USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 496 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 50 ASN :FLIP amide:sc= -2.8 F(o=-14!,f=-8.3) USER MOD Set 1.2: A 52 LYS NZ :NH3+ 154:sc= 0.415 (180deg=0.747) USER MOD Set 1.3: A 53 GLN :FLIP amide:sc= -5.96! C(o=-12!,f=-8.3!) USER MOD Set 2.1: A 24 THR OG1 : rot 120:sc= 1.15 USER MOD Set 2.2: A 40 HIS : no HE2:sc= 0.0975 K(o=1.2,f=-8.3!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 170:sc= -1.18 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -3.72! C(o=-4.4!,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.045 F(o=-1.6,f=-0.045) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0136 F(o=-1.6!,f=-0.014) USER MOD Single : A 35 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.3!) USER MOD Single : A 41 THR OG1 : rot -80:sc= 1.3 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -166:sc= -0.0103 (180deg=-0.174) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0531 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0277 USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= -0.0743 (180deg=-0.402) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -83:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 10.118 -3.966 3.892 1.00 0.00 N ATOM 71 CA CYS A 6 8.710 -4.321 3.958 1.00 0.00 C ATOM 72 C CYS A 6 8.449 -5.826 3.881 1.00 0.00 C ATOM 73 O CYS A 6 9.364 -6.621 3.684 1.00 0.00 O ATOM 74 CB CYS A 6 7.928 -3.553 2.880 1.00 0.00 C ATOM 75 SG CYS A 6 8.525 -3.714 1.155 1.00 0.00 S ATOM 0 HA CYS A 6 8.352 -4.024 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.890 -3.884 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.934 -2.496 3.144 1.00 0.00 H new ATOM 80 N CYS A 7 7.172 -6.188 4.052 1.00 0.00 N ATOM 81 CA CYS A 7 6.733 -7.573 4.244 1.00 0.00 C ATOM 82 C CYS A 7 7.445 -8.577 3.349 1.00 0.00 C ATOM 83 O CYS A 7 7.087 -8.754 2.184 1.00 0.00 O ATOM 84 CB CYS A 7 5.233 -7.689 4.003 1.00 0.00 C ATOM 85 SG CYS A 7 4.210 -6.710 5.148 1.00 0.00 S ATOM 0 H CYS A 7 6.404 -5.516 4.061 1.00 0.00 H new ATOM 0 HA CYS A 7 6.988 -7.819 5.275 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.016 -7.375 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.944 -8.737 4.083 1.00 0.00 H new ATOM 90 N LEU A 8 8.449 -9.234 3.919 1.00 0.00 N ATOM 91 CA LEU A 8 9.144 -10.322 3.252 1.00 0.00 C ATOM 92 C LEU A 8 8.177 -11.472 3.011 1.00 0.00 C ATOM 93 O LEU A 8 8.226 -12.145 1.983 1.00 0.00 O ATOM 94 CB LEU A 8 10.320 -10.797 4.112 1.00 0.00 C ATOM 95 CG LEU A 8 11.324 -9.708 4.491 1.00 0.00 C ATOM 96 CD1 LEU A 8 12.339 -10.244 5.488 1.00 0.00 C ATOM 97 CD2 LEU A 8 12.026 -9.182 3.249 1.00 0.00 C ATOM 0 H LEU A 8 8.801 -9.026 4.853 1.00 0.00 H new ATOM 0 HA LEU A 8 9.529 -9.970 2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.926 -11.241 5.026 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.847 -11.586 3.576 1.00 0.00 H new ATOM 0 HG LEU A 8 10.783 -8.885 4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.046 -9.456 5.747 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.823 -10.579 6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.877 -11.082 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.738 -8.407 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.555 -9.998 2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.289 -8.763 2.564 1.00 0.00 H new ATOM 109 N GLY A 9 7.294 -11.682 3.976 1.00 0.00 N ATOM 110 CA GLY A 9 6.295 -12.717 3.858 1.00 0.00 C ATOM 111 C GLY A 9 4.911 -12.140 3.637 1.00 0.00 C ATOM 112 O GLY A 9 4.160 -11.913 4.587 1.00 0.00 O ATOM 0 H GLY A 9 7.254 -11.148 4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.551 -13.376 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.295 -13.327 4.761 1.00 0.00 H new ATOM 116 N TYR A 10 4.597 -11.871 2.382 1.00 0.00 N ATOM 117 CA TYR A 10 3.285 -11.362 1.997 1.00 0.00 C ATOM 118 C TYR A 10 2.298 -12.512 1.725 1.00 0.00 C ATOM 119 O TYR A 10 2.698 -13.619 1.371 1.00 0.00 O ATOM 120 CB TYR A 10 3.399 -10.397 0.801 1.00 0.00 C ATOM 121 CG TYR A 10 4.291 -10.852 -0.339 1.00 0.00 C ATOM 122 CD1 TYR A 10 4.807 -12.135 -0.391 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.615 -9.975 -1.363 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.630 -12.536 -1.427 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.433 -10.364 -2.406 1.00 0.00 C ATOM 126 CZ TYR A 10 5.940 -11.644 -2.433 1.00 0.00 C ATOM 127 OH TYR A 10 6.769 -12.031 -3.461 1.00 0.00 O ATOM 0 H TYR A 10 5.240 -11.998 1.600 1.00 0.00 H new ATOM 0 HA TYR A 10 2.882 -10.792 2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.399 -10.221 0.405 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.770 -9.440 1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.562 -12.837 