USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.0504 X(o=-0.05,f=-0.05) USER MOD Single : B 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0 USER MOD Single : B 67 SER OG : rot 180:sc= 0 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-0.49) USER MOD Single : B 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -139:sc= -0.133 (180deg=-0.468) USER MOD Single : B 78 SER OG : rot -42:sc= 0.967 USER MOD Single : B 84 GLN : amide:sc= -0.0704 K(o=-0.07,f=-1.9!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -1.07 K(o=-1.1,f=-3.9!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0794) USER MOD Single : B 97 LYS NZ :NH3+ -99:sc= 2.06 (180deg=0.154) USER MOD Single : B 102 GLN : amide:sc= -1.79! C(o=-1.8!,f=-2.2!) USER MOD Single : B 103 SER OG : rot 73:sc= 0.254 USER MOD Single : B 107 THR OG1 : rot 89:sc= 0.685 USER MOD Single : B 110 ASN : amide:sc= -1.19 K(o=-1.2,f=-0.057) USER MOD Single : B 112 HIS : no HD1:sc= -1.75! C(o=-1.8!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.470 2.369 13.077 1.00 0.00 N ATOM 72 CA PRO B 48 -4.118 3.411 14.029 1.00 0.00 C ATOM 73 C PRO B 48 -5.137 4.548 13.995 1.00 0.00 C ATOM 74 O PRO B 48 -5.140 5.412 14.871 1.00 0.00 O ATOM 75 CB PRO B 48 -2.721 3.872 13.615 1.00 0.00 C ATOM 76 CG PRO B 48 -2.673 3.593 12.115 1.00 0.00 C ATOM 77 CD PRO B 48 -3.581 2.376 11.932 1.00 0.00 C ATOM 0 HA PRO B 48 -4.123 3.053 15.058 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.569 4.930 13.830 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.945 3.324 14.149 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.030 4.447 11.539 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.657 3.386 11.781 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.144 2.445 11.001 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.997 1.457 11.885 1.00 0.00 H new ATOM 85 N VAL B 49 -6.003 4.540 12.979 1.00 0.00 N ATOM 86 CA VAL B 49 -7.063 5.520 12.819 1.00 0.00 C ATOM 87 C VAL B 49 -8.028 5.451 13.997 1.00 0.00 C ATOM 88 O VAL B 49 -8.313 6.472 14.620 1.00 0.00 O ATOM 89 CB VAL B 49 -7.807 5.256 11.508 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.901 6.302 11.310 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.845 5.317 10.321 1.00 0.00 C ATOM 0 H VAL B 49 -5.982 3.840 12.238 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.627 6.519 12.790 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.249 4.261 11.563 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.426 6.107 10.375 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.607 6.252 12.139 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.453 7.295 11.274 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.393 5.127 9.398 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.387 6.305 10.274 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.068 4.563 10.443 1.00 0.00 H new ATOM 101 N MET B 50 -8.539 4.254 14.311 1.00 0.00 N ATOM 102 CA MET B 50 -9.525 4.127 15.372 1.00 0.00 C ATOM 103 C MET B 50 -8.897 4.240 16.759 1.00 0.00 C ATOM 104 O MET B 50 -9.589 4.614 17.700 1.00 0.00 O ATOM 105 CB MET B 50 -10.297 2.816 15.254 1.00 0.00 C ATOM 106 CG MET B 50 -11.075 2.768 13.939 1.00 0.00 C ATOM 107 SD MET B 50 -12.561 1.736 14.008 1.00 0.00 S ATOM 108 CE MET B 50 -13.673 2.899 14.846 1.00 0.00 C ATOM 0 H MET B 50 -8.287 3.379 13.851 1.00 0.00 H new ATOM 0 HA MET B 50 -10.220 4.958 15.251 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.606 1.975 15.305 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.985 2.715 16.094 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.361 3.782 13.659 1.00 0.00 H new ATOM 0 HG3 MET B 50 -10.419 2.393 13.153 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.651 2.436 14.979 1.00 0.00 H new ATOM 0 HE2 MET B 50 -13.259 3.160 15.820 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.778 3.801 14.243 1.00 0.00 H new ATOM 118 N ILE B 51 -7.606 3.930 16.913 1.00 0.00 N ATOM 119 CA ILE B 51 -6.956 4.115 18.204 1.00 0.00 C ATOM 120 C ILE B 51 -7.022 5.594 18.546 1.00 0.00 C ATOM 121 O ILE B 51 -7.474 5.979 19.622 1.00 0.00 O ATOM 122 CB ILE B 51 -5.485 3.694 18.151 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.303 2.279 17.595 1.00 0.00 C ATOM 124 CG2 ILE B 51 -4.884 3.788 19.557 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.814 1.986 17.423 1.00 0.00 C ATOM 0 H ILE B 51 -7.006 3.559 16.176 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.462 3.502 18.950 1.00 0.00 H new ATOM 0 HB ILE B 51 -4.967 4.371 17.472 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.752 1.551 18.271 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.816 2.184 16.638 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -3.836 3.489 19.526 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -4.958 4.814 19.916 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -5.430 3.127 20.231 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.685 0.979 17.027 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.379 2.707 16.730 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.314 2.063 18.388 1.00 0.00 H new ATOM 137 N LEU B 52 -6.561 6.419 17.603 1.00 0.00 N ATOM 138 CA LEU B 52 -6.567 7.862 17.714 1.00 0.00 C ATOM 139 C LEU B 52 -7.999 8.357 17.926 1.00 0.00 C ATOM 140 O LEU B 52 -8.257 9.148 18.830 1.00 0.00 O ATOM 141 CB LEU B 52 -5.924 8.408 16.435 1.00 0.00 C ATOM 142 CG LEU B 52 -5.397 9.842 16.557 1.00 0.00 C ATOM 143 CD1 LEU B 52 -4.713 10.222 15.248 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.503 10.860 16.820 1.00 0.00 C ATOM 0 H LEU B 52 -6.166 6.085 16.724 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.997 8.215 18.574 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.101 7.754 16.148 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.657 8.370 15.629 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.711 9.863 17.404 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.332 11.241 15.319 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.886 9.538 15.058 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.431 10.159 14.431 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.069 11.857 16.897 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.220 10.839 15.999 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.011 10.613 17.752 1.00 0.00 H new ATOM 156 N ASN B 53 -8.932 7.891 17.091 1.00 0.00 N ATOM 157 CA ASN B 53 -10.330 8.298 17.143 1.00 0.00 C ATOM 158 C ASN B 53 -11.030 7.847 18.430 1.00 0.00 C ATOM 159 O ASN B 53 -12.138 8.302 18.711 1.00 0.00 O ATOM 160 CB ASN B 53 -11.040 7.728 15.913 1.00 0.00 C ATOM 161 CG ASN B 53 -12.423 8.330 15.715 1.00 0.00 C ATOM 162 OD1 ASN B 53 -13.437 7.665 15.902 1.00 0.00 O ATOM 163 ND2 ASN B 53 -12.468 9.603 15.331 1.00 0.00 N ATOM 0 H ASN B 53 -8.731 7.214 16.355 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.375 9.387 17.143 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.434 7.916 15.027 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.128 6.646 16.016 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -13.368 10.059 15.182 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -11.602 10.123 15.186 1.00 0.00 H new ATOM 170 N GLU B 54 -10.407 6.961 19.215 1.00 0.00 N ATOM 171 CA GLU B 54 -10.969 6.512 20.482 1.00 0.00 C ATOM 172 C GLU B 54 -10.235 7.151 21.657 1.00 0.00 C ATOM 173 O GLU B 54 -10.838 7.394 22.700 1.00 0.00 O ATOM 174 CB GLU B 54 -10.858 4.990 20.589 1.00 0.00 C ATOM 175 CG GLU B 54 -11.910 4.290 19.726 1.00 0.00 C ATOM 176 CD GLU B 54 -11.757 2.770 19.796 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.602 2.252 20.927 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.795 2.128 18.722 1.00 0.00 O ATOM 0 H GLU B 54 -9.506 6.541 18.987 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.017 6.811 20.515 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.862 4.674 20.279 