USER MOD reduce.3.24.130724 H: found=0, std=0, add=589, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 591 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 15 SER OG : rot 122:sc= 0.018 USER MOD Set 1.2: A 34 THR OG1 : rot 140:sc= 1.02 USER MOD Set 2.1: A 32 TYR OH : rot -25:sc= 0.496 USER MOD Set 2.2: A 53 LYS NZ :NH3+ -174:sc= 0.512 (180deg=0) USER MOD Set 3.1: A 23 GLN :FLIP amide:sc= -0.246 X(o=-2.6,f=-2.4) USER MOD Set 3.2: A 29 ASN :FLIP amide:sc= -2.15 F(o=-3.4,f=-2.4) USER MOD Single : A 22 ASN : amide:sc= -3.34! C(o=-3.3!,f=-5.4!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -8.06! C(o=-8.8!,f=-8.1!) USER MOD Single : A 30 SER OG : rot 109:sc= 0.0921 USER MOD Single : A 35 LYS NZ :NH3+ 144:sc= -0.409 (180deg=-0.636) USER MOD Single : A 43 HIS : no HD1:sc= 0.106 K(o=0.11,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.35 F(o=-0.96,f=-0.35) USER MOD Single : A 58 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.4!) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 CYS SG : rot 32:sc= -0.144 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS :FLIP no HE2:sc= -5.16! C(o=-5.8!,f=-5.2!) USER MOD Single : A 72 THR OG1 : rot 80:sc= 1.04 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 THR OG1 : rot 47:sc= 0.194 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 304 THR OG1 : rot 180:sc= 0 USER MOD Single : B 305 GLN : amide:sc= -0.0899 X(o=-0.09,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 6.487 8.909 2.723 1.00 2.47 N ATOM 187 CA LEU A 12 5.161 8.302 2.617 1.00 2.77 C ATOM 188 C LEU A 12 4.279 8.742 3.785 1.00 1.92 C ATOM 189 O LEU A 12 3.170 9.231 3.579 1.00 2.52 O ATOM 190 CB LEU A 12 5.278 6.777 2.570 1.00 3.62 C ATOM 191 CG LEU A 12 5.772 6.211 1.234 1.00 4.87 C ATOM 192 CD1 LEU A 12 7.292 6.158 1.204 1.00 5.33 C ATOM 193 CD2 LEU A 12 5.185 4.830 0.987 1.00 5.70 C ATOM 0 HA LEU A 12 4.694 8.639 1.691 1.00 2.77 H new ATOM 0 HB2 LEU A 12 5.958 6.454 3.359 1.00 3.62 H new ATOM 0 HB3 LEU A 12 4.303 6.345 2.793 1.00 3.62 H new ATOM 0 HG LEU A 12 5.436 6.874 0.437 1.00 4.87 H new ATOM 0 HD11 LEU A 12 7.623 5.753 0.248 1.00 5.33 H new ATOM 0 HD12 LEU A 12 7.694 7.163 1.331 1.00 5.33 H new ATOM 0 HD13 LEU A 12 7.650 5.519 2.012 1.00 5.33 H new ATOM 0 HD21 LEU A 12 5.548 4.446 0.034 1.00 5.70 H new ATOM 0 HD22 LEU A 12 5.489 4.157 1.789 1.00 5.70 H new ATOM 0 HD23 LEU A 12 4.097 4.896 0.961 1.00 5.70 H new ATOM 205 N GLY A 13 4.785 8.576 5.008 1.00 1.13 N ATOM 206 CA GLY A 13 4.041 8.980 6.190 1.00 1.11 C ATOM 207 C GLY A 13 3.062 7.934 6.696 1.00 0.96 C ATOM 208 O GLY A 13 2.020 8.286 7.245 1.00 1.03 O ATOM 0 H GLY A 13 5.700 8.168 5.200 1.00 1.13 H new ATOM 0 HA2 GLY A 13 4.746 9.217 6.986 1.00 1.11 H new ATOM 0 HA3 GLY A 13 3.494 9.896 5.966 1.00 1.11 H new ATOM 212 N PHE A 14 3.389 6.654 6.519 1.00 0.81 N ATOM 213 CA PHE A 14 2.522 5.566 6.979 1.00 0.71 C ATOM 214 C PHE A 14 3.307 4.255 7.085 1.00 0.56 C ATOM 215 O PHE A 14 4.522 4.238 6.892 1.00 0.52 O ATOM 216 CB PHE A 14 1.302 5.406 6.060 1.00 0.74 C ATOM 217 CG PHE A 14 1.635 5.118 4.624 1.00 0.63 C ATOM 218 CD1 PHE A 14 2.003 3.843 4.223 1.00 1.27 C ATOM 219 CD2 PHE A 14 1.567 6.122 3.675 1.00 1.41 C ATOM 220 CE1 PHE A 14 2.299 3.578 2.902 1.00 1.33 C ATOM 221 CE2 PHE A 14 1.861 5.864 2.351 1.00 1.46 C ATOM 222 CZ PHE A 14 2.228 4.590 1.963 1.00 0.83 C ATOM 0 H PHE A 14 4.246 6.344 6.061 1.00 0.81 H new ATOM 0 HA PHE A 14 2.157 5.823 7.973 1.00 0.71 H new ATOM 0 HB2 PHE A 14 0.678 4.599 6.444 1.00 0.74 H new ATOM 0 HB3 PHE A 14 0.707 6.318 6.106 1.00 0.74 H new ATOM 0 HD1 PHE A 14 2.059 3.049 4.953 1.00 1.27 H new ATOM 0 HD2 PHE A 14 1.280 7.120 3.973 1.00 1.41 H new ATOM 0 HE1 PHE A 14 2.586 2.581 2.602 1.00 1.33 H new ATOM 0 HE2 PHE A 14 1.804 6.657 1.620 1.00 1.46 H new ATOM 0 HZ PHE A 14 2.459 4.385 0.928 1.00 0.83 H new ATOM 232 N SER A 15 2.612 3.160 7.389 1.00 0.55 N ATOM 233 CA SER A 15 3.237 1.857 7.515 1.00 0.47 C ATOM 234 C SER A 15 2.471 0.825 6.688 1.00 0.47 C ATOM 235 O SER A 15 1.400 1.120 6.154 1.00 0.52 O ATOM 236 CB SER A 15 3.264 1.436 8.981 1.00 0.50 C ATOM 237 OG SER A 15 1.976 1.496 9.548 1.00 0.57 O ATOM 0 H SER A 15 1.605 3.157 7.553 1.00 0.55 H new ATOM 0 HA SER A 15 4.260 1.916 7.143 1.00 0.47 H new ATOM 0 HB2 SER A 15 3.655 0.422 9.065 1.00 0.50 H new ATOM 0 HB3 SER A 15 3.940 2.085 9.537 1.00 0.50 H new ATOM 0 HG SER A 15 1.731 0.614 9.897 1.00 0.57 H new ATOM 243 N ILE A 16 3.016 -0.384 6.593 1.00 0.44 N ATOM 244 CA ILE A 16 2.376 -1.460 5.835 1.00 0.46 C ATOM 245 C ILE A 16 2.812 -2.829 6.354 1.00 0.46 C ATOM 246 O ILE A 16 3.759 -2.937 7.131 1.00 0.45 O ATOM 247 CB ILE A 16 2.712 -1.394 4.317 1.00 0.47 C ATOM 248 CG1 ILE A 16 4.081 -2.023 4.011 1.00 0.67 C ATOM 249 CG2 ILE A 16 2.646 0.036 3.791 1.00 0.57 C ATOM 250 CD1 ILE A 16 5.254 -1.135 4.337 1.00 0.64 C ATOM 0 H ILE A 16 3.899 -0.646 7.031 1.00 0.44 H new ATOM 0 HA ILE A 16 1.303 -1.324 5.970 1.00 0.46 H new ATOM 0 HB ILE A 16 1.953 -1.979 3.798 1.00 0.47 H new ATOM 0 HG12 ILE A 16 4.175 -2.952 4.573 1.00 0.67 H new ATOM 0 HG13 ILE A 16 4.120 -2.285 2.954 1.00 0.67 H new ATOM 0 HG21 ILE A 16 2.886 0.044 2.728 1.00 0.57 H new ATOM 0 HG22 ILE A 16 1.641 0.432 3.939 1.00 0.57 H new ATOM 0 HG23 ILE A 16 3.363 0.655 4.330 1.00 0.57 H new ATOM 0 HD11 ILE A 16 6.181 -1.653 4.092 1.00 0.64 H new ATOM 0 HD12 ILE A 16 5.187 -0.216 3.755 1.00 0.64 H new ATOM 0 HD13 ILE A 16 5.243 -0.894 5.400 1.00 0.64 H new ATOM 262 N ALA A 17 2.127 -3.862 5.880 1.00 0.51 N ATOM 263 CA ALA A 17 2.427 -5.250 6.222 1.00 0.55 C ATOM 264 C ALA A 17 2.353 -6.070 4.933 1.00 0.73 C ATOM 265 O ALA A 17 1.794 -5.590 3.951 1.00 1.19 O ATOM 266 CB ALA A 17 1.468 -5.761 7.284 1.00 0.71 C ATOM 0 H ALA A 17 1.339 -3.761 5.240 1.00 0.51 H new ATOM 0 HA ALA A 17 3.426 -5.338 6.649 1.00 0.55 H new ATOM 0 HB1 ALA A 17 1.709 -6.797 7.524 1.00 0.71 H new ATOM 0 HB2 ALA A 17 1.560 -5.150 8.182 1.00 0.71 H new ATOM 0 HB3 ALA A 17 0.446 -5.704 6.909 1.00 0.71 H new ATOM 272 N GLY A 18 2.888 -7.291 4.902 1.00 0.60 N ATOM 273 CA GLY A 18 2.779 -8.050 3.664 1.00 0.77 C ATOM 274 C GLY A 18 3.679 -9.263 3.553 1.00 0.85 C ATOM 275 O GLY A 18 4.868 -9.164 3.833 1.00 1.29 O ATOM 0 H GLY A 18 3.373 -7.752 5.672 1.00 0.60 H new ATOM 0 HA2 GLY A 18 1.745 -8.376 3.550 1.00 0.77 H new ATOM 0 HA3 GLY A 18 2.996 -7.382 2.830 1.00 0.77 H new ATOM 279 N GLY A 19 3.136 -10.398 3.100 1.00 1.01 N ATOM 280 CA GLY A 19 3.958 -11.585 2.918 1.00 1.61 C ATOM 281 C GLY A 19 3.770 -12.630 3.993 1.00 0.89 C ATOM 282 O GLY A 19 3.279 -12.330 5.076 1.00 0.76 O ATOM 0 H GLY A 19 2.152 -10.514 2.859 1.00 1.01 H new ATOM 0 HA2 GLY A 19 3.729 -12.029 1.949 1.00 1.61 H new ATOM 0 HA3 GLY A 19 5.007 -11.289 2.892 1.00 1.61 H new ATOM 286 N VAL A 20 4.166 -13.865 3.683 1.00 0.97 N ATOM 287 CA VAL A 20 4.051 -14.973 4.629 1.00 1.05 C ATOM 288 C VAL A 20 4.959 -14.736 5.841 1.00 1.18 C ATOM 289 O VAL A 20 6.099 -14.288 5.692 1.00 1.35 O ATOM 290 CB VAL A 20 4.416 -16.327 3.977 1.00 1.68 C ATOM 291 CG1 VAL A 20 4.182 -17.474 4.950 1.00 1.76 C ATOM 292 CG2 VAL A 20 3.622 -16.544 2.695 1.00 2.72 C ATOM 0 H VAL A 20 4.570 -14.122 2.782 1.00 0.97 H new ATOM 0 HA VAL A 20 3.010 -15.016 4.948 1.00 1.05 H new ATOM 0 HB VAL A 20 5.475 -16.303 3.722 1.00 1.68 H new ATOM 0 HG11 VAL A 20 4.445 -18.417 4.471 1.00 1.76 H new ATOM 0 HG12 VAL A 20 4.801 -17.332 5.836 1.00 1.76 H new ATOM 0 HG13 VAL A 20 3.132 -17.496 5.241 1.00 1.76 H new ATOM 0 HG21 VAL A 20 3.896 -17.503 2.255 1.00 2.72 H new ATOM 0 HG22 VAL A 20 2.556 -16.541 2.922 1.00 2.72 H new ATOM 0 HG23 VAL A 20 3.845 -15.744 1.989 1.00 2.72 H new ATOM 302 N GLY A 21 4.443 -15.024 7.040 1.00 1.30 N ATOM 303 CA GLY A 21 5.219 -14.818 8.261 1.00 1.54 C ATOM 304 C GLY A 21 5.123 -13.390 8.790 1.00 1.24 C ATOM 305 O GLY A 21 5.383 -13.139 9.967 1.00 1.56 O ATOM 0 H GLY A 21 3.505 -15.395 7.188 1.00 1.30 H new ATOM 0 HA2 GLY A 21 4.870 -15.509 9.028 1.00 1.54 H new ATOM 0 HA3 GLY A 21 6.264 -15.059 8.067 1.00 1.54 H new ATOM 309 N ASN A 22 4.736 -12.462 7.913 1.00 0.73 N ATOM 310 CA ASN A 22 4.578 -11.051 8.263 1.00 0.61 C ATOM 311 C ASN A 22 3.245 -10.504 7.723 1.00 0.65 C ATOM 312 O ASN A 22 3.073 -9.289 7.596 1.00 0.67 O ATOM 313 CB ASN A 22 5.750 -10.218 