 C ATOM 1070 C ALA A 65 4.689 -2.210 9.788 1.00 0.00 C ATOM 1071 O ALA A 65 4.731 -3.439 9.707 1.00 0.00 O ATOM 1072 CB ALA A 65 6.921 -1.116 10.084 1.00 0.00 C ATOM 0 H ALA A 65 5.294 0.673 9.339 1.00 0.00 H new ATOM 0 HA ALA A 65 6.135 -1.903 8.262 1.00 0.00 H new ATOM 0 HB1 ALA A 65 7.319 -2.073 10.421 1.00 0.00 H new ATOM 0 HB2 ALA A 65 7.704 -0.557 9.572 1.00 0.00 H new ATOM 0 HB3 ALA A 65 6.571 -0.545 10.944 1.00 0.00 H new ATOM 1078 N ASP A 66 3.727 -1.559 10.437 1.00 0.00 N ATOM 1079 CA ASP A 66 2.636 -2.268 11.095 1.00 0.00 C ATOM 1080 C ASP A 66 1.728 -2.927 10.063 1.00 0.00 C ATOM 1081 O ASP A 66 0.881 -2.279 9.453 1.00 0.00 O ATOM 1082 CB ASP A 66 1.823 -1.331 11.994 1.00 0.00 C ATOM 1083 CG ASP A 66 2.604 -0.853 13.202 1.00 0.00 C ATOM 1084 OD1 ASP A 66 3.414 0.082 13.057 1.00 0.00 O ATOM 1085 OD2 ASP A 66 2.418 -1.416 14.301 1.00 0.00 O ATOM 0 H ASP A 66 3.682 -0.543 10.521 1.00 0.00 H new ATOM 0 HA ASP A 66 3.076 -3.042 11.724 1.00 0.00 H new ATOM 0 HB2 ASP A 66 1.498 -0.468 11.412 1.00 0.00 H new ATOM 0 HB3 ASP A 66 0.923 -1.847 12.329 1.00 0.00 H new ATOM 1090 N ASP A 67 1.923 -4.222 9.889 1.00 0.00 N ATOM 1091 CA ASP A 67 1.230 -5.011 8.873 1.00 0.00 C ATOM 1092 C ASP A 67 -0.228 -5.225 9.248 1.00 0.00 C ATOM 1093 O ASP A 67 -1.116 -5.259 8.394 1.00 0.00 O ATOM 1094 CB ASP A 67 1.936 -6.361 8.762 1.00 0.00 C ATOM 1095 CG ASP A 67 1.456 -7.214 7.609 1.00 0.00 C ATOM 1096 OD1 ASP A 67 1.757 -6.874 6.447 1.00 0.00 O ATOM 1097 OD2 ASP A 67 0.815 -8.256 7.867 1.00 0.00 O ATOM 0 H ASP A 67 2.574 -4.767 10.454 1.00 0.00 H new ATOM 0 HA ASP A 67 1.254 -4.480 7.921 1.00 0.00 H new ATOM 0 HB2 ASP A 67 3.007 -6.191 8.653 1.00 0.00 H new ATOM 0 HB3 ASP A 67 1.793 -6.912 9.692 1.00 0.00 H new ATOM 1102 N TYR A 68 -0.461 -5.344 10.542 1.00 0.00 N ATOM 1103 CA TYR A 68 -1.783 -5.640 11.064 1.00 0.00 C ATOM 1104 C TYR A 68 -2.657 -4.385 11.126 1.00 0.00 C ATOM 1105 O TYR A 68 -3.839 -4.463 11.460 1.00 0.00 O ATOM 1106 CB TYR A 68 -1.665 -6.252 12.464 1.00 0.00 C ATOM 1107 CG TYR A 68 -0.989 -5.333 13.455 1.00 0.00 C ATOM 1108 CD1 TYR A 68 0.395 -5.233 13.500 1.00 0.00 C ATOM 1109 CD2 TYR A 68 -1.731 -4.545 14.329 1.00 0.00 C ATOM 1110 CE1 TYR A 68 1.021 -4.384 14.384 1.00 0.00 C ATOM 1111 CE2 TYR A 68 -1.110 -3.685 15.217 1.00 0.00 C ATOM 1112 CZ TYR A 68 0.268 -3.608 15.239 1.00 0.00 C ATOM 1113 OH TYR A 68 0.896 -2.746 16.107 1.00 0.00 O ATOM 0 H TYR A 68 0.257 -5.239 11.259 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.257 -6.351 10.387 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.661 -6.503 12.830 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.104 -7.185 12.401 1.00 0.00 H new ATOM 0 HD1 TYR A 68 0.992 -5.833 12.829 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.809 -4.606 14.314 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.099 -4.326 14.408 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -1.699 -3.078 15.888 1.00 0.00 H new ATOM 0 HH TYR A 68 1.497 -2.157 15.605 1.00 0.00 H new ATOM 1123 N ARG A 69 -2.076 -3.232 10.813 1.00 0.00 N ATOM 1124 CA ARG A 69 -2.797 -1.971 10.932 1.00 0.00 C ATOM 