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.979 4.687 21.629 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.907 4.574 20.061 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.815 4.621 18.692 1.00 0.00 H new ATOM 185 N LEU B 55 -8.937 7.427 21.496 1.00 0.00 N ATOM 186 CA LEU B 55 -8.146 8.044 22.547 1.00 0.00 C ATOM 187 C LEU B 55 -8.446 9.535 22.638 1.00 0.00 C ATOM 188 O LEU B 55 -8.703 10.051 23.726 1.00 0.00 O ATOM 189 CB LEU B 55 -6.665 7.791 22.256 1.00 0.00 C ATOM 190 CG LEU B 55 -5.811 7.859 23.524 1.00 0.00 C ATOM 191 CD1 LEU B 55 -4.592 6.956 23.346 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.344 9.285 23.810 1.00 0.00 C ATOM 0 H LEU B 55 -8.417 7.229 20.641 1.00 0.00 H new ATOM 0 HA LEU B 55 -8.402 7.605 23.511 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.549 6.811 21.793 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -6.306 8.528 21.537 1.00 0.00 H new ATOM 0 HG LEU B 55 -6.418 7.528 24.367 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -3.975 6.996 24.244 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -4.920 5.931 23.177 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.009 7.296 22.490 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -4.740 9.295 24.718 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.747 9.647 22.973 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.211 9.932 23.944 1.00 0.00 H new ATOM 204 N ARG B 56 -8.413 10.228 21.496 1.00 0.00 N ATOM 205 CA ARG B 56 -8.669 11.659 21.444 1.00 0.00 C ATOM 206 C ARG B 56 -9.194 12.057 20.061 1.00 0.00 C ATOM 207 O ARG B 56 -8.416 12.489 19.211 1.00 0.00 O ATOM 208 CB ARG B 56 -7.377 12.409 21.789 1.00 0.00 C ATOM 209 CG ARG B 56 -7.577 13.927 21.849 1.00 0.00 C ATOM 210 CD ARG B 56 -8.549 14.316 22.964 1.00 0.00 C ATOM 211 NE ARG B 56 -8.695 15.774 23.051 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.882 16.578 23.743 1.00 0.00 C ATOM 213 NH1 ARG B 56 -6.850 16.088 24.425 1.00 0.00 N ATOM 214 NH2 ARG B 56 -8.103 17.890 23.755 1.00 0.00 N ATOM 0 H ARG B 56 -8.208 9.809 20.589 1.00 0.00 H new ATOM 0 HA ARG B 56 -9.435 11.925 22.172 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.002 12.057 22.750 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -6.615 12.175 21.045 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -6.617 14.416 22.014 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -7.957 14.284 20.892 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -9.522 13.860 22.779 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -8.190 13.926 23.916 1.00 0.00 H new ATOM 0 HE ARG B 56 -9.471 16.204 22.548 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -6.669 15.084 24.425 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -6.240 16.716 24.948 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -8.891 18.279 23.237 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -7.485 18.507 24.282 1.00 0.00 H new ATOM 228 N PRO B 57 -10.505 11.921 19.819 1.00 0.00 N ATOM 229 CA PRO B 57 -11.137 12.363 18.587 1.00 0.00 C ATOM 230 C PRO B 57 -11.198 13.890 18.551 1.00 0.00 C ATOM 231 O PRO B 57 -10.765 14.555 19.491 1.00 0.00 O ATOM 232 CB PRO B 57 -12.534 11.744 18.613 1.00 0.00 C ATOM 233 CG PRO B 57 -12.841 11.649 20.106 1.00 0.00 C ATOM 234 CD PRO B 57 -11.478 11.332 20.719 1.00 0.00 C ATOM 0 HA PRO B 57 -10.588 12.056 17.697 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.261 12.366 18.091 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -12.550 10.765 18.135 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -13.251 12.582 20.494 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.571 10.868 20.319 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.391 11.752 21.721 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.329 10.256 20.810 1.00 0.00 H new ATOM 242 N GLY B 58 -11.737 14.451 17.464 1.00 0.00 N ATOM 243 CA GLY B 58 -11.851 15.895 17.320 1.00 0.00 C ATOM 244 C GLY B 58 -10.748 16.451 16.428 1.00 0.00 C ATOM 245 O GLY B 58 -10.036 17.374 16.821 1.00 0.00 O ATOM 0 H GLY B 58 -12.100 13.920 16.672 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -12.824 16.145 16.897 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -11.800 16.366 18.302 1.00 0.00 H new ATOM 249 N LEU B 59 -10.609 15.889 15.226 1.00 0.00 N ATOM 250 CA LEU B 59 -9.577 16.255 14.274 1.00 0.00 C ATOM 251 C LEU B 59 -10.183 16.489 12.896 1.00 0.00 C ATOM 252 O LEU B 59 -11.398 16.398 12.720 1.00 0.00 O ATOM 253 CB LEU B 59 -8.527 15.148 14.220 1.00 0.00 C ATOM 254 CG LEU B 59 -9.118 13.745 14.336 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.141 13.462 13.240 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.951 12.785 14.173 1.00 0.00 C ATOM 0 H LEU B 59 -11.227 15.152 14.887 1.00 0.00 H new ATOM 0 HA LEU B 59 -9.102 17.183 14.594 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -7.976 15.226 13.283 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -7.809 15.299 15.026 1.00 0.00 H new ATOM 0 HG LEU B 59 -9.631 13.637 15.291 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -10.535 12.453 13.362 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.957 14.181 13.310 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -9.663 13.549 12.264 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.311 11.759 14.247 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -7.488 12.938 13.198 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.216 12.969 14.957 1.00 0.00 H new ATOM 268 N LYS B 60 -9.324 16.793 11.920 1.00 0.00 N ATOM 269 CA LYS B 60 -9.754 17.078 10.562 1.00 0.00 C ATOM 270 C LYS B 60 -8.789 16.471 9.546 1.00 0.00 C ATOM 271 O LYS B 60 -7.682 16.975 9.373 1.00 0.00 O ATOM 272 CB LYS B 60 -9.828 18.591 10.366 1.00 0.00 C ATOM 273 CG LYS B 60 -10.880 19.247 11.268 1.00 0.00 C ATOM 274 CD LYS B 60 -10.617 20.746 11.396 1.00 0.00 C ATOM 275 CE LYS B 60 -9.333 20.962 12.202 1.00 0.00 C ATOM 276 NZ LYS B 60 -9.077 22.399 12.421 1.00 0.00 N ATOM 0 H LYS B 60 -8.314 16.847 12.055 1.00 0.00 H new ATOM 0 HA LYS B 60 -10.737 16.634 10.404 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -8.852 19.029 10.573 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -10.061 18.809 9.324 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -11.875 19.081 10.856 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -10.862 18.783 12.254 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -10.521 21.197 10.408 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -11.457 21.235 11.889 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -9.413 20.453 13.163 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -8.490 20.516 11.675 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -8.201 22.516 12.970 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -8.977 22.878 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -9.872 22.817 12.945 1.00 0.00 H new ATOM 290 N TYR B 61 -9.199 15.392 8.873 1.00 0.00 N ATOM 291 CA TYR B 61 -8.397 14.800 7.811 1.00 0.00 C ATOM 292 C TYR B 61 -8.651 15.508 6.490 1.00 0.00 C ATOM 293 O TYR B 61 -9.726 16.062 6.259 1.00 0.00 O ATOM 294 CB TYR B 61 -8.732 13.314 7.665 1.00 0.00 C ATOM 295 CG TYR B 61 -8.140 12.453 8.756 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.746 12.406 10.019 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.978 11.709 8.505 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.189 11.618 11.035 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.431 10.894 9.506 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.037 10.847 10.779 1.00 0.00 C ATOM 301 OH TYR B 61 -6.510 10.059 11.758 1.00 0.00 O ATOM 0 H TYR B 61 -10.083 14.914 9.049 1.00 0.00 H new ATOM 0 HA TYR B 61 -7.345 14.911 8.075 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.815 13.192 7.664 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -8.371 12.962 6.699 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -9.643 12.977 