7.704 1.00 0.47 C ATOM 314 CG ASN A 22 6.341 -10.795 6.428 1.00 0.74 C ATOM 315 OD1 ASN A 22 5.627 -11.078 5.472 1.00 1.27 O ATOM 316 ND2 ASN A 22 7.659 -10.974 6.414 1.00 1.63 N ATOM 0 H ASN A 22 4.523 -12.669 6.937 1.00 0.73 H new ATOM 0 HA ASN A 22 4.576 -10.972 9.350 1.00 0.61 H new ATOM 0 HB2 ASN A 22 5.405 -9.202 7.510 1.00 0.47 H new ATOM 0 HB3 ASN A 22 6.532 -10.150 8.460 1.00 0.47 H new ATOM 0 HD21 ASN A 22 8.112 -11.360 5.586 1.00 1.63 H new ATOM 0 HD22 ASN A 22 8.216 -10.725 7.231 1.00 1.63 H new ATOM 323 N GLN A 23 2.314 -11.410 7.378 1.00 0.77 N ATOM 324 CA GLN A 23 1.009 -11.035 6.819 1.00 0.94 C ATOM 325 C GLN A 23 0.234 -10.060 7.702 1.00 0.88 C ATOM 326 O GLN A 23 0.268 -10.149 8.930 1.00 0.87 O ATOM 327 CB GLN A 23 0.148 -12.286 6.614 1.00 1.19 C ATOM 328 CG GLN A 23 0.581 -13.162 5.450 1.00 1.42 C ATOM 329 CD GLN A 23 -0.369 -14.322 5.211 1.00 1.55 C ATOM 330 OE1 GLN A 23 -1.592 -14.015 4.789 1.00 1.62 O flip ATOM 331 NE2 GLN A 23 -0.008 -15.482 5.406 1.00 2.34 N flip ATOM 0 H GLN A 23 2.446 -12.416 7.479 1.00 0.77 H new ATOM 0 HA GLN A 23 1.217 -10.538 5.871 1.00 0.94 H new ATOM 0 HB2 GLN A 23 0.169 -12.880 7.528 1.00 1.19 H new ATOM 0 HB3 GLN A 23 -0.886 -11.979 6.457 1.00 1.19 H new ATOM 0 HG2 GLN A 23 0.643 -12.555 4.546 1.00 1.42 H new ATOM 0 HG3 GLN A 23 1.581 -13.550 5.643 1.00 1.42 H new ATOM 0 HE21 GLN A 23 0.940 -15.673 5.730 1.00 2.34 H new ATOM 0 HE22 GLN A 23 -0.657 -16.252 5.244 1.00 2.34 H new ATOM 340 N HIS A 24 -0.483 -9.144 7.050 1.00 0.86 N ATOM 341 CA HIS A 24 -1.303 -8.150 7.746 1.00 0.83 C ATOM 342 C HIS A 24 -2.719 -8.675 7.978 1.00 0.84 C ATOM 343 O HIS A 24 -3.384 -8.288 8.941 1.00 0.92 O ATOM 344 CB HIS A 24 -1.400 -6.864 6.924 1.00 0.85 C ATOM 345 CG HIS A 24 -2.071 -5.752 7.648 1.00 0.83 C ATOM 346 ND1 HIS A 24 -3.330 -5.276 7.550 1.00 0.90 N flip ATOM 347 CD2 HIS A 24 -1.441 -4.987 8.597 1.00 0.81 C flip ATOM 348 CE1 HIS A 24 -3.438 -4.234 8.435 1.00 0.88 C flip ATOM 349 NE2 HIS A 24 -2.280 -4.084 9.053 1.00 0.82 N flip ATOM 0 H HIS A 24 -0.513 -9.069 6.033 1.00 0.86 H new ATOM 0 HA HIS A 24 -0.824 -7.948 8.704 1.00 0.83 H new ATOM 0 HB2 HIS A 24 -0.397 -6.548 6.637 1.00 0.85 H new ATOM 0 HB3 HIS A 24 -1.945 -7.070 6.003 1.00 0.85 H new ATOM 0 HD2 HIS A 24 -0.417 -5.108 8.919 1.00 0.81 H new ATOM 0 HE1 HIS A 24 -4.322 -3.636 8.599 1.00 0.88 H new ATOM 0 HE2 HIS A 24 -2.072 -3.384 9.765 1.00 0.82 H new ATOM 358 N ILE A 25 -3.172 -9.548 7.081 1.00 0.80 N ATOM 359 CA ILE A 25 -4.508 -10.120 7.167 1.00 0.86 C ATOM 360 C ILE A 25 -4.477 -11.618 6.862 1.00 0.81 C ATOM 361 O ILE A 25 -3.920 -12.037 5.846 1.00 0.80 O ATOM 362 CB ILE A 25 -5.475 -9.414 6.187 1.00 0.95 C ATOM 363 CG1 ILE A 25 -5.395 -7.890 6.349 1.00 1.01 C ATOM 364 CG2 ILE A 25 -6.903 -9.894 6.399 1.00 1.51 C ATOM 365 CD1 ILE A 25 -5.997 -7.377 7.642 1.00 1.16 C ATOM 0 H ILE A 25 -2.627 -9.874 6.283 1.00 0.80 H new ATOM 0 HA ILE A 25 -4.866 -9.971 8.186 1.00 0.86 H new ATOM 0 HB ILE A 25 -5.173 -9.670 5.172 1.00 0.95 H new ATOM 0 HG12 ILE A 25 -4.350 -7.584 6.300 1.00 1.01 H new ATOM 0 HG13 ILE A 25 -5.906 -7.418 5.510 1.00 1.01 H new ATOM 0 HG21 ILE A 25 -7.566 -9.385 5.699 1.00 1.51 H new ATOM 0 HG22 ILE A 25 -6.954 -10.970 6.230 1.00 1.51 H new ATOM 0 HG23 ILE A 25 -7.214 -9.672 7.420 1.00 1.51 H new ATOM 0 HD11 ILE A 25 -5.902 -6.292 7.682 1.00 1.16 H new ATOM 0 HD12 ILE A 25 -7.051 -7.651 7.686 1.00 1.16 H new ATOM 0 HD13 ILE A 25 -5.471 -7.819 8.489 1.00 1.16 H new ATOM 377 N PRO A 26 -5.074 -12.449 7.742 1.00 0.82 N ATOM 378 CA PRO A 26 -5.108 -13.905 7.557 1.00 0.82 C ATOM 379 C PRO A 26 -5.755 -14.305 6.233 1.00 0.86 C ATOM 380 O PRO A 26 -6.886 -13.911 5.939 1.00 0.95 O ATOM 381 CB PRO A 26 -5.941 -14.412 8.742 1.00 0.88 C ATOM 382 CG PRO A 26 -6.653 -13.211 9.268 1.00 0.98 C ATOM 383 CD PRO A 26 -5.758 -12.041 8.979 1.00 0.87 C ATOM 0 HA PRO A 26 -4.105 -14.330 7.524 1.00 0.82 H new ATOM 0 HB2 PRO A 26 -6.647 -15.180 8.426 1.00 0.88 H new ATOM 0 HB3 PRO A 26 -5.305 -14.858 9.507 1.00 0.88 H new ATOM 0 HG2 PRO A 26 -7.623 -13.089 8.785 1.00 0.98 H new ATOM 0 HG3 PRO A 26 -6.839 -13.305 10.338 1.00 0.98 H new ATOM 0 HD2 PRO A 26 -6.327 -11.121 8.842 1.00 0.87 H new ATOM 0 HD3 PRO A 26 -5.053 -11.862 9.790 1.00 0.87 H new ATOM 391 N GLY A 27 -5.025 -15.089 5.436 1.00 0.85 N ATOM 392 CA GLY A 27 -5.535 -15.533 4.148 1.00 0.94 C ATOM 393 C GLY A 27 -5.148 -14.616 2.995 1.00 0.92 C ATOM 394 O GLY A 27 -5.324 -14.983 1.833 1.00 1.06 O ATOM 0 H GLY A 27 -4.088 -15.424 5.662 1.00 0.85 H new ATOM 0 HA2 GLY A 27 -5.162 -16.537 3.945 1.00 0.94 H new ATOM 0 HA3 GLY A 27 -6.622 -15.601 4.200 1.00 0.94 H new ATOM 398 N ASP A 28 -4.620 -13.426 3.306 1.00 0.80 N ATOM 399 CA ASP A 28 -4.212 -12.473 2.275 1.00 0.80 C ATOM 400 C ASP A 28 -2.793 -11.968 2.540 1.00 0.65 C ATOM 401 O ASP A 28 -2.558 -11.228 3.499 1.00 0.57 O ATOM 402 CB ASP A 28 -5.188 -11.293 2.229 1.00 0.91 C ATOM 403 CG ASP A 28 -5.777 -11.078 0.846 1.00 1.08 C ATOM 404 OD1 ASP A 28 -6.805 -11.716 0.533 1.00 1.48 O ATOM 405 OD2 ASP A 28 -5.212 -10.269 0.080 1.00 1.68 O ATOM 0 H ASP A 28 -4.467 -13.104 4.262 1.00 0.80 H new ATOM 0 HA ASP A 28 -4.225 -12.982 1.311 1.00 0.80 H new ATOM 0 HB2 ASP A 28 -5.995 -11.465 2.941 1.00 0.91 H new ATOM 0 HB3 ASP A 28 -4.672 -10.387 2.545 1.00 0.91 H new ATOM 410 N ASN A 29 -1.849 -12.376 1.689 1.00 0.69 N ATOM 411 CA ASN A 29 -0.449 -11.967 1.839 1.00 0.63 C ATOM 412 C ASN A 29 -0.159 -10.643 1.114 1.00 0.59 C ATOM 413 O ASN A 29 1.003 -10.310 0.869 1.00 0.65 O ATOM 414 CB ASN A 29 0.492 -13.058 1.313 1.00 0.79 C ATOM 415 CG ASN A 29 0.028 -14.464 1.655 1.00 1.36 C ATOM 416 OD1 ASN A 29 0.723 -15.111 2.584 1.00 2.11 O flip ATOM 417 ND2 ASN A 29 -0.945 -14.964 1.087 1.00 1.98 N flip ATOM 0 H ASN A 29 -2.026 -12.987 0.892 1.00 0.69 H new ATOM 0 HA ASN A 29 -0.272 -11.817 2.904 1.00 0.63 H new ATOM 0 HB2 ASN A 29 0.578 -12.964 0.230 1.00 0.79 H new ATOM 0 HB3 ASN A 29 1.488 -12.900 1.727 1.00 0.79 H new ATOM 0 HD21 ASN A 29 -1.451 -14.432 0.379 1.00 1.98 H new ATOM 0 HD22 ASN A 29 -1.244 -15.910 1.325 1.00 1.98 H new ATOM 424 N SER A 30 -1.211 -9.885 0.777 1.00 0.56 N ATOM 425 CA SER A 30 -1.048 -8.601 0.092 1.00 0.56 C ATOM 426 C SER A 30 -0.432 -7.559 1.028 1.00 0.55 C ATOM 427 O SER A 30 -0.140 -7.851 2.190 1.00 0.55 O ATOM 428 CB SER A 30 -2.396 -8.105 -0.446 1.00 0.60 C ATOM 429 OG SER A 30 -2.943 -9.025 -1.375 1.00 1.39 O ATOM 0 H SER A 30 -2.180 -10.140 0.968 1.00 0.56 H new ATOM 0 HA SER A 30 -0.370 -8.748 -0.749 1.00 0.56 H new ATOM 0 HB2 SER A 30 -3.091 -7.962 0.381 1.00 0.60 H new ATOM 0 HB3 SER A 30 -2.266 -7.134 -0.924 1.00 0.60 H new ATOM 0 HG SER A 30 -3.716 -9.474 -0.974 1.00 1.39 H new ATOM 435 N ILE A 31 -0.239 -6.338 0.521 1.00 0.55 N ATOM 436 CA ILE A 31 0.341 -5.269 1.333 1.00 0.55 C ATOM 437 C ILE A 31 -0.741 -4.322 1.867 1.00 0.57 C ATOM 438 O ILE A 31 -1.346 -3.563 1.113 1.00 0.65 O ATOM 439 CB ILE A 31 1.419 -4.466 0.561 1.00 0.53 C ATOM 440 CG1 ILE A 31 2.445 -5.402 -0.099 1.00 0.62 C ATOM 441 CG2 ILE A 31 2.120 -3.485 1.490 1.00 0.60 C ATOM 442 CD1 ILE A 31 2.595 -6.752 0.573 1.00 0.80 C ATOM 0 H ILE A 31 -0.473 -6.069 -0.435 1.00 0.55 H new ATOM 0 HA ILE A 31 0.829 -5.754 2.179 1.00 0.55 H new ATOM 0 HB ILE A 31 0.917 -3.906 -0.228 1.00 0.53 H new ATOM 0 HG12 ILE A 31 2.157 -5.559 -1.139 1.00 0.62 H new ATOM 0 HG13 ILE A 31 3.416 -4.906 -0.108 1.00 0.62 H new ATOM 0 HG21 ILE A 31 2.874 -2.930 0.931 1.00 0.60 H new ATOM 0 HG22 ILE A 31 1.389 -2.790 1.903 1.00 0.60 H new ATOM 0 HG23 ILE A 31 2.600 -4.032 2.302 1.00 0.60 H new ATOM 0 HD11 ILE A 31 3.339 -7.343 0.039 1.00 0.80 H new ATOM 0 HD12 ILE A 31 2.916 -6.611 1.605 1.00 0.80 H new ATOM 0 HD13 ILE A 31 1.638 -7.274 0.559 1.00 0.80 H new ATOM 454 N TYR A 32 -0.976 -4.382 3.181 1.00 0.60 N ATOM 455 CA TYR A 32 -1.980 -3.543 3.836 1.00 0.62 C ATOM 456 C TYR A 32 -1.331 -2.488 4.728 1.00 0.59 C ATOM 457 O TYR A 32 -0.312 -2.747 5.366 1.00 0.61 O ATOM 458 CB TYR A 32 -2.911 -4.399 4.696 1.00 0.69 C ATOM 459 CG TYR A 32 -3.787 -5.362 3.927 1.00 0.71 C ATOM 460 CD1 TYR A 32 -3.238 -6.451 3.262 1.00 1.28 C ATOM 461 CD2 TYR A 32 -5.166 -5.196 3.890 1.00 1.34 C ATOM 462 CE1 TYR A 32 -4.037 -7.342 2.575 1.00 1.30 C ATOM 463 CE2 TYR A 