1125 C ARG A 69 -3.589 -1.647 9.675 1.00 0.00 C ATOM 1126 O ARG A 69 -3.323 -2.183 8.600 1.00 0.00 O ATOM 1127 CB ARG A 69 -1.851 -0.815 11.258 1.00 0.00 C ATOM 1128 CG ARG A 69 -1.754 -0.522 12.744 1.00 0.00 C ATOM 1129 CD ARG A 69 -1.845 0.969 13.016 1.00 0.00 C ATOM 1130 NE ARG A 69 -0.542 1.625 13.059 1.00 0.00 N ATOM 1131 CZ ARG A 69 -0.325 2.771 13.707 1.00 0.00 C ATOM 1132 NH1 ARG A 69 -1.340 3.408 14.285 1.00 0.00 N ATOM 1133 NH2 ARG A 69 0.895 3.292 13.763 1.00 0.00 N ATOM 0 H ARG A 69 -1.117 -3.145 10.478 1.00 0.00 H new ATOM 0 HA ARG A 69 -3.500 -2.094 11.756 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.858 -1.048 10.875 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.191 0.081 10.739 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.554 -1.040 13.273 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.812 -0.909 13.133 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.455 1.436 12.243 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -2.357 1.128 13.965 1.00 0.00 H new ATOM 0 HE ARG A 69 0.239 1.187 12.571 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.282 3.020 14.232 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.176 4.284 14.781 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.674 2.816 13.309 1.00 0.00 H new ATOM 0 HH22 ARG A 69 1.053 4.168 14.260 1.00 0.00 H new ATOM 1147 N ASN A 70 -4.564 -0.766 9.834 1.00 0.00 N ATOM 1148 CA ASN A 70 -5.416 -0.340 8.734 1.00 0.00 C ATOM 1149 C ASN A 70 -4.831 0.902 8.075 1.00 0.00 C ATOM 1150 O ASN A 70 -4.044 1.623 8.688 1.00 0.00 O ATOM 1151 CB ASN A 70 -6.828 -0.022 9.239 1.00 0.00 C ATOM 1152 CG ASN A 70 -7.569 -1.227 9.795 1.00 0.00 C ATOM 1153 OD1 ASN A 70 -6.968 -2.183 10.281 1.00 0.00 O ATOM 1154 ND2 ASN A 70 -8.890 -1.176 9.746 1.00 0.00 N ATOM 0 H ASN A 70 -4.787 -0.327 10.727 1.00 0.00 H new ATOM 0 HA ASN A 70 -5.470 -1.152 8.009 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -6.763 0.741 10.014 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.409 0.404 8.421 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -9.444 -1.947 10.119 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -9.354 -0.366 9.335 1.00 0.00 H new ATOM 1161 N LEU A 71 -5.224 1.155 6.836 1.00 0.00 N ATOM 1162 CA LEU A 71 -4.752 2.326 6.107 1.00 0.00 C ATOM 1163 C LEU A 71 -5.322 3.613 6.698 1.00 0.00 C ATOM 1164 O LEU A 71 -4.661 4.653 6.698 1.00 0.00 O ATOM 1165 CB LEU A 71 -5.119 2.215 4.626 1.00 0.00 C ATOM 1166 CG LEU A 71 -4.510 1.015 3.899 1.00 0.00 C ATOM 1167 CD1 LEU A 71 -4.896 1.028 2.430 1.00 0.00 C ATOM 1168 CD2 LEU A 71 -2.999 1.008 4.057 1.00 0.00 C ATOM 0 H LEU A 71 -5.870 0.565 6.312 1.00 0.00 H new ATOM 0 HA LEU A 71 -3.667 2.364 6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.204 2.162 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.803 3.127 4.119 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.906 0.104 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.453 0.167 1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -5.981 0.983 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.531 1.944 