10.209 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -6.503 11.764 7.537 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.643 11.601 12.015 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.549 10.304 9.303 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.226 9.757 12.356 1.00 0.00 H new ATOM 311 N ASP B 62 -7.637 15.478 5.624 1.00 0.00 N ATOM 312 CA ASP B 62 -7.717 16.012 4.275 1.00 0.00 C ATOM 313 C ASP B 62 -6.968 15.099 3.310 1.00 0.00 C ATOM 314 O ASP B 62 -5.745 15.002 3.366 1.00 0.00 O ATOM 315 CB ASP B 62 -7.156 17.435 4.225 1.00 0.00 C ATOM 316 CG ASP B 62 -8.080 18.433 4.918 1.00 0.00 C ATOM 317 OD1 ASP B 62 -9.127 18.758 4.315 1.00 0.00 O ATOM 318 OD2 ASP B 62 -7.734 18.861 6.041 1.00 0.00 O ATOM 0 H ASP B 62 -6.727 15.075 5.849 1.00 0.00 H new ATOM 0 HA ASP B 62 -8.764 16.054 3.973 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -6.176 17.456 4.701 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -7.013 17.733 3.186 1.00 0.00 H new ATOM 323 N PHE B 63 -7.701 14.428 2.420 1.00 0.00 N ATOM 324 CA PHE B 63 -7.111 13.608 1.373 1.00 0.00 C ATOM 325 C PHE B 63 -6.392 14.494 0.359 1.00 0.00 C ATOM 326 O PHE B 63 -6.807 15.627 0.118 1.00 0.00 O ATOM 327 CB PHE B 63 -8.234 12.834 0.685 1.00 0.00 C ATOM 328 CG PHE B 63 -7.866 12.234 -0.654 1.00 0.00 C ATOM 329 CD1 PHE B 63 -7.211 10.998 -0.724 1.00 0.00 C ATOM 330 CD2 PHE B 63 -8.183 12.922 -1.835 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.874 10.452 -1.969 1.00 0.00 C ATOM 332 CE2 PHE B 63 -7.845 12.376 -3.082 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.191 11.138 -3.150 1.00 0.00 C ATOM 0 H PHE B 63 -8.721 14.441 2.409 1.00 0.00 H new ATOM 0 HA PHE B 63 -6.385 12.917 1.801 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.563 12.033 1.348 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.084 13.502 0.546 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.966 10.465 0.183 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -8.689 13.875 -1.784 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -6.368 9.499 -2.019 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.088 12.909 -3.989 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.932 10.714 -4.109 1.00 0.00 H new ATOM 343 N LEU B 64 -5.313 13.970 -0.230 1.00 0.00 N ATOM 344 CA LEU B 64 -4.552 14.651 -1.262 1.00 0.00 C ATOM 345 C LEU B 64 -4.357 13.723 -2.465 1.00 0.00 C ATOM 346 O LEU B 64 -4.432 12.497 -2.350 1.00 0.00 O ATOM 347 CB LEU B 64 -3.197 15.122 -0.718 1.00 0.00 C ATOM 348 CG LEU B 64 -3.191 16.446 0.060 1.00 0.00 C ATOM 349 CD1 LEU B 64 -4.062 17.526 -0.575 1.00 0.00 C ATOM 350 CD2 LEU B 64 -3.643 16.248 1.500 1.00 0.00 C ATOM 0 H LEU B 64 -4.945 13.048 0.005 1.00 0.00 H new ATOM 0 HA LEU B 64 -5.109 15.531 -1.583 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.802 14.342 -0.067 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -2.507 15.217 -1.557 1.00 0.00 H new ATOM 0 HG LEU B 64 -2.155 16.784 0.032 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -4.012 18.434 0.026 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -3.703 17.737 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -5.094 17.179 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -3.627 17.205 2.021 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -4.656 15.846 1.511 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -2.970 15.551 2.000 1.00 0.00 H new ATOM 362 N SER B 65 -4.105 14.354 -3.618 1.00 0.00 N ATOM 363 CA SER B 65 -4.108 13.766 -4.951 1.00 0.00 C ATOM 364 C SER B 65 -3.226 12.531 -5.124 1.00 0.00 C ATOM 365 O SER B 65 -2.483 12.132 -4.229 1.00 0.00 O ATOM 366 CB SER B 65 -3.702 14.839 -5.963 1.00 0.00 C ATOM 367 OG SER B 65 -4.551 15.964 -5.842 1.00 0.00 O ATOM 0 H SER B 65 -3.881 15.349 -3.640 1.00 0.00 H new ATOM 0 HA SER B 65 -5.124 13.409 -5.120 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.666 15.135 -5.796 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.759 14.437 -6.975 1.00 0.00 H new ATOM 0 HG SER B 65 -4.284 16.647 -6.492 1.00 0.00 H new ATOM 373 N GLU B 66 -3.322 11.922 -6.310 1.00 0.00 N ATOM 374 CA GLU B 66 -2.643 10.682 -6.650 1.00 0.00 C ATOM 375 C GLU B 66 -1.791 10.825 -7.910 1.00 0.00 C ATOM 376 O GLU B 66 -1.860 11.836 -8.609 1.00 0.00 O ATOM 377 CB GLU B 66 -3.679 9.559 -6.798 1.00 0.00 C ATOM 378 CG GLU B 66 -4.927 9.949 -7.600 1.00 0.00 C ATOM 379 CD GLU B 66 -4.609 10.392 -9.027 1.00 0.00 C ATOM 380 OE1 GLU B 66 -4.131 9.534 -9.803 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.847 11.583 -9.329 1.00 0.00 O ATOM 0 H GLU B 66 -3.889 12.292 -7.073 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.956 10.429 -5.842 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.204 8.705 -7.281 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.988 9.233 -5.805 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.610 9.100 -7.633 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.446 10.756 -7.083 1.00 0.00 H new ATOM 388 N SER B 67 -0.985 9.796 -8.193 1.00 0.00 N ATOM 389 CA SER B 67 -0.127 9.724 -9.368 1.00 0.00 C ATOM 390 C SER B 67 0.134 8.263 -9.730 1.00 0.00 C ATOM 391 O SER B 67 -0.179 7.363 -8.951 1.00 0.00 O ATOM 392 CB SER B 67 1.210 10.413 -9.081 1.00 0.00 C ATOM 393 OG SER B 67 1.034 11.803 -8.912 1.00 0.00 O ATOM 0 H SER B 67 -0.914 8.974 -7.594 1.00 0.00 H new ATOM 0 HA SER B 67 -0.626 10.225 -10.198 1.00 0.00 H new ATOM 0 HB2 SER B 67 1.658 9.987 -8.183 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.903 10.227 -9.902 1.00 0.00 H new ATOM 0 HG SER B 67 1.900 12.222 -8.728 1.00 0.00 H new ATOM 399 N GLY B 68 0.708 8.030 -10.914 1.00 0.00 N ATOM 400 CA GLY B 68 1.047 6.695 -11.387 1.00 0.00 C ATOM 401 C GLY B 68 -0.004 6.135 -12.338 1.00 0.00 C ATOM 402 O GLY B 68 -1.055 6.736 -12.556 1.00 0.00 O ATOM 0 H GLY B 68 0.950 8.771 -11.572 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.012 6.725 -11.893 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.155 6.026 -10.533 1.00 0.00 H new ATOM 406 N GLU B 69 0.297 4.964 -12.903 1.00 0.00 N ATOM 407 CA GLU B 69 -0.602 4.236 -13.785 1.00 0.00 C ATOM 408 C GLU B 69 -1.668 3.506 -12.965 1.00 0.00 C ATOM 409 O GLU B 69 -1.748 3.686 -11.751 1.00 0.00 O ATOM 410 CB GLU B 69 0.213 3.241 -14.614 1.00 0.00 C ATOM 411 CG GLU B 69 1.230 3.957 -15.506 1.00 0.00 C ATOM 412 CD GLU B 69 0.547 4.911 -16.485 1.00 0.00 C ATOM 413 OE1 GLU B 69 -0.209 4.412 -17.348 1.00 0.00 O ATOM 414 OE2 GLU B 69 0.787 6.133 -16.363 1.00 0.00 O ATOM 0 H GLU B 69 1.189 4.492 -12.755 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.107 4.934 -14.453 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.732 2.551 -13.949 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.458 2.644 -15.232 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.932 4.513 -14.885 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.811 3.220 -16.061 1.00 0.00 H new ATOM 421 N SER B 70 -2.492 2.678 -13.617 1.00 0.00 N ATOM 422 CA SER B 70 -3.467 1.841 -12.925 1.00 0.00 C ATOM 423 C SER B 70 -2.776 0.783 -12.062 1.00 0.00 C ATOM 424 O SER B 70 -3.444 0.028 -11.355 1.00 0.00 O ATOM 425 CB SER B 70 -4.385 1.166 -13.941 1.00 0.00 C ATOM 426 OG SER B 70 -5.104 2.143 -14.663 1.00 0.00 O ATOM 0 H SER B 70 -2.499 2.573 -14.632 1.00 0.00 H new ATOM 0 HA SER B 70 -4.058 2.480 -12.269 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.797 0.555 -14.626 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.077 0.496 -13.430 1.00 0.00 H new ATOM 0 HG SER B 70 -5.690 1.703 -15.314 1.00 0.00 H new ATOM 432 N HIS B 71 -1.443 0.727 -12.119 1.00 0.00 N ATOM 433 CA HIS B 71 -0.612 -0.151 -11.311 1.00 0.00 C ATOM 434 C HIS B 71 0.451 0.701 -10.623 1.00 0.00 C ATOM 435 O HIS B 71 0.723 1.818 -11.060 1.00 0.00 O ATOM 436 CB HIS B 71 0.033 -1.209 -12.210 1.00 0.00 C ATOM 437 CG HIS B 71 0.897 -0.589 -13.277 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.462 -0.121 -14.494 