32 -5.974 -6.082 3.212 1.00 1.38 C ATOM 464 CZ TYR A 32 -5.406 -7.157 2.553 1.00 0.80 C ATOM 465 OH TYR A 32 -6.208 -8.048 1.876 1.00 0.86 O ATOM 0 H TYR A 32 -0.480 -5.008 3.815 1.00 0.60 H new ATOM 0 HA TYR A 32 -2.546 -3.045 3.049 1.00 0.62 H new ATOM 0 HB2 TYR A 32 -2.307 -4.967 5.404 1.00 0.69 H new ATOM 0 HB3 TYR A 32 -3.550 -3.738 5.281 1.00 0.69 H new ATOM 0 HD1 TYR A 32 -2.169 -6.603 3.283 1.00 1.28 H new ATOM 0 HD2 TYR A 32 -5.613 -4.357 4.402 1.00 1.34 H new ATOM 0 HE1 TYR A 32 -3.594 -8.180 2.057 1.00 1.30 H new ATOM 0 HE2 TYR A 32 -7.044 -5.938 3.195 1.00 1.38 H new ATOM 0 HH TYR A 32 -5.688 -8.485 1.169 1.00 0.86 H new ATOM 475 N VAL A 33 -1.953 -1.312 4.795 1.00 0.57 N ATOM 476 CA VAL A 33 -1.458 -0.227 5.640 1.00 0.55 C ATOM 477 C VAL A 33 -1.873 -0.470 7.093 1.00 0.59 C ATOM 478 O VAL A 33 -3.049 -0.705 7.381 1.00 0.65 O ATOM 479 CB VAL A 33 -1.980 1.148 5.167 1.00 0.59 C ATOM 480 CG1 VAL A 33 -1.643 2.237 6.179 1.00 0.62 C ATOM 481 CG2 VAL A 33 -1.406 1.488 3.799 1.00 0.56 C ATOM 0 H VAL A 33 -2.801 -1.086 4.274 1.00 0.57 H new ATOM 0 HA VAL A 33 -0.371 -0.214 5.565 1.00 0.55 H new ATOM 0 HB VAL A 33 -3.065 1.093 5.084 1.00 0.59 H new ATOM 0 HG11 VAL A 33 -2.021 3.195 5.822 1.00 0.62 H new ATOM 0 HG12 VAL A 33 -2.105 1.999 7.137 1.00 0.62 H new ATOM 0 HG13 VAL A 33 -0.562 2.297 6.302 1.00 0.62 H new ATOM 0 HG21 VAL A 33 -1.782 2.459 3.478 1.00 0.56 H new ATOM 0 HG22 VAL A 33 -0.318 1.522 3.859 1.00 0.56 H new ATOM 0 HG23 VAL A 33 -1.706 0.727 3.079 1.00 0.56 H new ATOM 491 N THR A 34 -0.894 -0.456 7.998 1.00 0.62 N ATOM 492 CA THR A 34 -1.149 -0.722 9.417 1.00 0.71 C ATOM 493 C THR A 34 -1.248 0.550 10.269 1.00 0.72 C ATOM 494 O THR A 34 -1.875 0.534 11.329 1.00 0.84 O ATOM 495 CB THR A 34 -0.053 -1.643 9.983 1.00 0.74 C ATOM 496 OG1 THR A 34 1.014 -0.888 10.534 1.00 1.39 O ATOM 497 CG2 THR A 34 0.543 -2.583 8.954 1.00 1.29 C ATOM 0 H THR A 34 0.083 -0.264 7.776 1.00 0.62 H new ATOM 0 HA THR A 34 -2.122 -1.210 9.470 1.00 0.71 H new ATOM 0 HB THR A 34 -0.556 -2.236 10.747 1.00 0.74 H new ATOM 0 HG1 THR A 34 1.321 -1.312 11.362 1.00 1.39 H new ATOM 0 HG21 THR A 34 1.308 -3.201 9.425 1.00 1.29 H new ATOM 0 HG22 THR A 34 -0.241 -3.223 8.548 1.00 1.29 H new ATOM 0 HG23 THR A 34 0.991 -2.003 8.148 1.00 1.29 H new ATOM 505 N LYS A 35 -0.607 1.637 9.832 1.00 0.65 N ATOM 506 CA LYS A 35 -0.616 2.884 10.602 1.00 0.71 C ATOM 507 C LYS A 35 -0.240 4.084 9.734 1.00 0.69 C ATOM 508 O LYS A 35 0.858 4.132 9.179 1.00 0.62 O ATOM 509 CB LYS A 35 0.379 2.765 11.765 1.00 0.72 C ATOM 510 CG LYS A 35 0.077 3.663 12.953 1.00 1.32 C ATOM 511 CD LYS A 35 0.112 5.136 12.577 1.00 1.46 C ATOM 512 CE LYS A 35 0.264 6.021 13.806 1.00 2.02 C ATOM 513 NZ LYS A 35 1.106 7.218 13.532 1.00 2.54 N ATOM 0 H LYS A 35 -0.081 1.680 8.959 1.00 0.65 H new ATOM 0 HA LYS A 35 -1.626 3.044 10.979 1.00 0.71 H new ATOM 0 HB2 LYS A 35 0.398 1.730 12.105 1.00 0.72 H new ATOM 0 HB3 LYS A 35 1.378 2.997 11.396 1.00 0.72 H new ATOM 0 HG2 LYS A 35 -0.905 3.415 13.355 1.00 1.32 H new ATOM 0 HG3 LYS A 35 0.802 3.473 13.744 1.00 1.32 H new ATOM 0 HD2 LYS A 35 0.940 5.318 11.891 1.00 1.46 H new ATOM 0 HD3 LYS A 35 -0.804 5.400 12.048 1.00 1.46 H new ATOM 0 HE2 LYS A 35 -0.721 6.341 14.146 1.00 2.02 H new ATOM 0 HE3 LYS A 35 0.709 5.443 14.616 1.00 2.02 H new ATOM 0 HZ1 LYS A 35 0.736 8.032 14.064 1.00 2.54 H new ATOM 0 HZ2 LYS A 35 2.085 7.028 13.826 1.00 2.54 H new ATOM 0 HZ3 LYS A 35 1.086 7.431 12.514 1.00 2.54 H new ATOM 527 N ILE A 36 -1.145 5.056 9.631 1.00 0.86 N ATOM 528 CA ILE A 36 -0.886 6.255 8.838 1.00 0.92 C ATOM 529 C ILE A 36 -0.506 7.439 9.737 1.00 0.98 C ATOM 530 O ILE A 36 -1.250 7.799 10.652 1.00 1.06 O ATOM 531 CB ILE A 36 -2.102 6.640 7.967 1.00 1.03 C ATOM 532 CG1 ILE A 36 -2.488 5.470 7.052 1.00 1.40 C ATOM 533 CG2 ILE A 36 -1.793 7.887 7.146 1.00 1.12 C ATOM 534 CD1 ILE A 36 -3.386 5.863 5.897 1.00 1.35 C ATOM 0 H ILE A 36 -2.059 5.037 10.084 1.00 0.86 H new ATOM 0 HA ILE A 36 -0.050 6.022 8.179 1.00 0.92 H new ATOM 0 HB ILE A 36 -2.946 6.862 8.620 1.00 1.03 H new ATOM 0 HG12 ILE A 36 -1.579 5.017 6.655 1.00 1.40 H new ATOM 0 HG13 ILE A 36 -2.991 4.707 7.647 1.00 1.40 H new ATOM 0 HG21 ILE A 36 -2.659 8.146 6.537 1.00 1.12 H new ATOM 0 HG22 ILE A 36 -1.560 8.715 7.816 1.00 1.12 H new ATOM 0 HG23 ILE A 36 -0.939 7.693 6.497 1.00 1.12 H new ATOM 0 HD11 ILE A 36 -3.614 4.982 5.297 1.00 1.35 H new ATOM 0 HD12 ILE A 36 -4.312 6.288 6.284 1.00 1.35 H new ATOM 0 HD13 ILE A 36 -2.879 6.603 5.277 1.00 1.35 H new ATOM 546 N ILE A 37 0.654 8.038 9.463 1.00 1.03 N ATOM 547 CA ILE A 37 1.144 9.182 10.232 1.00 1.10 C ATOM 548 C ILE A 37 0.456 10.473 9.779 1.00 1.10 C ATOM 549 O ILE A 37 0.103 10.619 8.606 1.00 1.37 O ATOM 550 CB ILE A 37 2.679 9.332 10.084 1.00 1.14 C ATOM 551 CG1 ILE A 37 3.406 8.208 10.828 1.00 1.47 C ATOM 552 CG2 ILE A 37 3.148 10.686 10.593 1.00 1.32 C ATOM 553 CD1 ILE A 37 3.519 6.925 10.035 1.00 1.68 C ATOM 0 H ILE A 37 1.275 7.747 8.708 1.00 1.03 H new ATOM 0 HA ILE A 37 0.908 9.001 11.281 1.00 1.10 H new ATOM 0 HB ILE A 37 2.919 9.263 9.023 1.00 1.14 H new ATOM 0 HG12 ILE A 37 4.406 8.549 11.094 1.00 1.47 H new ATOM 0 HG13 ILE A 37 2.880 8.003 11.761 1.00 1.47 H new ATOM 0 HG21 ILE A 37 4.229 10.764 10.477 1.00 1.32 H new ATOM 0 HG22 ILE A 37 2.664 11.477 10.021 1.00 1.32 H new ATOM 0 HG23 ILE A 37 2.888 10.789 11.647 1.00 1.32 H new ATOM 0 HD11 ILE A 37 4.045 6.176 10.627 1.00 1.68 H new ATOM 0 HD12 ILE A 37 2.522 6.559 9.791 1.00 1.68 H new ATOM 0 HD13 ILE A 37 4.071 7.114 9.115 1.00 1.68 H new ATOM 565 N GLU A 38 0.271 11.407 10.717 1.00 0.96 N ATOM 566 CA GLU A 38 -0.371 12.687 10.415 1.00 0.99 C ATOM 567 C GLU A 38 0.447 13.484 9.399 1.00 1.31 C ATOM 568 O GLU A 38 1.675 13.384 9.361 1.00 1.64 O ATOM 569 CB GLU A 38 -0.562 13.507 11.695 1.00 1.23 C ATOM 570 CG GLU A 38 -1.798 13.116 12.491 1.00 1.71 C ATOM 571 CD GLU A 38 -1.513 12.032 13.514 1.00 2.41 C ATOM 572 OE1 GLU A 38 -1.533 10.840 13.139 1.00 3.11 O ATOM 573 OE2 GLU A 38 -1.264 12.374 14.690 1.00 2.79 O ATOM 0 H GLU A 38 0.557 11.300 11.690 1.00 0.96 H new ATOM 0 HA GLU A 38 -1.349 12.477 9.981 1.00 0.99 H new ATOM 0 HB2 GLU A 38 0.319 13.389 12.326 1.00 1.23 H new ATOM 0 HB3 GLU A 38 -0.628 14.563 11.433 1.00 1.23 H new ATOM 0 HG2 GLU A 38 -2.192 13.996 12.999 1.00 1.71 H new ATOM 0 HG3 GLU A 38 -2.572 12.770 11.806 1.00 1.71 H new ATOM 580 N GLY A 39 -0.248 14.277 8.581 1.00 1.69 N ATOM 581 CA GLY A 39 0.414 15.088 7.570 1.00 2.36 C ATOM 582 C GLY A 39 1.225 14.276 6.564 1.00 2.68 C ATOM 583 O GLY A 39 2.088 14.825 5.879 1.00 3.15 O ATOM 0 H GLY A 39 -1.263 14.371 8.602 1.00 1.69 H new ATOM 0 HA2 GLY A 39 -0.337 15.668 7.034 1.00 2.36 H new ATOM 0 HA3 GLY A 39 1.074 15.801 8.064 1.00 2.36 H new ATOM 587 N GLY A 40 0.956 12.968 6.477 1.00 2.49 N ATOM 588 CA GLY A 40 1.683 12.115 5.549 1.00 2.80 C ATOM 589 C GLY A 40 1.037 12.054 4.175 1.00 2.61 C ATOM 590 O GLY A 40 -0.092 12.508 3.996 1.00 2.37 O ATOM 0 H GLY A 40 0.248 12.488 7.033 1.00 2.49 H new ATOM 0 HA2 GLY A 40 2.704 12.482 5.449 1.00 2.80 H new ATOM 0 HA3 GLY A 40 1.745 11.108 5.961 1.00 2.80 H new ATOM 594 N ALA A 41 1.761 11.495 3.203 1.00 2.83 N ATOM 595 CA ALA A 41 1.265 11.370 1.829 1.00 2.70 C ATOM 596 C ALA A 41 -0.148 10.787 1.789 1.00 2.11 C ATOM 597 O ALA A 41 -1.055 11.389 1.211 1.00 2.06 O ATOM 598 CB ALA A 41 2.214 10.513 1.003 1.00 3.00 C ATOM 0 H ALA A 41 2.699 11.119 3.343 1.00 2.83 H new ATOM 0 HA ALA A 41 1.221 12.371 1.400 1.00 2.70 H new ATOM 0 HB1 ALA A 41 1.834 10.428 -0.015 1.00 3.00 H new ATOM 0 HB2 ALA A 41 3.200 10.976 0.985 1.00 3.00 H new ATOM 0 HB3 ALA A 41 2.288 9.520 1.447 1.00 3.00 H new ATOM 604 N ALA A 42 -0.333 9.618 2.409 1.00 1.82 N ATOM 605 CA ALA A 42 -1.642 8.964 2.442 1.00 1.36 C ATOM 606 C ALA A 42 -2.638 9.771 3.274 1.00 1.16 C ATOM 607 O ALA A 42 -3.745 10.060 2.819 1.00 1.02 O ATOM 608 CB ALA A 42 -1.514 7.550 2.991 1.00 1.50 C ATOM 0 H ALA A 42 0.405 9.107 2.893 1.00 1.82 H new ATOM 0 HA ALA A 42 -2.020 8.911 1.421 1.00 1.36 H new ATOM 0 HB1 ALA A 42 -2.496 7.077 3.009 1.00 1.50 H new ATOM 0 HB2 ALA A 42 -0.844 6.972 2.355 1.00 1.50 H new ATOM 0 HB3 ALA A 42 -1.110 7.588 4.003 1.00 1.50 H new ATOM 614 N HIS A 43 -2.233 10.127 4.497 1.00 