1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.582 0.147 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.585 1.924 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.744 0.947 5.115 1.00 0.00 H new ATOM 1180 N ASN A 72 -6.547 3.539 7.215 1.00 0.00 N ATOM 1181 CA ASN A 72 -7.186 4.694 7.841 1.00 0.00 C ATOM 1182 C ASN A 72 -6.405 5.144 9.073 1.00 0.00 C ATOM 1183 O ASN A 72 -6.426 6.321 9.434 1.00 0.00 O ATOM 1184 CB ASN A 72 -8.649 4.394 8.203 1.00 0.00 C ATOM 1185 CG ASN A 72 -8.801 3.320 9.263 1.00 0.00 C ATOM 1186 OD1 ASN A 72 -8.885 2.134 8.949 1.00 0.00 O ATOM 1187 ND2 ASN A 72 -8.856 3.728 10.523 1.00 0.00 N ATOM 0 H ASN A 72 -7.116 2.692 7.213 1.00 0.00 H new ATOM 0 HA ASN A 72 -7.182 5.509 7.117 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -9.123 5.310 8.555 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -9.181 4.084 7.304 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -8.972 3.048 11.275 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -8.782 4.722 10.741 1.00 0.00 H new ATOM 1194 N GLU A 73 -5.714 4.199 9.709 1.00 0.00 N ATOM 1195 CA GLU A 73 -4.860 4.493 10.861 1.00 0.00 C ATOM 1196 C GLU A 73 -3.830 5.561 10.516 1.00 0.00 C ATOM 1197 O GLU A 73 -3.495 6.412 11.340 1.00 0.00 O ATOM 1198 CB GLU A 73 -4.133 3.225 11.316 1.00 0.00 C ATOM 1199 CG GLU A 73 -4.968 2.302 12.184 1.00 0.00 C ATOM 1200 CD GLU A 73 -5.111 2.818 13.600 1.00 0.00 C ATOM 1201 OE1 GLU A 73 -4.076 3.094 14.242 1.00 0.00 O ATOM 1202 OE2 GLU A 73 -6.256 2.937 14.082 1.00 0.00 O ATOM 0 H GLU A 73 -5.729 3.214 9.443 1.00 0.00 H new ATOM 0 HA GLU A 73 -5.497 4.861 11.665 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -3.802 2.675 10.435 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -3.238 3.512 11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -5.957 2.186 11.740 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -4.510 1.313 12.205 1.00 0.00 H new ATOM 1209 N TYR A 74 -3.344 5.516 9.284 1.00 0.00 N ATOM 1210 CA TYR A 74 -2.300 6.424 8.843 1.00 0.00 C ATOM 1211 C TYR A 74 -2.901 7.654 8.172 1.00 0.00 C ATOM 1212 O TYR A 74 -2.183 8.513 7.662 1.00 0.00 O ATOM 1213 CB TYR A 74 -1.354 5.700 7.884 1.00 0.00 C ATOM 1214 CG TYR A 74 -0.828 4.384 8.423 1.00 0.00 C ATOM 1215 CD1 TYR A 74 0.074 4.353 9.481 1.00 0.00 C ATOM 1216 CD2 TYR A 74 -1.232 3.173 7.869 1.00 0.00 C ATOM 1217 CE1 TYR A 74 0.557 3.154 9.969 1.00 0.00 C ATOM 1218 CE2 TYR A 74 -0.752 1.971 8.354 1.00 0.00 C ATOM 1219 CZ TYR A 74 0.143 1.969 9.404 1.00 0.00 C ATOM 1220 OH TYR A 74 0.622 0.776 9.896 1.00 0.00 O ATOM 0 H TYR A 74 -3.658 4.857 8.571 1.00 0.00 H new ATOM 0 HA TYR A 74 -1.736 6.757 9.714 1.00 0.00 H new ATOM 0 HB2 TYR A 74 -1.875 5.515 6.945 1.00 0.00 H new ATOM 0 HB3 TYR A 74 -0.511 6.353 7.658 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.402 5.280 9.928 1.00 0.00 H new ATOM 0 HD2 TYR A 74 -1.932 3.172 7.047 1.00 0.00 H new ATOM 0 HE1 TYR A 74 1.257 3.147 10.791 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.075 1.039 7.914 1.00 0.00 H new ATOM 0 HH TYR A 74 0.952 0.226 9.155 1.00 0.00 H new ATOM 1230 N GLY A 75 -4.231 7.729 8.176 1.00 0.00 N