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.249 -0.384 -13.208 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.528 0.393 -15.132 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.643 0.241 -14.396 1.00 0.00 N ATOM 0 H HIS B 71 -0.900 1.314 -12.752 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.208 -0.665 -10.556 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.635 -1.884 -11.602 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.746 -1.811 -12.678 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.894 -0.656 -12.386 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.493 0.864 -16.103 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.588 0.525 -14.653 1.00 0.00 H new ATOM 449 N ALA B 72 1.056 0.179 -9.550 1.00 0.00 N ATOM 450 CA ALA B 72 2.015 0.920 -8.738 1.00 0.00 C ATOM 451 C ALA B 72 1.470 2.283 -8.290 1.00 0.00 C ATOM 452 O ALA B 72 2.236 3.137 -7.844 1.00 0.00 O ATOM 453 CB ALA B 72 3.333 1.052 -9.503 1.00 0.00 C ATOM 0 H ALA B 72 0.890 -0.773 -9.223 1.00 0.00 H new ATOM 0 HA ALA B 72 2.196 0.360 -7.820 1.00 0.00 H new ATOM 0 HB1 ALA B 72 4.051 1.605 -8.898 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.729 0.060 -9.719 1.00 0.00 H new ATOM 0 HB3 ALA B 72 3.159 1.585 -10.438 1.00 0.00 H new ATOM 459 N LYS B 73 0.152 2.490 -8.408 1.00 0.00 N ATOM 460 CA LYS B 73 -0.503 3.753 -8.101 1.00 0.00 C ATOM 461 C LYS B 73 -0.283 4.145 -6.643 1.00 0.00 C ATOM 462 O LYS B 73 -0.048 3.288 -5.794 1.00 0.00 O ATOM 463 CB LYS B 73 -1.990 3.627 -8.428 1.00 0.00 C ATOM 464 CG LYS B 73 -2.566 5.031 -8.572 1.00 0.00 C ATOM 465 CD LYS B 73 -3.896 5.025 -9.313 1.00 0.00 C ATOM 466 CE LYS B 73 -4.264 6.489 -9.527 1.00 0.00 C ATOM 467 NZ LYS B 73 -5.485 6.634 -10.339 1.00 0.00 N ATOM 0 H LYS B 73 -0.494 1.767 -8.726 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.069 4.547 -8.709 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.130 3.062 -9.350 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.508 3.083 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -2.703 5.471 -7.584 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -1.856 5.662 -9.106 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -3.810 4.501 -10.265 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -4.663 4.510 -8.734 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.411 6.972 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -3.438 7.003 -10.018 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -5.702 7.644 -10.462 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -5.337 6.196 -11.270 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -6.279 6.165 -9.858 1.00 0.00 H new ATOM 481 N SER B 74 -0.361 5.447 -6.358 1.00 0.00 N ATOM 482 CA SER B 74 -0.209 5.966 -5.008 1.00 0.00 C ATOM 483 C SER B 74 -1.177 7.119 -4.770 1.00 0.00 C ATOM 484 O SER B 74 -1.615 7.776 -5.712 1.00 0.00 O ATOM 485 CB SER B 74 1.227 6.443 -4.786 1.00 0.00 C ATOM 486 OG SER B 74 2.131 5.363 -4.905 1.00 0.00 O ATOM 0 H SER B 74 -0.531 6.166 -7.061 1.00 0.00 H new ATOM 0 HA SER B 74 -0.433 5.166 -4.303 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.476 7.216 -5.513 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.318 6.894 -3.798 1.00 0.00 H new ATOM 0 HG SER B 74 3.046 5.685 -4.762 1.00 0.00 H new ATOM 492 N PHE B 75 -1.501 7.353 -3.498 1.00 0.00 N ATOM 493 CA PHE B 75 -2.435 8.372 -3.038 1.00 0.00 C ATOM 494 C PHE B 75 -1.881 8.965 -1.750 1.00 0.00 C ATOM 495 O PHE B 75 -0.884 8.459 -1.233 1.00 0.00 O ATOM 496 CB PHE B 75 -3.797 7.725 -2.763 1.00 0.00 C ATOM 497 CG PHE B 75 -4.348 6.921 -3.917 1.00 0.00 C ATOM 498 CD1 PHE B 75 -3.825 5.650 -4.193 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.376 7.442 -4.714 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.305 4.910 -5.280 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.862 6.700 -5.798 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.323 5.440 -6.086 1.00 0.00 C ATOM 0 H PHE B 75 -1.101 6.813 -2.731 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.559 9.150 -3.792 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.708 7.075 -1.892 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.512 8.506 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.048 5.240 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.793 8.414 -4.493 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -3.893 3.935 -5.497 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.654 7.101 -6.413 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.692 4.876 -6.930 1.00 0.00 H new ATOM 512 N VAL B 76 -2.493 10.023 -1.211 1.00 0.00 N ATOM 513 CA VAL B 76 -2.017 10.512 0.074 1.00 0.00 C ATOM 514 C VAL B 76 -3.146 11.112 0.901 1.00 0.00 C ATOM 515 O VAL B 76 -4.186 11.506 0.380 1.00 0.00 O ATOM 516 CB VAL B 76 -0.825 11.466 -0.139 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.014 12.367 -1.355 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.513 12.335 1.079 1.00 0.00 C ATOM 0 H VAL B 76 -3.277 10.531 -1.621 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.651 9.673 0.667 1.00 0.00 H new ATOM 0 HB VAL B 76 0.024 10.804 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.148 13.020 -1.462 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.119 11.753 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.911 12.972 -1.223 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.337 12.981 0.857 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -1.381 12.948 1.321 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.271 11.697 1.929 1.00 0.00 H new ATOM 528 N MET B 77 -2.918 11.174 2.214 1.00 0.00 N ATOM 529 CA MET B 77 -3.800 11.800 3.181 1.00 0.00 C ATOM 530 C MET B 77 -2.976 12.780 4.001 1.00 0.00 C ATOM 531 O MET B 77 -1.757 12.651 4.110 1.00 0.00 O ATOM 532 CB MET B 77 -4.362 10.746 4.142 1.00 0.00 C ATOM 533 CG MET B 77 -5.351 9.776 3.499 1.00 0.00 C ATOM 534 SD MET B 77 -6.865 10.528 2.852 1.00 0.00 S ATOM 535 CE MET B 77 -7.539 11.259 4.367 1.00 0.00 C ATOM 0 H MET B 77 -2.083 10.773 2.641 1.00 0.00 H new ATOM 0 HA MET B 77 -4.618 12.296 2.659 1.00 0.00 H new ATOM 0 HB2 MET B 77 -3.534 10.176 4.563 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.855 11.253 4.972 1.00 0.00 H new ATOM 0 HG2 MET B 77 -4.847 9.256 2.684 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.626 9.022 4.236 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.618 11.106 4.396 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.081 10.784 5.235 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.324 12.327 4.382 1.00 0.00 H new ATOM 545 N SER B 78 -3.655 13.763 4.579 1.00 0.00 N ATOM 546 CA SER B 78 -3.080 14.634 5.584 1.00 0.00 C ATOM 547 C SER B 78 -4.081 14.774 6.722 1.00 0.00 C ATOM 548 O SER B 78 -5.233 14.363 6.588 1.00 0.00 O ATOM 549 CB SER B 78 -2.715 15.987 4.974 1.00 0.00 C ATOM 550 OG SER B 78 -3.877 16.669 4.561 1.00 0.00 O ATOM 0 H SER B 78 -4.628 13.976 4.358 1.00 0.00 H new ATOM 0 HA SER B 78 -2.156 14.208 5.975 1.00 0.00 H new ATOM 0 HB2 SER B 78 -2.173 16.588 5.704 1.00 0.00 H new ATOM 0 HB3 SER B 78 -2.049 15.842 4.123 1.00 0.00 H new ATOM 0 HG SER B 78 -4.485 16.041 4.118 1.00 0.00 H new ATOM 556 N VAL B 79 -3.656 15.353 7.845 1.00 0.00 N ATOM 557 CA VAL B 79 -4.553 15.538 8.975 1.00 0.00 C ATOM 558 C VAL B 79 -4.194 16.816 9.717 1.00 0.00 C ATOM 559 O VAL B 79 -3.097 17.349 9.564 1.00 0.00 O ATOM 560 CB VAL B 79 -4.478 14.354 9.951 1.00 0.00 C ATOM 561 CG1 VAL B 79 -5.832 14.142 10.622 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.972 13.051 9.339 1.00 0.00 C ATOM 0 H VAL B 79 -2.707 15.697 7.992 1.00 0.00 H new ATOM 0 HA VAL B 79 -5.569 15.603 8.585 1.00 0.00 H new ATOM 0 HB VAL B 79 -3.727 14.630 10.692 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -5.768 13.301 11.312 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.111 15.041 11.171 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -6.586 