1.34 N ATOM 615 CA HIS A 43 -3.078 10.903 5.410 1.00 1.21 C ATOM 616 C HIS A 43 -3.630 12.162 4.733 1.00 1.08 C ATOM 617 O HIS A 43 -4.818 12.468 4.852 1.00 1.15 O ATOM 618 CB HIS A 43 -2.275 11.289 6.656 1.00 1.39 C ATOM 619 CG HIS A 43 -3.075 11.999 7.702 1.00 1.16 C ATOM 620 ND1 HIS A 43 -3.229 13.369 7.730 1.00 1.34 N ATOM 621 CD2 HIS A 43 -3.757 11.523 8.770 1.00 1.15 C ATOM 622 CE1 HIS A 43 -3.968 13.706 8.771 1.00 1.22 C ATOM 623 NE2 HIS A 43 -4.302 12.604 9.417 1.00 1.28 N ATOM 0 H HIS A 43 -1.318 9.888 4.880 1.00 1.34 H new ATOM 0 HA HIS A 43 -3.925 10.280 5.697 1.00 1.21 H new ATOM 0 HB2 HIS A 43 -1.845 10.387 7.092 1.00 1.39 H new ATOM 0 HB3 HIS A 43 -1.443 11.926 6.356 1.00 1.39 H new ATOM 0 HD2 HIS A 43 -3.854 10.487 9.059 1.00 1.15 H new ATOM 0 HE1 HIS A 43 -4.251 14.711 9.047 1.00 1.22 H new ATOM 0 HE2 HIS A 43 -4.873 12.563 10.261 1.00 1.28 H new ATOM 632 N LYS A 44 -2.759 12.884 4.025 1.00 1.15 N ATOM 633 CA LYS A 44 -3.152 14.109 3.327 1.00 1.31 C ATOM 634 C LYS A 44 -4.035 13.802 2.117 1.00 1.39 C ATOM 635 O LYS A 44 -4.990 14.528 1.839 1.00 1.46 O ATOM 636 CB LYS A 44 -1.912 14.890 2.880 1.00 1.74 C ATOM 637 CG LYS A 44 -1.174 15.572 4.022 1.00 1.89 C ATOM 638 CD LYS A 44 0.177 16.107 3.572 1.00 2.36 C ATOM 639 CE LYS A 44 0.585 17.336 4.370 1.00 2.17 C ATOM 640 NZ LYS A 44 1.186 18.389 3.503 1.00 2.66 N ATOM 0 H LYS A 44 -1.774 12.640 3.920 1.00 1.15 H new ATOM 0 HA LYS A 44 -3.728 14.717 4.025 1.00 1.31 H new ATOM 0 HB2 LYS A 44 -1.228 14.209 2.373 1.00 1.74 H new ATOM 0 HB3 LYS A 44 -2.211 15.643 2.151 1.00 1.74 H new ATOM 0 HG2 LYS A 44 -1.780 16.391 4.410 1.00 1.89 H new ATOM 0 HG3 LYS A 44 -1.033 14.865 4.839 1.00 1.89 H new ATOM 0 HD2 LYS A 44 0.933 15.330 3.686 1.00 2.36 H new ATOM 0 HD3 LYS A 44 0.135 16.358 2.512 1.00 2.36 H new ATOM 0 HE2 LYS A 44 -0.287 17.742 4.882 1.00 2.17 H new ATOM 0 HE3 LYS A 44 1.301 17.048 5.140 1.00 2.17 H new ATOM 0 HZ1 LYS A 44 1.450 19.209 4.085 1.00 2.66 H new ATOM 0 HZ2 LYS A 44 2.033 18.010 3.034 1.00 2.66 H new ATOM 0 HZ3 LYS A 44 0.494 18.683 2.784 1.00 2.66 H new ATOM 654 N ASP A 45 -3.713 12.718 1.405 1.00 1.59 N ATOM 655 CA ASP A 45 -4.479 12.310 0.229 1.00 1.86 C ATOM 656 C ASP A 45 -5.924 11.979 0.605 1.00 1.89 C ATOM 657 O ASP A 45 -6.864 12.476 -0.018 1.00 1.97 O ATOM 658 CB ASP A 45 -3.821 11.095 -0.436 1.00 2.33 C ATOM 659 CG ASP A 45 -4.120 11.011 -1.921 1.00 2.69 C ATOM 660 OD1 ASP A 45 -5.263 10.655 -2.279 1.00 2.80 O ATOM 661 OD2 ASP A 45 -3.210 11.300 -2.727 1.00 3.24 O ATOM 0 H ASP A 45 -2.926 12.108 1.625 1.00 1.59 H new ATOM 0 HA ASP A 45 -4.489 13.142 -0.475 1.00 1.86 H new ATOM 0 HB2 ASP A 45 -2.742 11.144 -0.288 1.00 2.33 H new ATOM 0 HB3 ASP A 45 -4.168 10.185 0.053 1.00 2.33 H new ATOM 666 N GLY A 46 -6.088 11.137 1.628 1.00 2.08 N ATOM 667 CA GLY A 46 -7.416 10.750 2.078 1.00 2.49 C ATOM 668 C GLY A 46 -7.926 9.480 1.413 1.00 2.11 C ATOM 669 O GLY A 46 -8.753 8.768 1.988 1.00 2.47 O ATOM 0 H GLY A 46 -5.321 10.716 2.153 1.00 2.08 H new ATOM 0 HA2 GLY A 46 -7.399 10.606 3.158 1.00 2.49 H new ATOM 0 HA3 GLY A 46 -8.113 11.564 1.876 1.00 2.49 H new ATOM 673 N LYS A 47 -7.436 9.192 0.203 1.00 1.87 N ATOM 674 CA LYS A 47 -7.852 7.999 -0.533 1.00 2.32 C ATOM 675 C LYS A 47 -7.416 6.722 0.188 1.00 1.93 C ATOM 676 O LYS A 47 -8.176 5.755 0.260 1.00 1.95 O ATOM 677 CB LYS A 47 -7.279 8.019 -1.955 1.00 2.80 C ATOM 678 CG LYS A 47 -7.971 9.013 -2.875 1.00 3.64 C ATOM 679 CD LYS A 47 -7.315 9.057 -4.248 1.00 4.17 C ATOM 680 CE LYS A 47 -7.353 10.456 -4.846 1.00 5.03 C ATOM 681 NZ LYS A 47 -8.635 10.727 -5.556 1.00 5.67 N ATOM 0 H LYS A 47 -6.752 9.770 -0.285 1.00 1.87 H new ATOM 0 HA LYS A 47 -8.941 8.006 -0.587 1.00 2.32 H new ATOM 0 HB2 LYS A 47 -6.217 8.260 -1.907 1.00 2.80 H new ATOM 0 HB3 LYS A 47 -7.361 7.021 -2.385 1.00 2.80 H new ATOM 0 HG2 LYS A 47 -9.021 8.741 -2.981 1.00 3.64 H new ATOM 0 HG3 LYS A 47 -7.943 10.006 -2.426 1.00 3.64 H new ATOM 0 HD2 LYS A 47 -6.280 8.724 -4.168 1.00 4.17 H new ATOM 0 HD3 LYS A 47 -7.823 8.362 -4.916 1.00 4.17 H new ATOM 0 HE2 LYS A 47 -7.215 11.192 -4.054 1.00 5.03 H new ATOM 0 HE3 LYS A 47 -6.522 10.576 -5.541 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 -8.618 11.690 -5.948 1.00 5.67 H new ATOM 0 HZ2 LYS A 47 -8.756 10.041 -6.329 1.00 5.67 H new ATOM 0 HZ3 LYS A 47 -9.427 10.639 -4.888 1.00 5.67 H new ATOM 695 N LEU A 48 -6.191 6.724 0.721 1.00 1.68 N ATOM 696 CA LEU A 48 -5.666 5.563 1.433 1.00 1.38 C ATOM 697 C LEU A 48 -6.045 5.602 2.913 1.00 1.28 C ATOM 698 O LEU A 48 -5.743 6.564 3.623 1.00 1.35 O ATOM 699 CB LEU A 48 -4.142 5.478 1.286 1.00 1.19 C ATOM 700 CG LEU A 48 -3.550 4.072 1.450 1.00 1.09 C ATOM 701 CD1 LEU A 48 -2.196 3.974 0.765 1.00 1.56 C ATOM 702 CD2 LEU A 48 -3.430 3.707 2.923 1.00 1.06 C ATOM 0 H LEU A 48 -5.549 7.515 0.672 1.00 1.68 H new ATOM 0 HA LEU A 48 -6.114 4.675 0.987 1.00 1.38 H new ATOM 0 HB2 LEU A 48 -3.865 5.859 0.303 1.00 1.19 H new ATOM 0 HB3 LEU A 48 -3.684 6.137 2.024 1.00 1.19 H new ATOM 0 HG LEU A 48 -4.227 3.362 0.974 1.00 1.09 H new ATOM 0 HD11 LEU A 48 -1.795 2.969 0.894 1.00 1.56 H new ATOM 0 HD12 LEU A 48 -2.310 4.186 -0.298 1.00 1.56 H new ATOM 0 HD13 LEU A 48 -1.511 4.697 1.207 1.00 1.56 H new ATOM 0 HD21 LEU A 48 -3.008 2.706 3.017 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -2.779 4.424 3.424 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -4.417 3.729 3.385 1.00 1.06 H new ATOM 714 N GLN A 49 -6.702 4.536 3.363 1.00 1.21 N ATOM 715 CA GLN A 49 -7.130 4.403 4.748 1.00 1.17 C ATOM 716 C GLN A 49 -6.843 2.989 5.253 1.00 1.09 C ATOM 717 O GLN A 49 -6.897 2.030 4.482 1.00 1.14 O ATOM 718 CB GLN A 49 -8.624 4.719 4.874 1.00 1.30 C ATOM 719 CG GLN A 49 -9.545 3.642 4.312 1.00 1.46 C ATOM 720 CD GLN A 49 -9.570 3.616 2.796 1.00 1.45 C ATOM 721 OE1 GLN A 49 -8.912 2.622 2.209 1.00 1.54 O flip ATOM 722 NE2 GLN A 49 -10.175 4.479 2.159 1.00 1.52 N flip ATOM 0 H GLN A 49 -6.952 3.741 2.775 1.00 1.21 H new ATOM 0 HA GLN A 49 -6.572 5.113 5.358 1.00 1.17 H new ATOM 0 HB2 GLN A 49 -8.863 4.871 5.926 1.00 1.30 H new ATOM 0 HB3 GLN A 49 -8.829 5.659 4.361 1.00 1.30 H new ATOM 0 HG2 GLN A 49 -9.224 2.668 4.681 1.00 1.46 H new ATOM 0 HG3 GLN A 49 -10.556 3.806 4.684 1.00 1.46 H new ATOM 0 HE21 GLN A 49 -10.667 5.225 2.651 1.00 1.52 H new ATOM 0 HE22 GLN A 49 -10.184 4.448 1.140 1.00 1.52 H new ATOM 731 N ILE A 50 -6.538 2.860 6.546 1.00 1.06 N ATOM 732 CA ILE A 50 -6.245 1.551 7.143 1.00 1.03 C ATOM 733 C ILE A 50 -7.216 0.478 6.638 1.00 1.05 C ATOM 734 O ILE A 50 -8.417 0.729 6.514 1.00 1.16 O ATOM 735 CB ILE A 50 -6.306 1.598 8.687 1.00 1.08 C ATOM 736 CG1 ILE A 50 -7.586 2.295 9.163 1.00 1.76 C ATOM 737 CG2 ILE A 50 -5.075 2.302 9.242 1.00 1.14 C ATOM 738 CD1 ILE A 50 -8.313 1.548 10.261 1.00 2.56 C ATOM 0 H ILE A 50 -6.487 3.642 7.199 1.00 1.06 H new ATOM 0 HA ILE A 50 -5.231 1.293 6.838 1.00 1.03 H new ATOM 0 HB ILE A 50 -6.321 0.574 9.061 1.00 1.08 H new ATOM 0 HG12 ILE A 50 -7.334 3.294 9.520 1.00 1.76 H new ATOM 0 HG13 ILE A 50 -8.258 2.420 8.314 1.00 1.76 H new ATOM 0 HG21 ILE A 50 -5.131 2.328 10.330 1.00 1.14 H new ATOM 0 HG22 ILE A 50 -4.179 1.762 8.937 1.00 1.14 H new ATOM 0 HG23 ILE A 50 -5.033 3.321 8.856 1.00 1.14 H new ATOM 0 HD11 ILE A 50 -9.208 2.101 10.546 1.00 2.56 H new ATOM 0 HD12 ILE A 50 -8.597 0.559 9.902 1.00 2.56 H new ATOM 0 HD13 ILE A 50 -7.658 1.446 11.127 1.00 2.56 H new ATOM 750 N GLY A 51 -6.692 -0.718 6.354 1.00 1.02 N ATOM 751 CA GLY A 51 -7.529 -1.809 5.873 1.00 1.10 C ATOM 752 C GLY A 51 -7.398 -2.069 4.381 1.00 1.04 C ATOM 753 O GLY A 51 -7.713 -3.170 3.924 1.00 1.03 O ATOM 0 H GLY A 51 -5.703 -0.949 6.449 1.00 1.02 H new ATOM 0 HA2 GLY A 51 -7.271 -2.719 6.415 1.00 1.10 H new ATOM 0 HA3 GLY A 51 -8.570 -1.585 6.103 1.00 1.10 H new ATOM 757 N ASP A 52 -6.937 -1.075 3.608 1.00 1.04 N ATOM 758 CA ASP A 52 -6.785 -1.252 2.174 1.00 1.01 C ATOM 759 C ASP A 52 -5.616 -2.176 1.853 1.00 0.91 C ATOM 760 O ASP A 52 -4.642 -2.263 2.618 1.00 0.88 O ATOM 761 CB ASP A 52 -6.608 0.095 1.460 1.00 1.03 C ATOM 762 CG ASP A 52 -5.622 1.033 2.132 1.00 1.11 C ATOM 763 OD1 ASP A 52 -4.654 0.554 2.764 1.00 1.55 O ATOM 764 OD2 ASP A 52 -5.819 2.255 2.013 1.00 1.56 O ATOM 0 H ASP A 52 -6.668 -0.154 3.955 1.00 