ATOM 1231 CA GLY A 75 -4.922 8.865 7.593 1.00 0.00 C ATOM 1232 C GLY A 75 -4.907 8.841 6.078 1.00 0.00 C ATOM 1233 O GLY A 75 -5.171 9.858 5.434 1.00 0.00 O ATOM 0 H GLY A 75 -4.844 7.018 8.575 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -5.954 8.876 7.942 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -4.457 9.787 7.943 1.00 0.00 H new ATOM 1237 N ILE A 76 -4.619 7.676 5.514 1.00 0.00 N ATOM 1238 CA ILE A 76 -4.504 7.524 4.068 1.00 0.00 C ATOM 1239 C ILE A 76 -5.849 7.732 3.379 1.00 0.00 C ATOM 1240 O ILE A 76 -6.882 7.239 3.839 1.00 0.00 O ATOM 1241 CB ILE A 76 -3.940 6.131 3.698 1.00 0.00 C ATOM 1242 CG1 ILE A 76 -2.563 5.940 4.337 1.00 0.00 C ATOM 1243 CG2 ILE A 76 -3.856 5.963 2.186 1.00 0.00 C ATOM 1244 CD1 ILE A 76 -1.939 4.592 4.053 1.00 0.00 C ATOM 0 H ILE A 76 -4.460 6.816 6.039 1.00 0.00 H new ATOM 0 HA ILE A 76 -3.812 8.290 3.719 1.00 0.00 H new ATOM 0 HB ILE A 76 -4.617 5.369 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 76 -1.894 6.722 3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 76 -2.653 6.068 5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -3.457 4.976 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -4.851 6.064 1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -3.200 6.728 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 76 -0.965 4.532 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 76 -2.586 3.803 4.438 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -1.816 4.468 2.977 1.00 0.00 H new ATOM 1256 N THR A 77 -5.830 8.482 2.288 1.00 0.00 N ATOM 1257 CA THR A 77 -7.026 8.730 1.499 1.00 0.00 C ATOM 1258 C THR A 77 -6.738 8.440 0.022 1.00 0.00 C ATOM 1259 O THR A 77 -5.660 7.949 -0.314 1.00 0.00 O ATOM 1260 CB THR A 77 -7.521 10.187 1.684 1.00 0.00 C ATOM 1261 OG1 THR A 77 -8.770 10.388 1.008 1.00 0.00 O ATOM 1262 CG2 THR A 77 -6.495 11.188 1.169 1.00 0.00 C ATOM 0 H THR A 77 -4.990 8.934 1.926 1.00 0.00 H new ATOM 0 HA THR A 77 -7.818 8.065 1.845 1.00 0.00 H new ATOM 0 HB THR A 77 -7.662 10.351 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 77 -9.067 11.313 1.138 1.00 0.00 H new ATOM 0 HG21 THR A 77 -6.871 12.201 1.313 1.00 0.00 H new ATOM 0 HG22 THR A 77 -5.561 11.067 1.718 1.00 0.00 H new ATOM 0 HG23 THR A 77 -6.318 11.014 0.108 1.00 0.00 H new ATOM 1270 N GLU A 78 -7.694 8.731 -0.849 1.00 0.00 N ATOM 1271 CA GLU A 78 -7.533 8.481 -2.276 1.00 0.00 C ATOM 1272 C GLU A 78 -6.494 9.422 -2.881 1.00 0.00 C ATOM 1273 O GLU A 78 -6.270 10.524 -2.372 1.00 0.00 O ATOM 1274 CB GLU A 78 -8.877 8.634 -3.003 1.00 0.00 C ATOM 1275 CG GLU A 78 -8.784 8.406 -4.505 1.00 0.00 C ATOM 1276 CD GLU A 78 -10.134 8.325 -5.180 1.00 0.00 C ATOM 1277 OE1 GLU A 78 -10.718 9.386 -5.488 1.00 0.00 O ATOM 1278 OE2 GLU A 78 -10.606 7.197 -5.427 1.00 0.00 O ATOM 0 H GLU A 78 -8.592 9.142 -0.592 1.00 0.00 H new ATOM 0 HA GLU A 78 -7.181 7.457 -2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -9.592 7.929 -2.580 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -9.269 9.634 -2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -8.209 9.216 -4.954 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -8.235 