13.933 9.863 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.954 12.273 10.103 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.635 12.748 8.529 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.965 13.199 8.948 1.00 0.00 H new ATOM 572 N VAL B 80 -5.137 17.300 10.523 1.00 0.00 N ATOM 573 CA VAL B 80 -4.932 18.399 11.446 1.00 0.00 C ATOM 574 C VAL B 80 -5.486 17.959 12.790 1.00 0.00 C ATOM 575 O VAL B 80 -6.698 17.830 12.956 1.00 0.00 O ATOM 576 CB VAL B 80 -5.603 19.680 10.950 1.00 0.00 C ATOM 577 CG1 VAL B 80 -5.412 20.795 11.978 1.00 0.00 C ATOM 578 CG2 VAL B 80 -4.989 20.133 9.626 1.00 0.00 C ATOM 0 H VAL B 80 -6.085 16.925 10.548 1.00 0.00 H new ATOM 0 HA VAL B 80 -3.871 18.635 11.532 1.00 0.00 H new ATOM 0 HB VAL B 80 -6.664 19.474 10.807 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -5.892 21.706 11.620 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -5.860 20.497 12.926 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -4.347 20.978 12.122 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -5.481 21.046 9.290 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -3.925 20.324 9.765 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -5.123 19.353 8.877 1.00 0.00 H new ATOM 588 N VAL B 81 -4.587 17.729 13.746 1.00 0.00 N ATOM 589 CA VAL B 81 -4.951 17.201 15.054 1.00 0.00 C ATOM 590 C VAL B 81 -4.350 18.080 16.145 1.00 0.00 C ATOM 591 O VAL B 81 -3.147 18.332 16.138 1.00 0.00 O ATOM 592 CB VAL B 81 -4.436 15.763 15.190 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.965 15.137 16.481 1.00 0.00 C ATOM 594 CG2 VAL B 81 -4.878 14.904 14.006 1.00 0.00 C ATOM 0 H VAL B 81 -3.588 17.904 13.633 1.00 0.00 H new ATOM 0 HA VAL B 81 -6.036 17.200 15.158 1.00 0.00 H new ATOM 0 HB VAL B 81 -3.347 15.801 15.212 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.594 14.116 16.569 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.624 15.722 17.335 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -6.055 15.127 16.460 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -4.498 13.890 14.130 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -5.967 14.880 13.960 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -4.485 15.328 13.082 1.00 0.00 H new ATOM 604 N ASP B 82 -5.185 18.543 17.080 1.00 0.00 N ATOM 605 CA ASP B 82 -4.779 19.419 18.178 1.00 0.00 C ATOM 606 C ASP B 82 -4.121 20.720 17.692 1.00 0.00 C ATOM 607 O ASP B 82 -3.587 21.484 18.493 1.00 0.00 O ATOM 608 CB ASP B 82 -3.884 18.632 19.144 1.00 0.00 C ATOM 609 CG ASP B 82 -3.623 19.396 20.440 1.00 0.00 C ATOM 610 OD1 ASP B 82 -4.619 19.768 21.101 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.430 19.603 20.758 1.00 0.00 O ATOM 0 H ASP B 82 -6.179 18.314 17.093 1.00 0.00 H new ATOM 0 HA ASP B 82 -5.673 19.743 18.711 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -4.355 17.677 19.376 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -2.934 18.410 18.658 1.00 0.00 H new ATOM 616 N GLY B 83 -4.159 20.977 16.380 1.00 0.00 N ATOM 617 CA GLY B 83 -3.583 22.163 15.761 1.00 0.00 C ATOM 618 C GLY B 83 -2.329 21.832 14.960 1.00 0.00 C ATOM 619 O GLY B 83 -1.853 22.662 14.188 1.00 0.00 O ATOM 0 H GLY B 83 -4.602 20.349 15.709 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -4.321 22.626 15.106 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -3.339 22.893 16.532 1.00 0.00 H new ATOM 623 N GLN B 84 -1.790 20.624 15.138 1.00 0.00 N ATOM 624 CA GLN B 84 -0.639 20.162 14.388 1.00 0.00 C ATOM 625 C GLN B 84 -1.086 19.709 13.000 1.00 0.00 C ATOM 626 O GLN B 84 -2.284 19.647 12.727 1.00 0.00 O ATOM 627 CB GLN B 84 0.024 19.005 15.141 1.00 0.00 C ATOM 628 CG GLN B 84 0.556 19.490 16.488 1.00 0.00 C ATOM 629 CD GLN B 84 1.304 18.396 17.238 1.00 0.00 C ATOM 630 OE1 GLN B 84 2.173 17.733 16.681 1.00 0.00 O ATOM 631 NE2 GLN B 84 0.973 18.197 18.512 1.00 0.00 N ATOM 0 H GLN B 84 -2.146 19.944 15.809 1.00 0.00 H new ATOM 0 HA GLN B 84 0.083 20.971 14.277 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -0.696 18.201 15.294 1.00 0.00 H new ATOM 0 HB3 GLN B 84 0.840 18.594 14.546 1.00 0.00 H new ATOM 0 HG2 GLN B 84 1.220 20.339 16.330 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -0.274 19.844 17.099 1.00 0.00 H new ATOM 0 HE21 GLN B 84 0.246 18.766 18.945 1.00 0.00 H new ATOM 0 HE22 GLN B 84 1.447 17.475 19.055 1.00 0.00 H new ATOM 640 N PHE B 85 -0.133 19.391 12.121 1.00 0.00 N ATOM 641 CA PHE B 85 -0.436 18.914 10.780 1.00 0.00 C ATOM 642 C PHE B 85 0.405 17.682 10.464 1.00 0.00 C ATOM 643 O PHE B 85 1.550 17.580 10.902 1.00 0.00 O ATOM 644 CB PHE B 85 -0.169 20.027 9.765 1.00 0.00 C ATOM 645 CG PHE B 85 -0.283 19.576 8.324 1.00 0.00 C ATOM 646 CD1 PHE B 85 -1.530 19.565 7.685 1.00 0.00 C ATOM 647 CD2 PHE B 85 0.863 19.164 7.628 1.00 0.00 C ATOM 648 CE1 PHE B 85 -1.631 19.143 6.350 1.00 0.00 C ATOM 649 CE2 PHE B 85 0.763 18.743 6.294 1.00 0.00 C ATOM 650 CZ PHE B 85 -0.484 18.734 5.655 1.00 0.00 C ATOM 0 H PHE B 85 0.865 19.458 12.322 1.00 0.00 H new ATOM 0 HA PHE B 85 -1.488 18.635 10.723 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -0.872 20.841 9.938 1.00 0.00 H new ATOM 0 HB3 PHE B 85 0.831 20.428 9.933 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -2.413 19.881 8.220 1.00 0.00 H new ATOM 0 HD2 PHE B 85 1.824 19.171 8.120 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -2.592 19.133 5.858 1.00 0.00 H new ATOM 0 HE2 PHE B 85 1.646 18.426 5.760 1.00 0.00 H new ATOM 0 HZ PHE B 85 -0.562 18.412 4.627 1.00 0.00 H new ATOM 660 N PHE B 86 -0.171 16.748 9.703 1.00 0.00 N ATOM 661 CA PHE B 86 0.497 15.505 9.345 1.00 0.00 C ATOM 662 C PHE B 86 0.203 15.105 7.903 1.00 0.00 C ATOM 663 O PHE B 86 -0.704 15.645 7.278 1.00 0.00 O ATOM 664 CB PHE B 86 0.038 14.413 10.310 1.00 0.00 C ATOM 665 CG PHE B 86 0.376 14.750 11.742 1.00 0.00 C ATOM 666 CD1 PHE B 86 1.614 14.362 12.265 1.00 0.00 C ATOM 667 CD2 PHE B 86 -0.536 15.455 12.542 1.00 0.00 C ATOM 668 CE1 PHE B 86 1.947 14.686 13.582 1.00 0.00 C ATOM 669 CE2 PHE B 86 -0.198 15.789 13.860 1.00 0.00 C ATOM 670 CZ PHE B 86 1.043 15.398 14.384 1.00 0.00 C ATOM 0 H PHE B 86 -1.112 16.837 9.321 1.00 0.00 H new ATOM 0 HA PHE B 86 1.575 15.645 9.422 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -1.039 14.273 10.214 1.00 0.00 H new ATOM 0 HB3 PHE B 86 0.508 13.468 10.039 1.00 0.00 H new ATOM 0 HD1 PHE B 86 2.312 13.812 11.651 1.00 0.00 H new ATOM 0 HD2 PHE B 86 -1.498 15.740 12.142 1.00 0.00 H new ATOM 0 HE1 PHE B 86 2.904 14.387 13.984 1.00 0.00 H new ATOM 0 HE2 PHE B 86 -0.892 16.347 14.472 1.00 0.00 H new ATOM 0 HZ PHE B 86 1.302 15.645 15.403 1.00 0.00 H new ATOM 680 N GLU B 87 0.980 14.151 7.383 1.00 0.00 N ATOM 681 CA GLU B 87 0.838 13.647 6.025 1.00 0.00 C ATOM 682 C GLU B 87 1.187 12.158 5.997 1.00 0.00 C ATOM 683 O GLU B 87 1.822 11.650 6.922 1.00 0.00 O ATOM 684 CB GLU B 87 1.753 14.464 5.107 1.00 0.00 C ATOM 685 CG GLU B 87 1.519 14.157 3.627 1.00 0.00 C ATOM 686 CD GLU B 87 2.366 15.070 2.744 1.00 0.00 C ATOM 687 OE1 GLU B 87 3.527 14.691 2.470 1.00 0.00 O ATOM 688 OE2 GLU B 87 1.848 16.138 2.349 1.00 0.00 O ATOM 0 H GLU B 87 1.734 13.705 7.905 1.00 0.00 H new ATOM 0 HA GLU B 87 -0.189 13.751 5.674 1.00 0.00 H new ATOM 0 HB2 GLU B 87 1.587 15.526 5.285 1.00 0.00 H new ATOM 0 HB3 GLU B 87 2.793 14.257 5.358 1.00 0.00 H new ATOM 0 HG2 GLU B 87 1.766 13.115 3.423 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.464 14.287 3.386 1.00 0.00 H new ATOM 695 N GLY B 88 0.777 11.451 4.941 1.00 0.00 N ATOM 696 CA GLY B 88 1.034 10.027 4.808 1.00 0.00 C ATOM 697 C GLY B 88 0.533 9.499 3.468 1.00 0.00 C ATOM 698 O GLY B 88 -0.673 9.355 3.278 1.00 0.00 O ATOM 0 H GLY B 88 0.260 11.854 4.160 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.104 9.838 4.900 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.544 9.489 5.620 1.00 0.00 H new ATOM 702 N SER B 89 1.449 9.212 2.540 1.00 0.00 N ATOM 703 CA SER B 89 1.087 8.621 1.259 1.00 