1.04 H new ATOM 0 HA ASP A 52 -7.701 -1.715 1.807 1.00 1.01 H new ATOM 0 HB2 ASP A 52 -6.277 -0.089 0.438 1.00 1.03 H new ATOM 0 HB3 ASP A 52 -7.577 0.590 1.397 1.00 1.03 H new ATOM 769 N LYS A 53 -5.714 -2.852 0.708 1.00 0.88 N ATOM 770 CA LYS A 53 -4.667 -3.762 0.266 1.00 0.82 C ATOM 771 C LYS A 53 -3.982 -3.230 -0.984 1.00 0.76 C ATOM 772 O LYS A 53 -4.588 -2.552 -1.805 1.00 0.87 O ATOM 773 CB LYS A 53 -5.236 -5.158 -0.006 1.00 0.94 C ATOM 774 CG LYS A 53 -6.463 -5.168 -0.906 1.00 1.33 C ATOM 775 CD LYS A 53 -7.567 -6.036 -0.326 1.00 1.83 C ATOM 776 CE LYS A 53 -7.690 -7.354 -1.079 1.00 2.37 C ATOM 777 NZ LYS A 53 -8.268 -8.437 -0.233 1.00 3.23 N ATOM 0 H LYS A 53 -6.509 -2.784 0.073 1.00 0.88 H new ATOM 0 HA LYS A 53 -3.930 -3.835 1.066 1.00 0.82 H new ATOM 0 HB2 LYS A 53 -4.460 -5.772 -0.463 1.00 0.94 H new ATOM 0 HB3 LYS A 53 -5.493 -5.625 0.945 1.00 0.94 H new ATOM 0 HG2 LYS A 53 -6.829 -4.150 -1.036 1.00 1.33 H new ATOM 0 HG3 LYS A 53 -6.189 -5.537 -1.894 1.00 1.33 H new ATOM 0 HD2 LYS A 53 -7.362 -6.234 0.726 1.00 1.83 H new ATOM 0 HD3 LYS A 53 -8.515 -5.500 -0.370 1.00 1.83 H new ATOM 0 HE2 LYS A 53 -8.317 -7.210 -1.959 1.00 2.37 H new ATOM 0 HE3 LYS A 53 -6.706 -7.660 -1.435 1.00 2.37 H new ATOM 0 HZ1 LYS A 53 -8.238 -9.337 -0.753 1.00 3.23 H new ATOM 0 HZ2 LYS A 53 -7.715 -8.525 0.643 1.00 3.23 H new ATOM 0 HZ3 LYS A 53 -9.254 -8.205 0.002 1.00 3.23 H new ATOM 791 N LEU A 54 -2.708 -3.541 -1.104 1.00 0.64 N ATOM 792 CA LEU A 54 -1.922 -3.081 -2.239 1.00 0.66 C ATOM 793 C LEU A 54 -1.853 -4.129 -3.341 1.00 0.64 C ATOM 794 O LEU A 54 -1.091 -5.094 -3.258 1.00 0.79 O ATOM 795 CB LEU A 54 -0.518 -2.665 -1.796 1.00 0.73 C ATOM 796 CG LEU A 54 -0.061 -1.296 -2.310 1.00 0.83 C ATOM 797 CD1 LEU A 54 0.996 -0.699 -1.392 1.00 1.11 C ATOM 798 CD2 LEU A 54 0.463 -1.407 -3.735 1.00 1.72 C ATOM 0 H LEU A 54 -2.192 -4.109 -0.433 1.00 0.64 H new ATOM 0 HA LEU A 54 -2.426 -2.207 -2.651 1.00 0.66 H new ATOM 0 HB2 LEU A 54 -0.483 -2.658 -0.707 1.00 0.73 H new ATOM 0 HB3 LEU A 54 0.193 -3.420 -2.133 1.00 0.73 H new ATOM 0 HG LEU A 54 -0.922 -0.628 -2.313 1.00 0.83 H new ATOM 0 HD11 LEU A 54 1.305 0.273 -1.777 1.00 1.11 H new ATOM 0 HD12 LEU A 54 0.582 -0.578 -0.391 1.00 1.11 H new ATOM 0 HD13 LEU A 54 1.859 -1.364 -1.350 1.00 1.11 H new ATOM 0 HD21 LEU A 54 0.783 -0.425 -4.083 1.00 1.72 H new ATOM 0 HD22 LEU A 54 1.309 -2.094 -3.759 1.00 1.72 H new ATOM 0 HD23 LEU A 54 -0.327 -1.782 -4.385 1.00 1.72 H new ATOM 810 N LEU A 55 -2.648 -3.906 -4.387 1.00 0.56 N ATOM 811 CA LEU A 55 -2.679 -4.796 -5.538 1.00 0.58 C ATOM 812 C LEU A 55 -1.342 -4.733 -6.267 1.00 0.54 C ATOM 813 O LEU A 55 -0.717 -5.765 -6.516 1.00 0.56 O ATOM 814 CB LEU A 55 -3.826 -4.415 -6.483 1.00 0.66 C ATOM 815 CG LEU A 55 -3.836 -5.147 -7.829 1.00 0.91 C ATOM 816 CD1 LEU A 55 -5.214 -5.728 -8.113 1.00 1.27 C ATOM 817 CD2 LEU A 55 -3.409 -4.208 -8.950 1.00 1.87 C ATOM 0 H LEU A 55 -3.282 -3.110 -4.457 1.00 0.56 H new ATOM 0 HA LEU A 55 -2.850 -5.816 -5.195 1.00 0.58 H new ATOM 0 HB2 LEU A 55 -4.772 -4.608 -5.976 1.00 0.66 H new ATOM 0 HB3 LEU A 55 -3.778 -3.343 -6.672 1.00 0.66 H new ATOM 0 HG LEU A 55 -3.122 -5.969 -7.778 1.00 0.91 H new ATOM 0 HD11 LEU A 55 -5.201 -6.244 -9.073 1.00 1.27 H new ATOM 0 HD12 LEU A 55 -5.481 -6.433 -7.326 1.00 1.27 H new ATOM 0 HD13 LEU A 55 -5.949 -4.924 -8.144 1.00 1.27 H new ATOM 0 HD21 LEU A 55 -3.422 -4.745 -9.899 1.00 1.87 H new ATOM 0 HD22 LEU A 55 -4.098 -3.365 -9.001 1.00 1.87 H new ATOM 0 HD23 LEU A 55 -2.401 -3.842 -8.754 1.00 1.87 H new ATOM 829 N ALA A 56 -0.902 -3.512 -6.596 1.00 0.51 N ATOM 830 CA ALA A 56 0.376 -3.328 -7.283 1.00 0.49 C ATOM 831 C ALA A 56 0.936 -1.921 -7.055 1.00 0.53 C ATOM 832 O ALA A 56 0.200 -1.005 -6.701 1.00 0.67 O ATOM 833 CB ALA A 56 0.210 -3.593 -8.779 1.00 0.54 C ATOM 0 H ALA A 56 -1.407 -2.648 -6.399 1.00 0.51 H new ATOM 0 HA ALA A 56 1.087 -4.042 -6.868 1.00 0.49 H new ATOM 0 HB1 ALA A 56 1.167 -3.453 -9.282 1.00 0.54 H new ATOM 0 HB2 ALA A 56 -0.134 -4.616 -8.931 1.00 0.54 H new ATOM 0 HB3 ALA A 56 -0.522 -2.899 -9.192 1.00 0.54 H new ATOM 839 N VAL A 57 2.244 -1.754 -7.252 1.00 0.50 N ATOM 840 CA VAL A 57 2.882 -0.452 -7.066 1.00 0.59 C ATOM 841 C VAL A 57 4.083 -0.290 -8.002 1.00 0.53 C ATOM 842 O VAL A 57 5.052 -1.040 -7.919 1.00 0.52 O ATOM 843 CB VAL A 57 3.320 -0.234 -5.598 1.00 0.77 C ATOM 844 CG1 VAL A 57 4.299 -1.307 -5.153 1.00 1.42 C ATOM 845 CG2 VAL A 57 3.917 1.154 -5.412 1.00 1.47 C ATOM 0 H VAL A 57 2.879 -2.499 -7.539 1.00 0.50 H new ATOM 0 HA VAL A 57 2.139 0.306 -7.313 1.00 0.59 H new ATOM 0 HB VAL A 57 2.433 -0.310 -4.970 1.00 0.77 H new ATOM 0 HG11 VAL A 57 4.589 -1.128 -4.118 1.00 1.42 H new ATOM 0 HG12 VAL A 57 3.827 -2.286 -5.233 1.00 1.42 H new ATOM 0 HG13 VAL A 57 5.184 -1.278 -5.788 1.00 1.42 H new ATOM 0 HG21 VAL A 57 4.218 1.284 -4.372 1.00 1.47 H new ATOM 0 HG22 VAL A 57 4.788 1.265 -6.058 1.00 1.47 H new ATOM 0 HG23 VAL A 57 3.174 1.908 -5.672 1.00 1.47 H new ATOM 855 N ASN A 58 3.997 0.690 -8.905 1.00 0.57 N ATOM 856 CA ASN A 58 5.065 0.950 -9.876 1.00 0.58 C ATOM 857 C ASN A 58 5.179 -0.200 -10.887 1.00 0.59 C ATOM 858 O ASN A 58 6.281 -0.585 -11.284 1.00 0.60 O ATOM 859 CB ASN A 58 6.408 1.177 -9.164 1.00 0.57 C ATOM 860 CG ASN A 58 6.350 2.319 -8.164 1.00 0.80 C ATOM 861 OD1 ASN A 58 6.574 2.124 -6.969 1.00 1.39 O ATOM 862 ND2 ASN A 58 6.049 3.520 -8.648 1.00 1.49 N ATOM 0 H ASN A 58 3.197 1.318 -8.985 1.00 0.57 H new ATOM 0 HA ASN A 58 4.808 1.859 -10.421 1.00 0.58 H new ATOM 0 HB2 ASN A 58 6.702 0.262 -8.649 1.00 0.57 H new ATOM 0 HB3 ASN A 58 7.178 1.387 -9.906 1.00 0.57 H new ATOM 0 HD21 ASN A 58 5.997 4.324 -8.022 1.00 1.49 H new ATOM 0 HD22 ASN A 58 5.870 3.638 -9.645 1.00 1.49 H new ATOM 869 N ASN A 59 4.018 -0.735 -11.294 1.00 0.60 N ATOM 870 CA ASN A 59 3.938 -1.840 -12.263 1.00 0.65 C ATOM 871 C ASN A 59 4.145 -3.217 -11.611 1.00 0.61 C ATOM 872 O ASN A 59 3.862 -4.241 -12.237 1.00 0.67 O ATOM 873 CB ASN A 59 4.946 -1.650 -13.405 1.00 0.71 C ATOM 874 CG ASN A 59 4.319 -1.866 -14.771 1.00 1.18 C ATOM 875 OD1 ASN A 59 3.939 -0.912 -15.448 1.00 1.74 O ATOM 876 ND2 ASN A 59 4.208 -3.126 -15.182 1.00 1.52 N ATOM 0 H ASN A 59 3.109 -0.415 -10.961 1.00 0.60 H new ATOM 0 HA ASN A 59 2.926 -1.815 -12.668 1.00 0.65 H new ATOM 0 HB2 ASN A 59 5.363 -0.644 -13.354 1.00 0.71 H new ATOM 0 HB3 ASN A 59 5.775 -2.346 -13.274 1.00 0.71 H new ATOM 0 HD21 ASN A 59 3.794 -3.331 -16.091 1.00 1.52 H new ATOM 0 HD22 ASN A 59 4.537 -3.887 -14.588 1.00 1.52 H new ATOM 883 N VAL A 60 4.632 -3.250 -10.363 1.00 0.53 N ATOM 884 CA VAL A 60 4.856 -4.519 -9.667 1.00 0.52 C ATOM 885 C VAL A 60 3.659 -4.884 -8.797 1.00 0.51 C ATOM 886 O VAL A 60 3.042 -4.011 -8.194 1.00 0.50 O ATOM 887 CB VAL A 60 6.126 -4.488 -8.780 1.00 0.50 C ATOM 888 CG1 VAL A 60 7.343 -4.061 -9.585 1.00 0.51 C ATOM 889 CG2 VAL A 60 5.943 -3.584 -7.566 1.00 0.54 C ATOM 0 H VAL A 60 4.875 -2.421 -9.822 1.00 0.53 H new ATOM 0 HA VAL A 60 4.994 -5.271 -10.444 1.00 0.52 H new ATOM 0 HB VAL A 60 6.291 -5.502 -8.417 1.00 0.50 H new ATOM 0 HG11 VAL A 60 8.220 -4.048 -8.939 1.00 0.51 H new ATOM 0 HG12 VAL A 60 7.504 -4.765 -10.401 1.00 0.51 H new ATOM 0 HG13 VAL A 60 7.178 -3.064 -9.993 1.00 0.51 H new ATOM 0 HG21 VAL A 60 6.855 -3.588 -6.968 1.00 0.54 H new ATOM 0 HG22 VAL A 60 5.731 -2.568 -7.898 1.00 0.54 H new ATOM 0 HG23 VAL A 60 5.112 -3.949 -6.963 1.00 0.54 H new ATOM 899 N CYS A 61 3.342 -6.173 -8.712 1.00 0.53 N ATOM 900 CA CYS A 61 2.224 -6.617 -7.885 1.00 0.54 C ATOM 901 C CYS A 61 2.671 -6.742 -6.434 1.00 0.58 C ATOM 902 O CYS A 61 3.686 -7.378 -6.139 1.00 0.72 O ATOM 903 CB CYS A 61 1.651 -7.937 -8.390 1.00 0.56 C ATOM 904 SG CYS A 61 2.841 -9.299 -8.442 1.00 0.71 S ATOM 0 H CYS A 61 3.836 -6.920 -9.199 1.00 0.53 H new ATOM 0 HA CYS A 61 1.432 -5.871 -7.949 1.00 0.54 H new ATOM 0 HB2 CYS A 61 0.816 -8.225 -7.751 1.00 0.56 H new ATOM 0 HB3 CYS A 61 1.248 -7.785 -9.391 1.00 0.56 H new ATOM 0 HG CYS A 61 3.712 -9.151 -7.489 1.00 0.71 H new ATOM 910 N LEU A 62 1.902 -6.144 -5.532 1.00 0.55 N ATOM 911 CA LEU A 62 2.200 -6.192 -4.110 1.00 0.62 C ATOM 912 C LEU A 62 1.282 -7.176 -3.365 1.00 0.58 C ATOM 913 O LEU A 62 0.999 -6.998 -2.176 1.00 0.51 O ATOM 914 CB LEU A 62 2.107 -4.781 -3.526 