7.483 -4.693 1.00 0.00 H new ATOM 1285 N PHE A 79 -5.850 8.953 -3.951 1.00 0.00 N ATOM 1286 CA PHE A 79 -4.871 9.731 -4.707 1.00 0.00 C ATOM 1287 C PHE A 79 -3.583 9.902 -3.905 1.00 0.00 C ATOM 1288 O PHE A 79 -2.733 10.733 -4.227 1.00 0.00 O ATOM 1289 CB PHE A 79 -5.451 11.089 -5.122 1.00 0.00 C ATOM 1290 CG PHE A 79 -4.811 11.655 -6.356 1.00 0.00 C ATOM 1291 CD1 PHE A 79 -5.074 11.098 -7.594 1.00 0.00 C ATOM 1292 CD2 PHE A 79 -3.950 12.736 -6.279 1.00 0.00 C ATOM 1293 CE1 PHE A 79 -4.489 11.608 -8.736 1.00 0.00 C ATOM 1294 CE2 PHE A 79 -3.360 13.251 -7.417 1.00 0.00 C ATOM 1295 CZ PHE A 79 -3.631 12.686 -8.648 1.00 0.00 C ATOM 0 H PHE A 79 -5.996 8.013 -4.320 1.00 0.00 H new ATOM 0 HA PHE A 79 -4.630 9.183 -5.618 1.00 0.00 H new ATOM 0 HB2 PHE A 79 -6.522 10.982 -5.293 1.00 0.00 H new ATOM 0 HB3 PHE A 79 -5.328 11.795 -4.301 1.00 0.00 H new ATOM 0 HD1 PHE A 79 -5.744 10.255 -7.669 1.00 0.00 H new ATOM 0 HD2 PHE A 79 -3.737 13.182 -5.319 1.00 0.00 H new ATOM 0 HE1 PHE A 79 -4.702 11.164 -9.697 1.00 0.00 H new ATOM 0 HE2 PHE A 79 -2.688 14.094 -7.344 1.00 0.00 H new ATOM 0 HZ PHE A 79 -3.173 13.087 -9.540 1.00 0.00 H new ATOM 1305 N SER A 80 -3.439 9.093 -2.867 1.00 0.00 N ATOM 1306 CA SER A 80 -2.226 9.080 -2.074 1.00 0.00 C ATOM 1307 C SER A 80 -1.121 8.358 -2.828 1.00 0.00 C ATOM 1308 O SER A 80 -1.380 7.370 -3.519 1.00 0.00 O ATOM 1309 CB SER A 80 -2.491 8.388 -0.738 1.00 0.00 C ATOM 1310 OG SER A 80 -3.214 7.184 -0.926 1.00 0.00 O ATOM 0 H SER A 80 -4.153 8.435 -2.555 1.00 0.00 H new ATOM 0 HA SER A 80 -1.909 10.106 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 80 -1.545 8.175 -0.241 1.00 0.00 H new ATOM 0 HB3 SER A 80 -3.052 9.055 -0.083 1.00 0.00 H new ATOM 0 HG SER A 80 -4.168 7.348 -0.771 1.00 0.00 H new ATOM 1316 N GLU A 81 0.101 8.853 -2.722 1.00 0.00 N ATOM 1317 CA GLU A 81 1.220 8.216 -3.391 1.00 0.00 C ATOM 1318 C GLU A 81 2.030 7.395 -2.401 1.00 0.00 C ATOM 1319 O GLU A 81 2.706 7.938 -1.525 1.00 0.00 O ATOM 1320 CB GLU A 81 2.109 9.245 -4.089 1.00 0.00 C ATOM 1321 CG GLU A 81 3.183 8.608 -4.952 1.00 0.00 C ATOM 1322 CD GLU A 81 3.956 9.611 -5.777 1.00 0.00 C ATOM 1323 OE1 GLU A 81 3.516 9.924 -6.902 1.00 0.00 O ATOM 1324 OE2 GLU A 81 5.025 10.066 -5.326 1.00 0.00 O ATOM 0 H GLU A 81 0.341 9.686 -2.184 1.00 0.00 H new ATOM 0 HA GLU A 81 0.820 7.549 -4.155 1.00 0.00 H new ATOM 0 HB2 GLU A 81 1.489 9.893 -4.709 1.00 0.00 H new ATOM 0 HB3 GLU A 81 2.581 9.879 -3.338 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.876 8.061 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 81 2.720 7.879 -5.618 1.00 0.00 H new ATOM 1331 N ILE A 82 1.938 6.086 -2.542 1.00 0.00 N ATOM 1332 CA ILE A 82 2.657 5.167 -1.685 1.00 0.00 C ATOM 1333 C ILE A 82 3.985 4.809 -2.325 1.00 0.00 C ATOM 1334 O ILE A 82 4.027 4.174 -3.380 1.00 0.00 O ATOM 1335 CB ILE A 82 1.856 3.872 -1.434 1.00 0.00 C ATOM 1336 CG1 ILE A 82 0.444 4.197 -0.943 1.00 0.00 C ATOM 1337 CG2 ILE A 82 2.575 2.987 -0.425 1.00 0.00 C ATOM 1338 CD1 ILE A 82 0.405 5.031 0.321 1.00 0.00 C ATOM 0 H ILE A 82 1.364 5.632 -3.253 1.00 0.00 H new ATOM 0 HA ILE A 82 