0.00 C ATOM 704 C SER B 89 1.014 7.099 1.370 1.00 0.00 C ATOM 705 O SER B 89 1.517 6.513 2.329 1.00 0.00 O ATOM 706 CB SER B 89 2.094 9.041 0.188 1.00 0.00 C ATOM 707 OG SER B 89 3.392 8.611 0.543 1.00 0.00 O ATOM 0 H SER B 89 2.448 9.382 2.657 1.00 0.00 H new ATOM 0 HA SER B 89 0.100 8.983 0.970 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.812 8.614 -0.774 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.081 10.125 0.071 1.00 0.00 H new ATOM 0 HG SER B 89 4.028 8.884 -0.151 1.00 0.00 H new ATOM 713 N GLY B 90 0.386 6.453 0.385 1.00 0.00 N ATOM 714 CA GLY B 90 0.245 5.004 0.360 1.00 0.00 C ATOM 715 C GLY B 90 -0.213 4.518 -1.011 1.00 0.00 C ATOM 716 O GLY B 90 -0.551 5.325 -1.874 1.00 0.00 O ATOM 0 H GLY B 90 -0.037 6.923 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.197 4.539 0.614 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.474 4.693 1.118 1.00 0.00 H new ATOM 720 N ARG B 91 -0.225 3.196 -1.216 1.00 0.00 N ATOM 721 CA ARG B 91 -0.627 2.603 -2.487 1.00 0.00 C ATOM 722 C ARG B 91 -2.134 2.690 -2.707 1.00 0.00 C ATOM 723 O ARG B 91 -2.614 2.489 -3.821 1.00 0.00 O ATOM 724 CB ARG B 91 -0.236 1.128 -2.513 1.00 0.00 C ATOM 725 CG ARG B 91 1.265 0.931 -2.286 1.00 0.00 C ATOM 726 CD ARG B 91 1.628 -0.554 -2.348 1.00 0.00 C ATOM 727 NE ARG B 91 1.523 -1.074 -3.718 1.00 0.00 N ATOM 728 CZ ARG B 91 0.462 -1.705 -4.228 1.00 0.00 C ATOM 729 NH1 ARG B 91 -0.619 -1.949 -3.492 1.00 0.00 N ATOM 730 NH2 ARG B 91 0.480 -2.102 -5.498 1.00 0.00 N ATOM 0 H ARG B 91 0.043 2.514 -0.507 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.121 3.161 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.793 0.591 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -0.518 0.695 -3.473 1.00 0.00 H new ATOM 0 HG2 ARG B 91 1.828 1.480 -3.041 1.00 0.00 H new ATOM 0 HG3 ARG B 91 1.549 1.340 -1.316 1.00 0.00 H new ATOM 0 HD2 ARG B 91 2.644 -0.698 -1.979 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.967 -1.119 -1.691 1.00 0.00 H new ATOM 0 HE ARG B 91 2.328 -0.942 -4.331 1.00 0.00 H new ATOM 0 HH11 ARG B 91 -0.649 -1.653 -2.517 1.00 0.00 H new ATOM 0 HH12 ARG B 91 -1.417 -2.433 -3.903 1.00 0.00 H new ATOM 0 HH21 ARG B 91 1.301 -1.924 -6.076 1.00 0.00 H new ATOM 0 HH22 ARG B 91 -0.327 -2.584 -5.893 1.00 0.00 H new ATOM 744 N ASN B 92 -2.874 2.990 -1.640 1.00 0.00 N ATOM 745 CA ASN B 92 -4.322 3.088 -1.648 1.00 0.00 C ATOM 746 C ASN B 92 -4.748 4.103 -0.586 1.00 0.00 C ATOM 747 O ASN B 92 -3.966 4.429 0.309 1.00 0.00 O ATOM 748 CB ASN B 92 -4.940 1.706 -1.402 1.00 0.00 C ATOM 749 CG ASN B 92 -4.325 0.945 -0.233 1.00 0.00 C ATOM 750 OD1 ASN B 92 -3.116 0.746 -0.166 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.160 0.510 0.705 1.00 0.00 N ATOM 0 H ASN B 92 -2.466 3.176 -0.724 1.00 0.00 H new ATOM 0 HA ASN B 92 -4.679 3.432 -2.619 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.008 1.825 -1.221 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -4.834 1.107 -2.307 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -4.801 -0.005 1.509 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -6.160 0.691 0.621 1.00 0.00 H new ATOM 758 N LYS B 93 -5.982 4.605 -0.675 1.00 0.00 N ATOM 759 CA LYS B 93 -6.470 5.650 0.222 1.00 0.00 C ATOM 760 C LYS B 93 -6.507 5.189 1.680 1.00 0.00 C ATOM 761 O LYS B 93 -6.301 5.993 2.586 1.00 0.00 O ATOM 762 CB LYS B 93 -7.863 6.093 -0.230 1.00 0.00 C ATOM 763 CG LYS B 93 -7.813 6.663 -1.650 1.00 0.00 C ATOM 764 CD LYS B 93 -9.189 7.190 -2.058 1.00 0.00 C ATOM 765 CE LYS B 93 -9.114 7.763 -3.473 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.412 8.322 -3.894 1.00 0.00 N ATOM 0 H LYS B 93 -6.666 4.299 -1.367 1.00 0.00 H new ATOM 0 HA LYS B 93 -5.777 6.489 0.171 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.549 5.246 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.252 6.845 0.456 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -7.078 7.467 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -7.490 5.891 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -9.925 6.387 -2.018 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -9.518 7.959 -1.359 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -8.351 8.540 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -8.809 6.981 -4.169 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.330 8.703 -4.858 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -11.134 7.573 -3.878 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.689 9.084 -3.243 1.00 0.00 H new ATOM 780 N LYS B 94 -6.766 3.898 1.906 1.00 0.00 N ATOM 781 CA LYS B 94 -6.826 3.314 3.240 1.00 0.00 C ATOM 782 C LYS B 94 -5.445 3.316 3.884 1.00 0.00 C ATOM 783 O LYS B 94 -5.287 3.737 5.029 1.00 0.00 O ATOM 784 CB LYS B 94 -7.333 1.876 3.102 1.00 0.00 C ATOM 785 CG LYS B 94 -7.676 1.239 4.448 1.00 0.00 C ATOM 786 CD LYS B 94 -7.984 -0.242 4.213 1.00 0.00 C ATOM 787 CE LYS B 94 -8.425 -0.936 5.501 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.757 -0.474 5.927 1.00 0.00 N ATOM 0 H LYS B 94 -6.941 3.227 1.158 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.495 3.897 3.873 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.217 1.867 2.465 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -6.574 1.274 2.603 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -6.844 1.348 5.143 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.534 1.739 4.897 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -8.768 -0.336 3.461 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -7.099 -0.740 3.815 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.444 -2.015 5.348 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -7.699 -0.739 6.290 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.103 -1.077 6.700 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.694 0.510 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -10.416 -0.528 5.125 1.00 0.00 H new ATOM 802 N LEU B 95 -4.445 2.843 3.137 1.00 0.00 N ATOM 803 CA LEU B 95 -3.077 2.723 3.613 1.00 0.00 C ATOM 804 C LEU B 95 -2.500 4.111 3.888 1.00 0.00 C ATOM 805 O LEU B 95 -1.769 4.306 4.857 1.00 0.00 O ATOM 806 CB LEU B 95 -2.288 1.952 2.546 1.00 0.00 C ATOM 807 CG LEU B 95 -0.882 1.482 2.941 1.00 0.00 C ATOM 808 CD1 LEU B 95 0.172 2.552 2.689 1.00 0.00 C ATOM 809 CD2 LEU B 95 -0.823 1.002 4.390 1.00 0.00 C ATOM 0 H LEU B 95 -4.570 2.531 2.174 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.022 2.177 4.555 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -2.871 1.078 2.256 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.201 2.585 1.663 1.00 0.00 H new ATOM 0 HG LEU B 95 -0.655 0.632 2.298 1.00 0.00 H new ATOM 0 HD11 LEU B 95 1.151 2.175 2.983 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.185 2.807 1.629 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.065 3.441 3.274 1.00 0.00 H new ATOM 0 HD21 LEU B 95 0.191 0.679 4.625 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.108 1.817 5.055 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.510 0.167 4.525 1.00 0.00 H new ATOM 821 N ALA B 96 -2.833 5.076 3.028 1.00 0.00 N ATOM 822 CA ALA B 96 -2.413 6.457 3.193 1.00 0.00 C ATOM 823 C ALA B 96 -2.909 7.033 4.521 1.00 0.00 C ATOM 824 O ALA B 96 -2.134 7.655 5.246 1.00 0.00 O ATOM 825 CB ALA B 96 -2.935 7.270 2.008 1.00 0.00 C ATOM 0 H ALA B 96 -3.403 4.915 2.198 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.324 6.505 3.217 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.628 8.310 2.117 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.527 6.866 1.082 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.023 7.214 1.980 1.00 0.00 H new ATOM 831 N LYS B 97 -4.191 6.837 4.856 1.00 0.00 N ATOM 832 CA LYS B 97 -4.729 7.343 6.114 1.00 0.00 C ATOM 833 C LYS B 97 -4.072 6.647 7.300 1.00 0.00 C ATOM 834 O LYS B 97 -3.839 7.285 8.320 1.00 0.00 O ATOM 835 CB LYS B 97 -6.245 7.149 6.163 1.00 0.00 C ATOM 836 CG LYS B 97 -6.864 8.096 