1.00 0.77 C ATOM 915 CG LEU A 62 3.365 -4.310 -2.790 1.00 0.95 C ATOM 916 CD1 LEU A 62 4.544 -4.231 -3.747 1.00 1.71 C ATOM 917 CD2 LEU A 62 3.124 -2.965 -2.124 1.00 1.08 C ATOM 0 H LEU A 62 1.061 -5.616 -5.765 1.00 0.55 H new ATOM 0 HA LEU A 62 3.216 -6.564 -3.978 1.00 0.62 H new ATOM 0 HB2 LEU A 62 1.891 -4.081 -4.334 1.00 0.77 H new ATOM 0 HB3 LEU A 62 1.263 -4.742 -2.837 1.00 0.77 H new ATOM 0 HG LEU A 62 3.601 -5.037 -2.013 1.00 0.95 H new ATOM 0 HD11 LEU A 62 5.429 -3.895 -3.207 1.00 1.71 H new ATOM 0 HD12 LEU A 62 4.732 -5.216 -4.175 1.00 1.71 H new ATOM 0 HD13 LEU A 62 4.317 -3.526 -4.546 1.00 1.71 H new ATOM 0 HD21 LEU A 62 4.029 -2.648 -1.607 1.00 1.08 H new ATOM 0 HD22 LEU A 62 2.861 -2.226 -2.881 1.00 1.08 H new ATOM 0 HD23 LEU A 62 2.309 -3.055 -1.406 1.00 1.08 H new ATOM 929 N GLU A 63 0.794 -8.199 -4.073 1.00 0.72 N ATOM 930 CA GLU A 63 -0.111 -9.184 -3.475 1.00 0.80 C ATOM 931 C GLU A 63 0.544 -10.560 -3.309 1.00 0.95 C ATOM 932 O GLU A 63 0.052 -11.389 -2.540 1.00 1.83 O ATOM 933 CB GLU A 63 -1.379 -9.311 -4.322 1.00 0.86 C ATOM 934 CG GLU A 63 -2.216 -8.042 -4.353 1.00 1.12 C ATOM 935 CD GLU A 63 -3.417 -8.156 -5.271 1.00 1.31 C ATOM 936 OE1 GLU A 63 -3.229 -8.104 -6.504 1.00 1.65 O ATOM 937 OE2 GLU A 63 -4.547 -8.291 -4.756 1.00 1.96 O ATOM 0 H GLU A 63 1.009 -8.366 -5.056 1.00 0.72 H new ATOM 0 HA GLU A 63 -0.364 -8.824 -2.478 1.00 0.80 H new ATOM 0 HB2 GLU A 63 -1.100 -9.578 -5.341 1.00 0.86 H new ATOM 0 HB3 GLU A 63 -1.986 -10.128 -3.933 1.00 0.86 H new ATOM 0 HG2 GLU A 63 -2.556 -7.811 -3.343 1.00 1.12 H new ATOM 0 HG3 GLU A 63 -1.593 -7.209 -4.678 1.00 1.12 H new ATOM 944 N GLU A 64 1.645 -10.806 -4.025 1.00 1.04 N ATOM 945 CA GLU A 64 2.343 -12.090 -3.938 1.00 1.08 C ATOM 946 C GLU A 64 3.825 -11.895 -3.606 1.00 0.90 C ATOM 947 O GLU A 64 4.698 -12.527 -4.207 1.00 0.96 O ATOM 948 CB GLU A 64 2.184 -12.878 -5.244 1.00 1.28 C ATOM 949 CG GLU A 64 2.131 -12.001 -6.481 1.00 1.53 C ATOM 950 CD GLU A 64 1.981 -12.801 -7.761 1.00 2.14 C ATOM 951 OE1 GLU A 64 3.015 -13.184 -8.347 1.00 2.93 O ATOM 952 OE2 GLU A 64 0.829 -13.046 -8.178 1.00 2.40 O ATOM 0 H GLU A 64 2.069 -10.137 -4.667 1.00 1.04 H new ATOM 0 HA GLU A 64 1.891 -12.662 -3.128 1.00 1.08 H new ATOM 0 HB2 GLU A 64 3.015 -13.577 -5.340 1.00 1.28 H new ATOM 0 HB3 GLU A 64 1.272 -13.472 -5.191 1.00 1.28 H new ATOM 0 HG2 GLU A 64 1.296 -11.305 -6.392 1.00 1.53 H new ATOM 0 HG3 GLU A 64 3.040 -11.403 -6.536 1.00 1.53 H new ATOM 959 N VAL A 65 4.100 -11.012 -2.645 1.00 0.80 N ATOM 960 CA VAL A 65 5.474 -10.726 -2.230 1.00 0.64 C ATOM 961 C VAL A 65 5.619 -10.708 -0.712 1.00 0.64 C ATOM 962 O VAL A 65 4.640 -10.533 0.018 1.00 0.70 O ATOM 963 CB VAL A 65 5.972 -9.371 -2.780 1.00 0.56 C ATOM 964 CG1 VAL A 65 6.177 -9.441 -4.287 1.00 0.64 C ATOM 965 CG2 VAL A 65 5.009 -8.247 -2.414 1.00 0.59 C ATOM 0 H VAL A 65 3.390 -10.483 -2.140 1.00 0.80 H new ATOM 0 HA VAL A 65 6.080 -11.532 -2.644 1.00 0.64 H new ATOM 0 HB VAL A 65 6.935 -9.153 -2.317 1.00 0.56 H new ATOM 0 HG11 VAL A 65 6.528 -8.476 -4.652 1.00 0.64 H new ATOM 0 HG12 VAL A 65 6.917 -10.207 -4.518 1.00 0.64 H new ATOM 0 HG13 VAL A 65 5.233 -9.691 -4.771 1.00 0.64 H new ATOM 0 HG21 VAL A 65 5.382 -7.304 -2.813 1.00 0.59 H new ATOM 0 HG22 VAL A 65 4.027 -8.457 -2.838 1.00 0.59 H new ATOM 0 HG23 VAL A 65 4.928 -8.176 -1.329 1.00 0.59 H new ATOM 975 N THR A 66 6.859 -10.866 -0.251 1.00 0.63 N ATOM 976 CA THR A 66 7.162 -10.844 1.177 1.00 0.69 C ATOM 977 C THR A 66 7.008 -9.421 1.721 1.00 0.61 C ATOM 978 O THR A 66 6.548 -8.523 1.007 1.00 0.66 O ATOM 979 CB THR A 66 8.585 -11.361 1.433 1.00 0.74 C ATOM 980 OG1 THR A 66 9.535 -10.607 0.700 1.00 1.53 O ATOM 981 CG2 THR A 66 8.774 -12.818 1.060 1.00 1.17 C ATOM 0 H THR A 66 7.672 -11.011 -0.849 1.00 0.63 H new ATOM 0 HA THR A 66 6.461 -11.499 1.694 1.00 0.69 H new ATOM 0 HB THR A 66 8.737 -11.254 2.507 1.00 0.74 H new ATOM 0 HG1 THR A 66 10.435 -10.952 0.879 1.00 1.53 H new ATOM 0 HG21 THR A 66 9.802 -13.116 1.267 1.00 1.17 H new ATOM 0 HG22 THR A 66 8.092 -13.435 1.646 1.00 1.17 H new ATOM 0 HG23 THR A 66 8.564 -12.952 -0.001 1.00 1.17 H new ATOM 989 N HIS A 67 7.411 -9.204 2.972 1.00 0.51 N ATOM 990 CA HIS A 67 7.314 -7.869 3.554 1.00 0.45 C ATOM 991 C HIS A 67 8.380 -6.958 2.959 1.00 0.43 C ATOM 992 O HIS A 67 8.118 -5.788 2.681 1.00 0.41 O ATOM 993 CB HIS A 67 7.398 -7.895 5.082 1.00 0.45 C ATOM 994 CG HIS A 67 7.060 -6.570 5.690 1.00 0.46 C ATOM 995 ND1 HIS A 67 7.783 -5.429 5.815 1.00 0.51 N flip ATOM 996 CD2 HIS A 67 5.815 -6.285 6.197 1.00 0.49 C flip ATOM 997 CE1 HIS A 67 6.963 -4.489 6.384 1.00 0.54 C flip ATOM 998 NE2 HIS A 67 5.783 -5.032 6.601 1.00 0.52 N flip ATOM 0 H HIS A 67 7.799 -9.918 3.589 1.00 0.51 H new ATOM 0 HA HIS A 67 6.331 -7.470 3.304 1.00 0.45 H new ATOM 0 HB2 HIS A 67 6.718 -8.654 5.469 1.00 0.45 H new ATOM 0 HB3 HIS A 67 8.404 -8.185 5.384 1.00 0.45 H new ATOM 0 HD1 HIS A 67 8.755 -5.295 5.537 1.00 0.51 H new ATOM 0 HD2 HIS A 67 4.991 -6.981 6.255 1.00 0.49 H new ATOM 0 HE1 HIS A 67 7.239 -3.471 6.616 1.00 0.54 H new ATOM 1007 N GLU A 68 9.580 -7.506 2.761 1.00 0.45 N ATOM 1008 CA GLU A 68 10.690 -6.747 2.186 1.00 0.45 C ATOM 1009 C GLU A 68 10.252 -6.067 0.890 1.00 0.42 C ATOM 1010 O GLU A 68 10.517 -4.885 0.684 1.00 0.41 O ATOM 1011 CB GLU A 68 11.887 -7.666 1.916 1.00 0.49 C ATOM 1012 CG GLU A 68 12.382 -8.413 3.148 1.00 1.43 C ATOM 1013 CD GLU A 68 11.819 -9.820 3.245 1.00 2.13 C ATOM 1014 OE1 GLU A 68 12.385 -10.732 2.606 1.00 2.90 O ATOM 1015 OE2 GLU A 68 10.811 -10.008 3.958 1.00 2.59 O ATOM 0 H GLU A 68 9.807 -8.473 2.991 1.00 0.45 H new ATOM 0 HA GLU A 68 10.991 -5.983 2.903 1.00 0.45 H new ATOM 0 HB2 GLU A 68 11.611 -8.391 1.150 1.00 0.49 H new ATOM 0 HB3 GLU A 68 12.705 -7.071 1.511 1.00 0.49 H new ATOM 0 HG2 GLU A 68 13.471 -8.462 3.125 1.00 1.43 H new ATOM 0 HG3 GLU A 68 12.107 -7.853 4.042 1.00 1.43 H new ATOM 1022 N GLU A 69 9.563 -6.824 0.031 1.00 0.44 N ATOM 1023 CA GLU A 69 9.066 -6.297 -1.240 1.00 0.43 C ATOM 1024 C GLU A 69 8.006 -5.219 -1.001 1.00 0.41 C ATOM 1025 O GLU A 69 7.960 -4.219 -1.718 1.00 0.41 O ATOM 1026 CB GLU A 69 8.488 -7.424 -2.100 1.00 0.46 C ATOM 1027 CG GLU A 69 9.203 -7.603 -3.431 1.00 0.76 C ATOM 1028 CD GLU A 69 8.898 -6.487 -4.413 1.00 1.07 C ATOM 1029 OE1 GLU A 69 9.556 -5.428 -4.333 1.00 1.70 O ATOM 1030 OE2 GLU A 69 8.001 -6.672 -5.263 1.00 1.84 O ATOM 0 H GLU A 69 9.337 -7.805 0.195 1.00 0.44 H new ATOM 0 HA GLU A 69 9.904 -5.847 -1.772 1.00 0.43 H new ATOM 0 HB2 GLU A 69 8.539 -8.359 -1.541 1.00 0.46 H new ATOM 0 HB3 GLU A 69 7.434 -7.222 -2.288 1.00 0.46 H new ATOM 0 HG2 GLU A 69 10.278 -7.646 -3.258 1.00 0.76 H new ATOM 0 HG3 GLU A 69 8.912 -8.557 -3.870 1.00 0.76 H new ATOM 1037 N ALA A 70 7.170 -5.421 0.024 1.00 0.41 N ATOM 1038 CA ALA A 70 6.125 -4.456 0.378 1.00 0.41 C ATOM 1039 C ALA A 70 6.735 -3.095 0.721 1.00 0.40 C ATOM 1040 O ALA A 70 6.229 -2.052 0.305 1.00 0.42 O ATOM 1041 CB ALA A 70 5.315 -4.970 1.561 1.00 0.44 C ATOM 0 H ALA A 70 7.198 -6.246 0.623 1.00 0.41 H new ATOM 0 HA ALA A 70 5.468 -4.335 -0.483 1.00 0.41 H new ATOM 0 HB1 ALA A 70 4.542 -4.245 1.815 1.00 0.44 H new ATOM 0 HB2 ALA A 70 4.849 -5.920 1.298 1.00 0.44 H new ATOM 0 HB3 ALA A 70 5.973 -5.114 2.418 1.00 0.44 H new ATOM 1047 N VAL A 71 7.836 -3.121 1.471 1.00 0.40 N ATOM 1048 CA VAL A 71 8.532 -1.899 1.867 1.00 0.42 C ATOM 1049 C VAL A 71 9.431 -1.381 0.744 1.00 0.41 C ATOM 1050 O VAL A 71 9.548 -0.172 0.546 1.00 0.42 O ATOM 1051 CB VAL A 71 9.377 -2.121 3.144 1.00 0.48 C ATOM 1052 CG1 VAL A 71 10.327 -0.955 3.387 1.00 0.52 C ATOM 1053 CG2 VAL A 71 8.475 -2.338 4.348 1.00 0.50 C ATOM 0 H VAL A 71 8.266 -3.979 1.817 1.00 0.40 H new ATOM 0 HA VAL A 71 7.766 -1.152 2.077 1.00 0.42 H new ATOM 0 HB VAL A 71 9.980 -3.017 2.996 1.00 0.48 H new ATOM 0 HG11 VAL A 71 10.907 -1.140 4.291 1.00 0.52 H new ATOM 0 HG12 VAL A 71 11.002 -0.853 2.537 1.00 0.52 H new ATOM 0 HG13 VAL A 71 9.753 -0.036 3.506 1.00 0.52 H new ATOM 0 HG21 VAL A 71 9.086 -2.493 5.237 1.00 0.50 H new ATOM 0 HG22 VAL A 71 7.842 -1.462 4.491 1.00 0.50 H new ATOM 0 HG23 VAL A 71 7.850 -3.215 4.181 1.00 0.50 H new ATOM 1063 N THR A 72 10.060 -2.305 0.012 1.00 0.43 N ATOM 1064 CA THR A 72 10.948 -1.947 -1.093 1.00 0.47 C ATOM 