2.815 5.663 -0.727 1.00 0.00 H new ATOM 0 HB ILE A 82 1.778 3.332 -2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -0.090 4.727 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -0.091 3.264 -0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 82 1.996 2.078 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 82 3.561 2.724 -0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 82 2.684 3.524 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -0.632 5.217 0.602 1.00 0.00 H new ATOM 0 HD12 ILE A 82 0.909 4.496 1.126 1.00 0.00 H new ATOM 0 HD13 ILE A 82 0.910 5.981 0.146 1.00 0.00 H new ATOM 1350 N VAL A 83 5.061 5.225 -1.694 1.00 0.00 N ATOM 1351 CA VAL A 83 6.394 4.976 -2.216 1.00 0.00 C ATOM 1352 C VAL A 83 6.896 3.632 -1.714 1.00 0.00 C ATOM 1353 O VAL A 83 6.995 3.411 -0.511 1.00 0.00 O ATOM 1354 CB VAL A 83 7.380 6.087 -1.800 1.00 0.00 C ATOM 1355 CG1 VAL A 83 8.740 5.870 -2.445 1.00 0.00 C ATOM 1356 CG2 VAL A 83 6.825 7.457 -2.161 1.00 0.00 C ATOM 0 H VAL A 83 5.042 5.740 -0.814 1.00 0.00 H new ATOM 0 HA VAL A 83 6.335 4.968 -3.304 1.00 0.00 H new ATOM 0 HB VAL A 83 7.507 6.043 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 83 9.419 6.665 -2.138 1.00 0.00 H new ATOM 0 HG12 VAL A 83 9.142 4.907 -2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 83 8.634 5.882 -3.530 1.00 0.00 H new ATOM 0 HG21 VAL A 83 7.534 8.228 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 83 6.664 7.512 -3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 83 5.878 7.614 -1.644 1.00 0.00 H new ATOM 1366 N VAL A 84 7.186 2.726 -2.631 1.00 0.00 N ATOM 1367 CA VAL A 84 7.612 1.392 -2.256 1.00 0.00 C ATOM 1368 C VAL A 84 9.120 1.239 -2.404 1.00 0.00 C ATOM 1369 O VAL A 84 9.651 1.213 -3.517 1.00 0.00 O ATOM 1370 CB VAL A 84 6.899 0.314 -3.097 1.00 0.00 C ATOM 1371 CG1 VAL A 84 7.303 -1.076 -2.636 1.00 0.00 C ATOM 1372 CG2 VAL A 84 5.389 0.485 -3.021 1.00 0.00 C ATOM 0 H VAL A 84 7.134 2.890 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 84 7.340 1.252 -1.210 1.00 0.00 H new ATOM 0 HB VAL A 84 7.204 0.434 -4.136 1.00 0.00 H new ATOM 0 HG11 VAL A 84 6.790 -1.823 -3.241 1.00 0.00 H new ATOM 0 HG12 VAL A 84 8.381 -1.197 -2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 84 7.029 -1.206 -1.589 1.00 0.00 H new ATOM 0 HG21 VAL A 84 4.905 -0.285 -3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 84 5.064 0.395 -1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 84 5.115 1.468 -3.403 1.00 0.00 H new ATOM 1382 N PHE A 85 9.804 1.161 -1.274 1.00 0.00 N ATOM 1383 CA PHE A 85 11.234 0.904 -1.266 1.00 0.00 C ATOM 1384 C PHE A 85 11.484 -0.576 -1.040 1.00 0.00 C ATOM 1385 O PHE A 85 10.886 -1.187 -0.153 1.00 0.00 O ATOM 1386 CB PHE A 85 11.937 1.727 -0.185 1.00 0.00 C ATOM 1387 CG PHE A 85 12.149 3.168 -0.561 1.00 0.00 C ATOM 1388 CD1 PHE A 85 13.134 3.519 -1.474 1.00 0.00 C ATOM 1389 CD2 PHE A 85 11.377 4.170 0.002 1.00 0.00 C ATOM 1390 CE1 PHE A 85 13.339 4.840 -1.817 1.00 0.00 C ATOM 1391 CE2 PHE A 85 11.578 5.494 -0.340 1.00 0.00 C ATOM 1392 CZ PHE A 85 12.561 5.829 -1.250 1.00 0.00 C ATOM 0 H PHE A 85 9.390 1.272 -0.348 