7.193 1.00 0.00 C ATOM 837 CD LYS B 97 -8.244 7.586 7.615 1.00 0.00 C ATOM 838 CE LYS B 97 -8.836 8.464 8.719 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.382 9.720 8.179 1.00 0.00 N ATOM 0 H LYS B 97 -4.865 6.336 4.276 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.510 8.409 6.174 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.675 7.338 5.179 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.479 6.116 6.421 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.214 8.173 8.065 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.951 9.097 6.771 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.912 7.578 6.754 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.164 6.557 7.966 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.624 7.917 9.236 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.067 8.689 9.458 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -8.691 10.486 8.315 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.577 9.606 7.164 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.264 9.957 8.676 1.00 0.00 H new ATOM 853 N ALA B 98 -3.766 5.353 7.183 1.00 0.00 N ATOM 854 CA ALA B 98 -3.140 4.622 8.273 1.00 0.00 C ATOM 855 C ALA B 98 -1.748 5.179 8.568 1.00 0.00 C ATOM 856 O ALA B 98 -1.281 5.100 9.702 1.00 0.00 O ATOM 857 CB ALA B 98 -3.064 3.140 7.906 1.00 0.00 C ATOM 0 H ALA B 98 -3.943 4.797 6.346 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.740 4.738 9.175 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.595 2.587 8.720 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.070 2.755 7.738 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.473 3.020 6.998 1.00 0.00 H new ATOM 863 N ARG B 99 -1.085 5.745 7.555 1.00 0.00 N ATOM 864 CA ARG B 99 0.233 6.339 7.712 1.00 0.00 C ATOM 865 C ARG B 99 0.136 7.720 8.357 1.00 0.00 C ATOM 866 O ARG B 99 0.823 7.999 9.337 1.00 0.00 O ATOM 867 CB ARG B 99 0.892 6.412 6.337 1.00 0.00 C ATOM 868 CG ARG B 99 2.359 6.818 6.463 1.00 0.00 C ATOM 869 CD ARG B 99 2.992 6.765 5.077 1.00 0.00 C ATOM 870 NE ARG B 99 4.405 7.144 5.115 1.00 0.00 N ATOM 871 CZ ARG B 99 5.161 7.273 4.021 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.642 7.061 2.814 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.442 7.618 4.131 1.00 0.00 N ATOM 0 H ARG B 99 -1.453 5.801 6.605 1.00 0.00 H new ATOM 0 HA ARG B 99 0.842 5.724 8.375 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.819 5.444 5.841 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.363 7.131 5.712 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.441 7.822 6.879 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.881 6.147 7.145 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.896 5.758 4.671 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.454 7.433 4.405 1.00 0.00 H new ATOM 0 HE ARG B 99 4.835 7.319 6.023 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.661 6.798 2.720 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.225 7.161 1.983 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.848 7.784 5.052 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.017 7.716 3.295 1.00 0.00 H new ATOM 887 N ALA B 100 -0.718 8.591 7.807 1.00 0.00 N ATOM 888 CA ALA B 100 -0.904 9.938 8.323 1.00 0.00 C ATOM 889 C ALA B 100 -1.507 9.910 9.727 1.00 0.00 C ATOM 890 O ALA B 100 -1.158 10.738 10.568 1.00 0.00 O ATOM 891 CB ALA B 100 -1.819 10.705 7.367 1.00 0.00 C ATOM 0 H ALA B 100 -1.295 8.376 6.994 1.00 0.00 H new ATOM 0 HA ALA B 100 0.064 10.434 8.391 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.968 11.718 7.741 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.360 10.746 6.379 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.781 10.198 7.299 1.00 0.00 H new ATOM 897 N ALA B 101 -2.410 8.961 9.984 1.00 0.00 N ATOM 898 CA ALA B 101 -3.051 8.811 11.278 1.00 0.00 C ATOM 899 C ALA B 101 -2.065 8.269 12.311 1.00 0.00 C ATOM 900 O ALA B 101 -2.112 8.662 13.474 1.00 0.00 O ATOM 901 CB ALA B 101 -4.242 7.869 11.122 1.00 0.00 C ATOM 0 H ALA B 101 -2.714 8.275 9.292 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.394 9.783 11.633 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.736 7.745 12.086 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.947 8.289 10.404 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.895 6.900 10.764 1.00 0.00 H new ATOM 907 N GLN B 102 -1.168 7.368 11.895 1.00 0.00 N ATOM 908 CA GLN B 102 -0.135 6.846 12.776 1.00 0.00 C ATOM 909 C GLN B 102 0.834 7.964 13.153 1.00 0.00 C ATOM 910 O GLN B 102 1.312 8.001 14.286 1.00 0.00 O ATOM 911 CB GLN B 102 0.569 5.678 12.075 1.00 0.00 C ATOM 912 CG GLN B 102 1.813 5.177 12.816 1.00 0.00 C ATOM 913 CD GLN B 102 3.038 6.056 12.578 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.313 6.465 11.453 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.786 6.357 13.636 1.00 0.00 N ATOM 0 H GLN B 102 -1.143 6.988 10.949 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.571 6.472 13.703 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.135 4.853 11.966 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.855 5.988 11.070 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.602 5.137 13.885 1.00 0.00 H new ATOM 0 HG3 GLN B 102 2.035 4.159 12.497 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.532 6.002 14.558 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.614 6.943 13.525 1.00 0.00 H new ATOM 924 N SER B 103 1.128 8.874 12.218 1.00 0.00 N ATOM 925 CA SER B 103 1.993 10.008 12.513 1.00 0.00 C ATOM 926 C SER B 103 1.305 10.941 13.504 1.00 0.00 C ATOM 927 O SER B 103 1.928 11.401 14.459 1.00 0.00 O ATOM 928 CB SER B 103 2.323 10.769 11.230 1.00 0.00 C ATOM 929 OG SER B 103 3.024 9.932 10.335 1.00 0.00 O ATOM 0 H SER B 103 0.780 8.843 11.260 1.00 0.00 H new ATOM 0 HA SER B 103 2.920 9.638 12.952 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.405 11.125 10.763 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.924 11.648 11.464 1.00 0.00 H new ATOM 0 HG SER B 103 2.409 9.270 9.956 1.00 0.00 H new ATOM 935 N ALA B 104 0.018 11.220 13.275 1.00 0.00 N ATOM 936 CA ALA B 104 -0.759 12.084 14.146 1.00 0.00 C ATOM 937 C ALA B 104 -0.810 11.508 15.562 1.00 0.00 C ATOM 938 O ALA B 104 -0.651 12.238 16.536 1.00 0.00 O ATOM 939 CB ALA B 104 -2.163 12.238 13.567 1.00 0.00 C ATOM 0 H ALA B 104 -0.506 10.851 12.481 1.00 0.00 H new ATOM 0 HA ALA B 104 -0.288 13.065 14.206 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -2.755 12.885 14.214 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -2.100 12.679 12.572 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.638 11.259 13.500 1.00 0.00 H new ATOM 945 N LEU B 105 -1.032 10.196 15.669 1.00 0.00 N ATOM 946 CA LEU B 105 -1.065 9.476 16.932 1.00 0.00 C ATOM 947 C LEU B 105 0.289 9.590 17.626 1.00 0.00 C ATOM 948 O LEU B 105 0.390 10.217 18.677 1.00 0.00 O ATOM 949 CB LEU B 105 -1.446 8.018 16.632 1.00 0.00 C ATOM 950 CG LEU B 105 -1.785 7.180 17.868 1.00 0.00 C ATOM 951 CD1 LEU B 105 -2.370 5.850 17.401 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.566 6.871 18.737 1.00 0.00 C ATOM 0 H LEU B 105 -1.197 9.597 14.860 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.804 9.899 17.612 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.303 8.012 15.959 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.621 7.542 16.102 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.486 7.760 18.468 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -2.618 5.237 18.268 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -3.271 6.034 16.816 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -1.639 5.327 16.785 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -0.873 6.275 19.596 1.00 0.00 H new ATOM 0 HD22 LEU B 105 0.166 6.314 18.152 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.120 7.803 19.083 1.00 0.00 H new ATOM 964 N ALA B 106 1.331 8.989 17.047 1.00 0.00 