1065 C THR A 72 10.189 -1.215 -2.200 1.00 0.42 C ATOM 1066 O THR A 72 10.712 -0.276 -2.800 1.00 0.44 O ATOM 1067 CB THR A 72 11.625 -3.202 -1.661 1.00 0.53 C ATOM 1068 OG1 THR A 72 12.553 -3.736 -0.731 1.00 0.60 O ATOM 1069 CG2 THR A 72 12.371 -2.955 -2.959 1.00 0.61 C ATOM 0 H THR A 72 9.969 -3.309 0.167 1.00 0.43 H new ATOM 0 HA THR A 72 11.712 -1.274 -0.703 1.00 0.47 H new ATOM 0 HB THR A 72 10.811 -3.899 -1.858 1.00 0.53 H new ATOM 0 HG1 THR A 72 12.074 -4.256 -0.052 1.00 0.60 H new ATOM 0 HG21 THR A 72 12.824 -3.886 -3.301 1.00 0.61 H new ATOM 0 HG22 THR A 72 11.675 -2.591 -3.715 1.00 0.61 H new ATOM 0 HG23 THR A 72 13.151 -2.211 -2.795 1.00 0.61 H new ATOM 1077 N ALA A 73 8.959 -1.652 -2.468 1.00 0.37 N ATOM 1078 CA ALA A 73 8.128 -1.048 -3.505 1.00 0.36 C ATOM 1079 C ALA A 73 7.547 0.279 -3.035 1.00 0.34 C ATOM 1080 O ALA A 73 7.446 1.227 -3.817 1.00 0.36 O ATOM 1081 CB ALA A 73 7.018 -2.002 -3.915 1.00 0.41 C ATOM 0 H ALA A 73 8.515 -2.428 -1.977 1.00 0.37 H new ATOM 0 HA ALA A 73 8.757 -0.851 -4.373 1.00 0.36 H new ATOM 0 HB1 ALA A 73 6.407 -1.538 -4.689 1.00 0.41 H new ATOM 0 HB2 ALA A 73 7.454 -2.923 -4.301 1.00 0.41 H new ATOM 0 HB3 ALA A 73 6.396 -2.230 -3.049 1.00 0.41 H new ATOM 1087 N LEU A 74 7.193 0.358 -1.747 1.00 0.33 N ATOM 1088 CA LEU A 74 6.657 1.590 -1.178 1.00 0.37 C ATOM 1089 C LEU A 74 7.757 2.643 -1.103 1.00 0.38 C ATOM 1090 O LEU A 74 7.496 3.841 -1.225 1.00 0.44 O ATOM 1091 CB LEU A 74 6.099 1.335 0.225 1.00 0.41 C ATOM 1092 CG LEU A 74 4.676 0.777 0.286 1.00 0.61 C ATOM 1093 CD1 LEU A 74 3.656 1.905 0.281 1.00 1.73 C ATOM 1094 CD2 LEU A 74 4.413 -0.184 -0.865 1.00 1.13 C ATOM 0 H LEU A 74 7.269 -0.415 -1.086 1.00 0.33 H new ATOM 0 HA LEU A 74 5.850 1.947 -1.819 1.00 0.37 H new ATOM 0 HB2 LEU A 74 6.763 0.640 0.739 1.00 0.41 H new ATOM 0 HB3 LEU A 74 6.126 2.272 0.782 1.00 0.41 H new ATOM 0 HG LEU A 74 4.575 0.222 1.219 1.00 0.61 H new ATOM 0 HD11 LEU A 74 2.650 1.487 0.325 1.00 1.73 H new ATOM 0 HD12 LEU A 74 3.820 2.547 1.146 1.00 1.73 H new ATOM 0 HD13 LEU A 74 3.766 2.491 -0.632 1.00 1.73 H new ATOM 0 HD21 LEU A 74 3.394 -0.565 -0.796 1.00 1.13 H new ATOM 0 HD22 LEU A 74 4.541 0.339 -1.812 1.00 1.13 H new ATOM 0 HD23 LEU A 74 5.115 -1.016 -0.812 1.00 1.13 H new ATOM 1106 N LYS A 75 8.991 2.175 -0.905 1.00 0.38 N ATOM 1107 CA LYS A 75 10.149 3.069 -0.815 1.00 0.47 C ATOM 1108 C LYS A 75 10.730 3.395 -2.199 1.00 0.49 C ATOM 1109 O LYS A 75 11.486 4.359 -2.341 1.00 0.59 O ATOM 1110 CB LYS A 75 11.234 2.462 0.086 1.00 0.57 C ATOM 1111 CG LYS A 75 12.036 1.344 -0.567 1.00 0.64 C ATOM 1112 CD LYS A 75 13.475 1.319 -0.071 1.00 1.05 C ATOM 1113 CE LYS A 75 13.591 0.642 1.287 1.00 0.88 C ATOM 1114 NZ LYS A 75 14.696 1.219 2.104 1.00 1.44 N ATOM 0 H LYS A 75 9.215 1.185 -0.804 1.00 0.38 H new ATOM 0 HA LYS A 75 9.802 4.003 -0.373 1.00 0.47 H new ATOM 0 HB2 LYS A 75 11.918 3.252 0.394 1.00 0.57 H new ATOM 0 HB3 LYS A 75 10.765 2.076 0.991 1.00 0.57 H new ATOM 0 HG2 LYS A 75 11.562 0.385 -0.356 1.00 0.64 H new ATOM 0 HG3 LYS A 75 12.026 1.474 -1.649 1.00 0.64 H new ATOM 0 HD2 LYS A 75 14.100 0.794 -0.794 1.00 1.05 H new ATOM 0 HD3 LYS A 75 13.854 2.339 -0.003 1.00 1.05 H new ATOM 0 HE2 LYS A 75 12.649 0.746 1.826 1.00 0.88 H new ATOM 0 HE3 LYS A 75 13.762 -0.425 1.147 1.00 0.88 H new ATOM 0 HZ1 LYS A 75 14.741 0.730 3.021 1.00 1.44 H new ATOM 0 HZ2 LYS A 75 15.599 1.098 1.602 1.00 1.44 H new ATOM 0 HZ3 LYS A 75 14.520 2.232 2.260 1.00 1.44 H new ATOM 1128 N ASN A 76 10.382 2.593 -3.213 1.00 0.48 N ATOM 1129 CA ASN A 76 10.878 2.809 -4.576 1.00 0.59 C ATOM 1130 C ASN A 76 10.098 3.929 -5.273 1.00 0.69 C ATOM 1131 O ASN A 76 9.429 3.703 -6.284 1.00 1.15 O ATOM 1132 CB ASN A 76 10.786 1.510 -5.386 1.00 0.64 C ATOM 1133 CG ASN A 76 11.570 1.572 -6.685 1.00 0.85 C ATOM 1134 OD1 ASN A 76 12.802 1.601 -6.679 1.00 0.90 O ATOM 1135 ND2 ASN A 76 10.859 1.594 -7.809 1.00 1.55 N ATOM 0 H ASN A 76 9.760 1.790 -3.115 1.00 0.48 H new ATOM 0 HA ASN A 76 11.923 3.113 -4.514 1.00 0.59 H new ATOM 0 HB2 ASN A 76 11.158 0.683 -4.781 1.00 0.64 H new ATOM 0 HB3 ASN A 76 9.740 1.298 -5.608 1.00 0.64 H new ATOM 0 HD21 ASN A 76 11.333 1.636 -8.711 1.00 1.55 H new ATOM 0 HD22 ASN A 76 9.840 1.568 -7.769 1.00 1.55 H new ATOM 1142 N THR A 77 10.183 5.137 -4.716 1.00 0.90 N ATOM 1143 CA THR A 77 9.483 6.293 -5.269 1.00 1.07 C ATOM 1144 C THR A 77 10.461 7.412 -5.628 1.00 0.80 C ATOM 1145 O THR A 77 11.150 7.952 -4.759 1.00 1.47 O ATOM 1146 CB THR A 77 8.435 6.803 -4.272 1.00 2.00 C ATOM 1147 OG1 THR A 77 9.011 7.018 -2.992 1.00 2.60 O ATOM 1148 CG2 THR A 77 7.267 5.856 -4.095 1.00 2.53 C ATOM 0 H THR A 77 10.732 5.339 -3.880 1.00 0.90 H new ATOM 0 HA THR A 77 8.981 5.979 -6.184 1.00 1.07 H new ATOM 0 HB THR A 77 8.068 7.736 -4.698 1.00 2.00 H new ATOM 0 HG1 THR A 77 9.852 7.511 -3.090 1.00 2.60 H new ATOM 0 HG21 THR A 77 6.563 6.277 -3.377 1.00 2.53 H new ATOM 0 HG22 THR A 77 6.767 5.713 -5.053 1.00 2.53 H new ATOM 0 HG23 THR A 77 7.629 4.896 -3.728 1.00 2.53 H new ATOM 1156 N SER A 78 10.509 7.759 -6.916 1.00 1.14 N ATOM 1157 CA SER A 78 11.394 8.817 -7.398 1.00 1.74 C ATOM 1158 C SER A 78 10.672 10.166 -7.383 1.00 1.42 C ATOM 1159 O SER A 78 10.767 10.910 -6.407 1.00 1.44 O ATOM 1160 CB SER A 78 11.904 8.488 -8.806 1.00 2.76 C ATOM 1161 OG SER A 78 12.906 7.486 -8.765 1.00 3.36 O ATOM 0 H SER A 78 9.944 7.321 -7.643 1.00 1.14 H new ATOM 0 HA SER A 78 12.253 8.883 -6.731 1.00 1.74 H new ATOM 0 HB2 SER A 78 11.074 8.151 -9.427 1.00 2.76 H new ATOM 0 HB3 SER A 78 12.305 9.389 -9.271 1.00 2.76 H new ATOM 0 HG SER A 78 13.213 7.293 -9.675 1.00 3.36 H new ATOM 1167 N ASP A 79 9.942 10.473 -8.459 1.00 1.32 N ATOM 1168 CA ASP A 79 9.197 11.728 -8.550 1.00 1.18 C ATOM 1169 C ASP A 79 7.729 11.502 -8.185 1.00 0.99 C ATOM 1170 O ASP A 79 7.138 12.284 -7.438 1.00 0.92 O ATOM 1171 CB ASP A 79 9.313 12.333 -9.956 1.00 1.46 C ATOM 1172 CG ASP A 79 8.694 11.459 -11.034 1.00 1.61 C ATOM 1173 OD1 ASP A 79 9.328 10.455 -11.424 1.00 2.07 O ATOM 1174 OD2 ASP A 79 7.575 11.779 -11.489 1.00 2.23 O ATOM 0 H ASP A 79 9.852 9.870 -9.277 1.00 1.32 H new ATOM 0 HA ASP A 79 9.629 12.434 -7.841 1.00 1.18 H new ATOM 0 HB2 ASP A 79 8.829 13.309 -9.966 1.00 1.46 H new ATOM 0 HB3 ASP A 79 10.365 12.497 -10.189 1.00 1.46 H new ATOM 1179 N PHE A 80 7.154 10.419 -8.711 1.00 0.97 N ATOM 1180 CA PHE A 80 5.766 10.066 -8.441 1.00 0.85 C ATOM 1181 C PHE A 80 5.659 8.601 -8.029 1.00 0.82 C ATOM 1182 O PHE A 80 6.629 7.846 -8.144 1.00 0.92 O ATOM 1183 CB PHE A 80 4.898 10.334 -9.673 1.00 0.92 C ATOM 1184 CG PHE A 80 3.833 11.359 -9.428 1.00 0.94 C ATOM 1185 CD1 PHE A 80 4.135 12.710 -9.474 1.00 1.68 C ATOM 1186 CD2 PHE A 80 2.536 10.972 -9.139 1.00 1.39 C ATOM 1187 CE1 PHE A 80 3.161 13.657 -9.237 1.00 1.77 C ATOM 1188 CE2 PHE A 80 1.557 11.917 -8.901 1.00 1.43 C ATOM 1189 CZ PHE A 80 1.870 13.260 -8.950 1.00 1.14 C ATOM 0 H PHE A 80 7.636 9.768 -9.331 1.00 0.97 H new ATOM 0 HA PHE A 80 5.406 10.686 -7.619 1.00 0.85 H new ATOM 0 HB2 PHE A 80 5.534 10.668 -10.493 1.00 0.92 H new ATOM 0 HB3 PHE A 80 4.431 9.402 -9.991 1.00 0.92 H new ATOM 0 HD1 PHE A 80 5.144 13.025 -9.698 1.00 1.68 H new ATOM 0 HD2 PHE A 80 2.287 9.922 -9.099 1.00 1.39 H new ATOM 0 HE1 PHE A 80 3.408 14.708 -9.276 1.00 1.77 H new ATOM 0 HE2 PHE A 80 0.548 11.605 -8.677 1.00 1.43 H new ATOM 0 HZ PHE A 80 1.106 14.000 -8.764 1.00 1.14 H new ATOM 1199 N VAL A 81 4.476 8.189 -7.571 1.00 0.75 N ATOM 1200 CA VAL A 81 4.246 6.806 -7.174 1.00 0.77 C ATOM 1201 C VAL A 81 2.839 6.369 -7.585 1.00 0.65 C ATOM 1202 O VAL A 81 1.846 6.958 -7.152 1.00 0.59 O ATOM 1203 CB VAL A 81 4.445 6.598 -5.653 1.00 0.88 C ATOM 1204 CG1 VAL A 81 3.628 7.599 -4.845 1.00 1.19 C ATOM 1205 CG2 VAL A 81 4.100 5.169 -5.254 1.00 1.58 C ATOM 0 H VAL A 81 3.664 8.797 -7.467 1.00 0.75 H new ATOM 0 HA VAL A 81 4.984 6.190 -7.688 1.00 0.77 H new ATOM 0 HB VAL A 81 5.497 6.771 -5.428 1.00 0.88 H new ATOM 0 HG11 VAL A 81 3.790 7.426 -3.781 1.00 1.19 H new ATOM 0 HG12 VAL A 81 3.939 8.612 -5.099 1.00 1.19 H new ATOM 0 HG13 VAL A 81 2.570 7.476 -5.076 1.00 1.19 H new ATOM 0 HG21 VAL A 81 4.247 5.045 -4.181 1.00 1.58 H new ATOM 0 HG22 VAL A 81 3.059 4.963 -5.504 1.00 1.58 H new ATOM 0 HG23 VAL A 81 4.747 4.475 -5.791 1.00 1.58 