1.00 0.00 H new ATOM 0 HA PHE A 85 11.643 1.200 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 85 11.349 1.683 0.732 1.00 0.00 H new ATOM 0 HB3 PHE A 85 12.903 1.272 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 85 13.747 2.750 -1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 85 10.609 3.914 0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 85 14.108 5.100 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 85 10.967 6.266 0.104 1.00 0.00 H new ATOM 0 HZ PHE A 85 12.721 6.863 -1.518 1.00 0.00 H new ATOM 1402 N LEU A 86 12.361 -1.153 -1.843 1.00 0.00 N ATOM 1403 CA LEU A 86 12.620 -2.578 -1.769 1.00 0.00 C ATOM 1404 C LEU A 86 13.838 -2.857 -0.906 1.00 0.00 C ATOM 1405 O LEU A 86 14.817 -2.111 -0.935 1.00 0.00 O ATOM 1406 CB LEU A 86 12.825 -3.162 -3.170 1.00 0.00 C ATOM 1407 CG LEU A 86 11.730 -2.829 -4.190 1.00 0.00 C ATOM 1408 CD1 LEU A 86 11.918 -3.642 -5.460 1.00 0.00 C ATOM 1409 CD2 LEU A 86 10.351 -3.071 -3.602 1.00 0.00 C ATOM 0 H LEU A 86 12.903 -0.658 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 86 11.753 -3.056 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 86 13.779 -2.805 -3.558 1.00 0.00 H new ATOM 0 HB3 LEU A 86 12.901 -4.246 -3.085 1.00 0.00 H new ATOM 0 HG LEU A 86 11.811 -1.772 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 86 11.131 -3.392 -6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 86 12.890 -3.413 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 86 11.868 -4.705 -5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 86 9.591 -2.828 -4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 86 10.256 -4.118 -3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 86 10.214 -2.441 -2.723 1.00 0.00 H new ATOM 1421 N LYS A 87 13.760 -3.917 -0.122 1.00 0.00 N ATOM 1422 CA LYS A 87 14.877 -4.359 0.692 1.00 0.00 C ATOM 1423 C LYS A 87 14.807 -5.863 0.896 1.00 0.00 C ATOM 1424 O LYS A 87 13.801 -6.395 1.368 1.00 0.00 O ATOM 1425 CB LYS A 87 14.922 -3.638 2.049 1.00 0.00 C ATOM 1426 CG LYS A 87 13.626 -3.700 2.850 1.00 0.00 C ATOM 1427 CD LYS A 87 12.620 -2.645 2.403 1.00 0.00 C ATOM 1428 CE LYS A 87 12.911 -1.272 3.004 1.00 0.00 C ATOM 1429 NZ LYS A 87 14.272 -0.764 2.674 1.00 0.00 N ATOM 0 H LYS A 87 12.924 -4.494 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 87 15.794 -4.107 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 87 15.724 -4.070 2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 87 15.179 -2.592 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 87 13.183 -4.690 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 87 13.848 -3.562 3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 87 12.632 -2.573 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 87 11.616 -2.959 2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 87 12.168 -0.560 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 87 12.803 -1.326 4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 14.303 0.265 2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 14.973 -1.222 3.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 14.492 -0.980 1.681 1.00 0.00 H new