N ATOM 965 CA ALA B 106 2.647 8.918 17.666 1.00 0.00 C ATOM 966 C ALA B 106 3.240 10.289 18.007 1.00 0.00 C ATOM 967 O ALA B 106 4.190 10.362 18.786 1.00 0.00 O ATOM 968 CB ALA B 106 3.582 8.147 16.735 1.00 0.00 C ATOM 0 H ALA B 106 1.281 8.538 16.133 1.00 0.00 H new ATOM 0 HA ALA B 106 2.535 8.402 18.620 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.573 8.085 17.185 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.191 7.142 16.578 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.650 8.664 15.778 1.00 0.00 H new ATOM 974 N THR B 107 2.704 11.378 17.445 1.00 0.00 N ATOM 975 CA THR B 107 3.199 12.710 17.766 1.00 0.00 C ATOM 976 C THR B 107 2.340 13.372 18.838 1.00 0.00 C ATOM 977 O THR B 107 2.854 13.746 19.891 1.00 0.00 O ATOM 978 CB THR B 107 3.256 13.573 16.507 1.00 0.00 C ATOM 979 OG1 THR B 107 4.081 12.948 15.550 1.00 0.00 O ATOM 980 CG2 THR B 107 3.851 14.937 16.845 1.00 0.00 C ATOM 0 H THR B 107 1.936 11.359 16.774 1.00 0.00 H new ATOM 0 HA THR B 107 4.209 12.611 18.164 1.00 0.00 H new ATOM 0 HB THR B 107 2.247 13.696 16.112 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.543 12.338 15.003 1.00 0.00 H new ATOM 0 HG21 THR B 107 3.890 15.550 15.945 1.00 0.00 H new ATOM 0 HG22 THR B 107 3.230 15.430 17.593 1.00 0.00 H new ATOM 0 HG23 THR B 107 4.859 14.807 17.239 1.00 0.00 H new ATOM 988 N VAL B 108 1.036 13.525 18.586 1.00 0.00 N ATOM 989 CA VAL B 108 0.149 14.225 19.508 1.00 0.00 C ATOM 990 C VAL B 108 -0.006 13.445 20.813 1.00 0.00 C ATOM 991 O VAL B 108 -0.232 14.041 21.864 1.00 0.00 O ATOM 992 CB VAL B 108 -1.218 14.438 18.843 1.00 0.00 C ATOM 993 CG1 VAL B 108 -2.170 15.193 19.769 1.00 0.00 C ATOM 994 CG2 VAL B 108 -1.065 15.261 17.561 1.00 0.00 C ATOM 0 H VAL B 108 0.575 13.171 17.748 1.00 0.00 H new ATOM 0 HA VAL B 108 0.586 15.194 19.749 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.624 13.451 18.620 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -3.130 15.329 19.271 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -2.315 14.622 20.686 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -1.746 16.167 20.011 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -2.043 15.403 17.101 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.632 16.232 17.801 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -0.411 14.734 16.866 1.00 0.00 H new ATOM 1004 N PHE B 109 0.116 12.115 20.758 1.00 0.00 N ATOM 1005 CA PHE B 109 -0.057 11.275 21.935 1.00 0.00 C ATOM 1006 C PHE B 109 1.275 11.026 22.641 1.00 0.00 C ATOM 1007 O PHE B 109 1.283 10.416 23.708 1.00 0.00 O ATOM 1008 CB PHE B 109 -0.670 9.929 21.541 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.078 9.947 20.969 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.721 11.136 20.587 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -2.757 8.730 20.824 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -4.039 11.110 20.114 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.069 8.699 20.341 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.720 9.891 20.005 1.00 0.00 C ATOM 0 H PHE B 109 0.335 11.601 19.905 1.00 0.00 H new ATOM 0 HA PHE B 109 -0.724 11.801 22.617 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.014 9.461 20.808 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -0.672 9.288 22.422 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -2.195 12.077 20.659 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.262 7.807 21.088 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -4.530 12.030 19.833 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -4.580 7.754 20.227 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.744 9.871 19.663 1.00 0.00 H new ATOM 1024 N ASN B 110 2.392 11.485 22.063 1.00 0.00 N ATOM 1025 CA ASN B 110 3.726 11.284 22.620 1.00 0.00 C ATOM 1026 C ASN B 110 4.080 9.800 22.787 1.00 0.00 C ATOM 1027 O ASN B 110 4.957 9.459 23.579 1.00 0.00 O ATOM 1028 CB ASN B 110 3.864 12.063 23.932 1.00 0.00 C ATOM 1029 CG ASN B 110 3.694 13.563 23.736 1.00 0.00 C ATOM 1030 OD1 ASN B 110 4.649 14.323 23.865 1.00 0.00 O ATOM 1031 ND2 ASN B 110 2.479 14.005 23.423 1.00 0.00 N ATOM 0 H ASN B 110 2.390 12.010 21.189 1.00 0.00 H new ATOM 0 HA ASN B 110 4.451 11.676 21.907 1.00 0.00 H new ATOM 0 HB2 ASN B 110 3.120 11.706 24.644 1.00 0.00 H new ATOM 0 HB3 ASN B 110 4.843 11.865 24.368 1.00 0.00 H new ATOM 0 HD21 ASN B 110 2.320 15.003 23.283 1.00 0.00 H new ATOM 0 HD22 ASN B 110 1.707 13.346 23.323 1.00 0.00 H new ATOM 1038 N LEU B 111 3.400 8.919 22.045 1.00 0.00 N ATOM 1039 CA LEU B 111 3.581 7.474 22.133 1.00 0.00 C ATOM 1040 C LEU B 111 4.016 6.901 20.783 1.00 0.00 C ATOM 1041 O LEU B 111 4.392 7.648 19.883 1.00 0.00 O ATOM 1042 CB LEU B 111 2.285 6.838 22.647 1.00 0.00 C ATOM 1043 CG LEU B 111 2.028 7.192 24.115 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.595 6.805 24.477 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.986 6.434 25.034 1.00 0.00 C ATOM 0 H LEU B 111 2.700 9.198 21.358 1.00 0.00 H new ATOM 0 HA LEU B 111 4.378 7.241 22.839 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.446 7.176 22.038 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.342 5.755 22.538 1.00 0.00 H new ATOM 0 HG LEU B 111 2.185 8.263 24.246 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.404 7.054 25.521 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.101 7.351 23.840 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.459 5.734 24.328 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.784 6.702 26.071 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.844 5.361 24.902 1.00 0.00 H new ATOM 0 HD23 LEU B 111 4.014 6.697 24.785 1.00 0.00 H new ATOM 1057 N HIS B 112 3.968 5.575 20.641 1.00 0.00 N ATOM 1058 CA HIS B 112 4.367 4.891 19.420 1.00 0.00 C ATOM 1059 C HIS B 112 3.306 3.860 19.025 1.00 0.00 C ATOM 1060 O HIS B 112 2.280 3.745 19.693 1.00 0.00 O ATOM 1061 CB HIS B 112 5.746 4.269 19.635 1.00 0.00 C ATOM 1062 CG HIS B 112 6.372 3.741 18.371 1.00 0.00 C ATOM 1063 ND1 HIS B 112 6.627 2.421 18.079 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.789 4.495 17.306 1.00 0.00 C ATOM 1065 CE1 HIS B 112 7.186 2.382 16.855 1.00 0.00 C ATOM 1066 NE2 HIS B 112 7.306 3.619 16.345 1.00 0.00 N ATOM 0 H HIS B 112 3.648 4.946 21.378 1.00 0.00 H new ATOM 0 HA HIS B 112 4.441 5.593 18.590 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.408 5.016 20.074 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.660 3.456 20.356 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.730 5.570 17.223 1.00 0.00 H new ATOM 0 HE1 HIS B 112 7.496 1.478 16.351 1.00 0.00 H new ATOM 0 HE2 HIS B 112 7.697 3.870 15.437 1.00 0.00 H new ATOM 1074 N LEU B 113 3.550 3.112 17.943 1.00 0.00 N ATOM 1075 CA LEU B 113 2.608 2.134 17.418 1.00 0.00 C ATOM 1076 C LEU B 113 3.286 0.774 17.257 1.00 0.00 C ATOM 1077 O LEU B 113 2.852 -0.168 17.954 1.00 0.00 O ATOM 1078 CB LEU B 113 2.045 2.649 16.088 1.00 0.00 C ATOM 1079 CG LEU B 113 0.911 1.761 15.570 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.347 1.966 16.412 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.597 2.135 14.124 1.00 0.00 C ATOM 1082 OXT LEU B 113 4.230 0.689 16.440 1.00 0.00 O ATOM 0 H LEU B 113 4.416 3.174 17.407 1.00 0.00 H new ATOM 0 HA LEU B 113 1.782 2.000 18.117 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.679 3.667 16.218 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.843 2.689 15.347 1.00 0.00 H new ATOM 0 HG LEU B 113 1.224 0.719 15.633 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.146 1.329 16.033 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.137 1.706 17.450 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.657 3.009 16.355 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.210 1.504 13.752 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.292 3.180 14.077 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.485 1.988 13.509 1.00 0.00 H new