H new ATOM 1215 N TYR A 82 2.759 5.337 -8.422 1.00 0.72 N ATOM 1216 CA TYR A 82 1.466 4.837 -8.879 1.00 0.69 C ATOM 1217 C TYR A 82 1.029 3.641 -8.043 1.00 0.67 C ATOM 1218 O TYR A 82 1.481 2.513 -8.255 1.00 0.77 O ATOM 1219 CB TYR A 82 1.522 4.463 -10.359 1.00 0.85 C ATOM 1220 CG TYR A 82 0.164 4.252 -10.987 1.00 0.93 C ATOM 1221 CD1 TYR A 82 -0.447 3.007 -10.946 1.00 1.57 C ATOM 1222 CD2 TYR A 82 -0.507 5.292 -11.620 1.00 1.41 C ATOM 1223 CE1 TYR A 82 -1.685 2.801 -11.516 1.00 1.72 C ATOM 1224 CE2 TYR A 82 -1.748 5.094 -12.192 1.00 1.55 C ATOM 1225 CZ TYR A 82 -2.334 3.848 -12.137 1.00 1.33 C ATOM 1226 OH TYR A 82 -3.570 3.646 -12.705 1.00 1.58 O ATOM 0 H TYR A 82 3.566 4.836 -8.794 1.00 0.72 H new ATOM 0 HA TYR A 82 0.731 5.632 -8.755 1.00 0.69 H new ATOM 0 HB2 TYR A 82 2.045 5.249 -10.903 1.00 0.85 H new ATOM 0 HB3 TYR A 82 2.110 3.552 -10.472 1.00 0.85 H new ATOM 0 HD1 TYR A 82 0.056 2.185 -10.459 1.00 1.57 H new ATOM 0 HD2 TYR A 82 -0.051 6.270 -11.665 1.00 1.41 H new ATOM 0 HE1 TYR A 82 -2.145 1.825 -11.477 1.00 1.72 H new ATOM 0 HE2 TYR A 82 -2.257 5.912 -12.680 1.00 1.55 H new ATOM 0 HH TYR A 82 -3.890 4.484 -13.100 1.00 1.58 H new ATOM 1236 N LEU A 83 0.159 3.913 -7.077 1.00 0.62 N ATOM 1237 CA LEU A 83 -0.342 2.886 -6.173 1.00 0.65 C ATOM 1238 C LEU A 83 -1.587 2.199 -6.730 1.00 0.66 C ATOM 1239 O LEU A 83 -2.561 2.857 -7.100 1.00 0.71 O ATOM 1240 CB LEU A 83 -0.654 3.501 -4.806 1.00 0.74 C ATOM 1241 CG LEU A 83 -0.961 2.495 -3.694 1.00 0.74 C ATOM 1242 CD1 LEU A 83 0.266 2.265 -2.825 1.00 1.34 C ATOM 1243 CD2 LEU A 83 -2.132 2.981 -2.853 1.00 1.38 C ATOM 0 H LEU A 83 -0.216 4.845 -6.900 1.00 0.62 H new ATOM 0 HA LEU A 83 0.436 2.130 -6.067 1.00 0.65 H new ATOM 0 HB2 LEU A 83 0.195 4.111 -4.498 1.00 0.74 H new ATOM 0 HB3 LEU A 83 -1.507 4.172 -4.913 1.00 0.74 H new ATOM 0 HG LEU A 83 -1.235 1.544 -4.152 1.00 0.74 H new ATOM 0 HD11 LEU A 83 0.027 1.547 -2.041 1.00 1.34 H new ATOM 0 HD12 LEU A 83 1.078 1.875 -3.438 1.00 1.34 H new ATOM 0 HD13 LEU A 83 0.573 3.208 -2.372 1.00 1.34 H new ATOM 0 HD21 LEU A 83 -2.340 2.256 -2.066 1.00 1.38 H new ATOM 0 HD22 LEU A 83 -1.883 3.943 -2.404 1.00 1.38 H new ATOM 0 HD23 LEU A 83 -3.013 3.092 -3.485 1.00 1.38 H new ATOM 1255 N LYS A 84 -1.548 0.869 -6.762 1.00 0.66 N ATOM 1256 CA LYS A 84 -2.666 0.065 -7.241 1.00 0.68 C ATOM 1257 C LYS A 84 -3.259 -0.721 -6.084 1.00 0.65 C ATOM 1258 O LYS A 84 -2.599 -1.587 -5.516 1.00 0.68 O ATOM 1259 CB LYS A 84 -2.225 -0.884 -8.360 1.00 0.69 C ATOM 1260 CG LYS A 84 -1.982 -0.188 -9.689 1.00 0.76 C ATOM 1261 CD LYS A 84 -3.104 -0.462 -10.678 1.00 0.99 C ATOM 1262 CE LYS A 84 -4.339 0.372 -10.369 1.00 1.18 C ATOM 1263 NZ LYS A 84 -5.397 -0.428 -9.689 1.00 1.56 N ATOM 0 H LYS A 84 -0.743 0.321 -6.458 1.00 0.66 H new ATOM 0 HA LYS A 84 -3.424 0.733 -7.651 1.00 0.68 H new ATOM 0 HB2 LYS A 84 -1.311 -1.393 -8.054 1.00 0.69 H new ATOM 0 HB3 LYS A 84 -2.987 -1.651 -8.495 1.00 0.69 H new ATOM 0 HG2 LYS A 84 -1.893 0.886 -9.527 1.00 0.76 H new ATOM 0 HG3 LYS A 84 -1.035 -0.526 -10.110 1.00 0.76 H new ATOM 0 HD2 LYS A 84 -2.760 -0.243 -11.689 1.00 0.99 H new ATOM 0 HD3 LYS A 84 -3.363 -1.520 -10.651 1.00 0.99 H new ATOM 0 HE2 LYS A 84 -4.059 1.214 -9.737 1.00 1.18 H new ATOM 0 HE3 LYS A 84 -4.737 0.787 -11.295 1.00 1.18 H new ATOM 0 HZ1 LYS A 84 -6.220 0.178 -9.497 1.00 1.56 H new ATOM 0 HZ2 LYS A 84 -5.684 -1.217 -10.303 1.00 1.56 H new ATOM 0 HZ3 LYS A 84 -5.026 -0.803 -8.793 1.00 1.56 H new ATOM 1416 N ARG B 302 4.147 -8.977 10.721 1.00 1.12 N ATOM 1417 CA ARG B 302 5.120 -7.892 10.839 1.00 1.03 C ATOM 1418 C ARG B 302 4.614 -6.626 10.153 1.00 1.02 C ATOM 1419 O ARG B 302 4.198 -6.659 8.993 1.00 1.45 O ATOM 1420 CB ARG B 302 6.467 -8.305 10.238 1.00 1.13 C ATOM 1421 CG ARG B 302 7.584 -7.299 10.504 1.00 1.12 C ATOM 1422 CD ARG B 302 8.965 -7.938 10.423 1.00 1.50 C ATOM 1423 NE ARG B 302 9.256 -8.466 9.091 1.00 2.09 N ATOM 1424 CZ ARG B 302 9.745 -7.736 8.083 1.00 2.72 C ATOM 1425 NH1 ARG B 302 9.964 -6.432 8.235 1.00 2.99 N ATOM 1426 NH2 ARG B 302 10.014 -8.316 6.918 1.00 3.57 N ATOM 0 HA ARG B 302 5.255 -7.682 11.900 1.00 1.03 H new ATOM 0 HB2 ARG B 302 6.756 -9.274 10.645 1.00 1.13 H new ATOM 0 HB3 ARG B 302 6.352 -8.433 9.162 1.00 1.13 H new ATOM 0 HG2 ARG B 302 7.519 -6.486 9.781 1.00 1.12 H new ATOM 0 HG3 ARG B 302 7.447 -6.859 11.492 1.00 1.12 H new ATOM 0 HD2 ARG B 302 9.721 -7.200 10.692 1.00 1.50 H new ATOM 0 HD3 ARG B 302 9.033 -8.744 11.154 1.00 1.50 H new ATOM 0 HE ARG B 302 9.074 -9.455 8.920 1.00 2.09 H new ATOM 0 HH11 ARG B 302 9.759 -5.981 9.126 1.00 2.99 H new ATOM 0 HH12 ARG B 302 10.337 -5.884 7.460 1.00 2.99 H new ATOM 0 HH21 ARG B 302 9.847 -9.315 6.795 1.00 3.57 H new ATOM 0 HH22 ARG B 302 10.387 -7.762 6.147 1.00 3.57 H new ATOM 1440 N GLU B 303 4.658 -5.511 10.881 1.00 0.69 N ATOM 1441 CA GLU B 303 4.211 -4.225 10.355 1.00 0.66 C ATOM 1442 C GLU B 303 5.320 -3.183 10.489 1.00 0.71 C ATOM 1443 O GLU B 303 5.661 -2.766 11.598 1.00 1.16 O ATOM 1444 CB GLU B 303 2.949 -3.758 11.090 1.00 0.71 C ATOM 1445 CG GLU B 303 1.890 -4.845 11.235 1.00 1.12 C ATOM 1446 CD GLU B 303 0.828 -4.501 12.265 1.00 1.54 C ATOM 1447 OE1 GLU B 303 1.166 -4.423 13.465 1.00 2.08 O ATOM 1448 OE2 GLU B 303 -0.342 -4.317 11.871 1.00 1.99 O ATOM 0 H GLU B 303 5.001 -5.474 11.841 1.00 0.69 H new ATOM 0 HA GLU B 303 3.973 -4.345 9.298 1.00 0.66 H new ATOM 0 HB2 GLU B 303 3.227 -3.399 12.081 1.00 0.71 H new ATOM 0 HB3 GLU B 303 2.518 -2.912 10.554 1.00 0.71 H new ATOM 0 HG2 GLU B 303 1.412 -5.011 10.269 1.00 1.12 H new ATOM 0 HG3 GLU B 303 2.373 -5.781 11.517 1.00 1.12 H new ATOM 1455 N THR B 304 5.890 -2.781 9.353 1.00 0.55 N ATOM 1456 CA THR B 304 6.972 -1.801 9.340 1.00 0.55 C ATOM 1457 C THR B 304 6.532 -0.500 8.672 1.00 0.53 C ATOM 1458 O THR B 304 5.761 -0.516 7.709 1.00 0.54 O ATOM 1459 CB THR B 304 8.200 -2.393 8.628 1.00 0.55 C ATOM 1460 OG1 THR B 304 9.209 -2.727 9.564 1.00 0.65 O ATOM 1461 CG2 THR B 304 8.826 -1.478 7.594 1.00 0.56 C ATOM 0 H THR B 304 5.619 -3.120 8.430 1.00 0.55 H new ATOM 0 HA THR B 304 7.239 -1.565 10.370 1.00 0.55 H new ATOM 0 HB THR B 304 7.818 -3.273 8.111 1.00 0.55 H new ATOM 0 HG1 THR B 304 9.981 -3.104 9.092 1.00 0.65 H new ATOM 0 HG21 THR B 304 9.685 -1.974 7.141 1.00 0.56 H new ATOM 0 HG22 THR B 304 8.092 -1.246 6.822 1.00 0.56 H new ATOM 0 HG23 THR B 304 9.152 -0.555 8.074 1.00 0.56 H new ATOM 1469 N GLN B 305 7.041 0.623 9.180 1.00 0.58 N ATOM 1470 CA GLN B 305 6.714 1.933 8.623 1.00 0.60 C ATOM 1471 C GLN B 305 7.544 2.204 7.373 1.00 0.58 C ATOM 1472 O GLN B 305 8.650 1.681 7.224 1.00 0.74 O ATOM 1473 CB GLN B 305 6.947 3.042 9.651 1.00 0.76 C ATOM 1474 CG GLN B 305 5.689 3.448 10.404 1.00 0.89 C ATOM 1475 CD GLN B 305 5.975 4.402 11.550 1.00 1.13 C ATOM 1476 OE1 GLN B 305 6.528 5.483 11.349 1.00 1.67 O ATOM 1477 NE2 GLN B 305 5.597 4.007 12.761 1.00 1.50 N ATOM 0 H GLN B 305 7.680 0.650 9.975 1.00 0.58 H new ATOM 0 HA GLN B 305 5.657 1.927 8.355 1.00 0.60 H new ATOM 0 HB2 GLN B 305 7.698 2.710 10.368 1.00 0.76 H new ATOM 0 HB3 GLN B 305 7.355 3.916 9.144 1.00 0.76 H new ATOM 0 HG2 GLN B 305 4.991 3.918 9.711 1.00 0.89 H new ATOM 0 HG3 GLN B 305 5.199 2.555 10.793 1.00 0.89 H new ATOM 0 HE21 GLN B 305 5.141 3.103 12.883 1.00 1.50 H new ATOM 0 HE22 GLN B 305 5.762 4.608 13.568 1.00 1.50 H new ATOM 1486 N VAL B 306 7.001 3.019 6.473 1.00 0.58 N ATOM 1487 CA VAL B 306 7.684 3.355 5.228 1.00 0.63 C ATOM 1488 C VAL B 306 7.504 4.831 4.866 1.00 0.77 C ATOM 1489 O VAL B 306 8.401 5.386 4.196 1.00 1.47 O ATOM 1490 CB VAL B 306 7.181 2.475 4.063 1.00 0.54 C ATOM 1491 CG1 VAL B 306 7.648 1.037 4.245 1.00 0.51 C ATOM 1492 CG2 VAL B 306 5.662 2.537 3.958 1.00 0.49 C ATOM 1493 OXT VAL B 306 6.472 5.420 5.255 1.00 1.14 O ATOM 0 H VAL B 306 6.088 3.460 6.583 1.00 0.58 H new ATOM 0 HA VAL B 306 8.745 3.164 5.388 1.00 0.63 H new ATOM 0 HB VAL B 306 7.601 2.860 3.134 1.00 0.54 H new ATOM 0 HG11 VAL B 306 7.286 0.429 3.416 1.00 0.51 H new ATOM 0 HG12 VAL B 306 8.737 1.008 4.267 1.00 0.51 H new ATOM 0 HG13 VAL B 306 7.256 0.643 5.183 1.00 0.51 H new ATOM 0 HG21 VAL B 306 5.329 1.910 3.131 1.00 0.49 H new ATOM 0 HG22 VAL B 306 5.218 2.179 4.887 1.00 0.49 H new ATOM 0 HG23 VAL B 306 5.351 3.567 3.781 1.00 0.49 H new