0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.221 -8.970 -1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.027 -13.540 -1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.674 -9.668 -3.196 1.00 0.00 H new ATOM 0 HH TYR A 10 6.885 -11.285 -4.086 1.00 0.00 H new ATOM 137 N THR A 11 1.005 -12.227 1.873 1.00 0.00 N ATOM 138 CA THR A 11 -0.020 -13.266 1.939 1.00 0.00 C ATOM 139 C THR A 11 -0.616 -13.626 0.576 1.00 0.00 C ATOM 140 O THR A 11 -0.869 -12.764 -0.267 1.00 0.00 O ATOM 141 CB THR A 11 -1.156 -12.839 2.892 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.080 -13.912 3.096 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.899 -11.626 2.352 1.00 0.00 C ATOM 0 H THR A 11 0.641 -11.277 1.950 1.00 0.00 H new ATOM 0 HA THR A 11 0.482 -14.157 2.316 1.00 0.00 H new ATOM 0 HB THR A 11 -0.699 -12.575 3.846 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.697 -13.679 3.821 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.694 -11.348 3.044 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.205 -10.793 2.243 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.332 -11.867 1.381 1.00 0.00 H new ATOM 151 N ASP A 12 -0.878 -14.912 0.398 1.00 0.00 N ATOM 152 CA ASP A 12 -1.459 -15.430 -0.829 1.00 0.00 C ATOM 153 C ASP A 12 -2.927 -15.752 -0.576 1.00 0.00 C ATOM 154 O ASP A 12 -3.311 -16.900 -0.365 1.00 0.00 O ATOM 155 CB ASP A 12 -0.693 -16.677 -1.310 1.00 0.00 C ATOM 156 CG ASP A 12 -1.223 -17.246 -2.615 1.00 0.00 C ATOM 157 OD1 ASP A 12 -0.899 -16.685 -3.683 1.00 0.00 O ATOM 158 OD2 ASP A 12 -1.940 -18.268 -2.582 1.00 0.00 O ATOM 0 H ASP A 12 -0.693 -15.626 1.102 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.384 -14.680 -1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.359 -16.422 -1.435 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.746 -17.446 -0.539 1.00 0.00 H new ATOM 163 N ARG A 13 -3.722 -14.703 -0.497 1.00 0.00 N ATOM 164 CA ARG A 13 -5.157 -14.835 -0.255 1.00 0.00 C ATOM 165 C ARG A 13 -5.957 -14.167 -1.352 1.00 0.00 C ATOM 166 O ARG A 13 -5.412 -13.765 -2.372 1.00 0.00 O ATOM 167 CB ARG A 13 -5.546 -14.179 1.067 1.00 0.00 C ATOM 168 CG ARG A 13 -4.964 -14.858 2.291 1.00 0.00 C ATOM 169 CD ARG A 13 -5.411 -14.165 3.567 1.00 0.00 C ATOM 170 NE ARG A 13 -4.883 -14.823 4.761 1.00 0.00 N ATOM 171 CZ ARG A 13 -4.922 -14.301 5.986 1.00 0.00 C ATOM 172 NH1 ARG A 13 -5.512 -13.128 6.192 1.00 0.00 N ATOM 173 NH2 ARG A 13 -4.391 -14.968 7.006 1.00 0.00 N ATOM 0 H ARG A 13 -3.401 -13.740 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.377 -15.902 -0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.221 -13.139 1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.633 -14.172 1.151 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.275 -15.903 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.876 -14.850 2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.082 -13.126 3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.500 -14.153 3.611 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.456 -15.743 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.936 -12.626 5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.541 -12.730 7.131 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.955 -15.877 6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.419 -14.571 7.945 1.00 0.00 H new ATOM 187 N ILE A 14 -7.258 -14.089 -1.130 1.00 0.00 N ATOM 188 CA ILE A 14 -8.133 -13.225 -1.901 1.00 0.00 C ATOM 189 C ILE A 14 -8.930 -12.331 -0.942 1.00 0.00 C ATOM 190 O ILE A 14 -9.978 -12.726 -0.424 1.00 0.00 O ATOM 191 CB ILE A 14 -9.099 -14.034 -2.808 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.338 -14.712 -3.955 1.00 0.00 C ATOM 193 CG2 ILE A 14 -10.197 -13.132 -3.368 1.00 0.00 C ATOM 194 CD1 ILE A 14 -8.021 -13.775 -5.097 1.00 0.00 C ATOM 0 H ILE A 14 -7.738 -14.625 -0.407 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.515 -12.613 -2.557 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.561 -14.808 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.409 -15.130 -3.568 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.930 -15.546 -4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.863 -13.719 -4.001 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.766 -12.699 -2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.747 -12.334 -3.958 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.483 -14.318 -5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.948 -13.376 -5.509 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.403 -12.954 -4.733 1.00 0.00 H new ATOM 206 N LEU A 15 -8.399 -11.150 -0.653 1.00 0.00 N ATOM 207 CA LEU A 15 -9.104 -10.188 0.186 1.00 0.00 C ATOM 208 C LEU A 15 -9.801 -9.173 -0.702 1.00 0.00 C ATOM 209 O LEU A 15 -9.512 -9.089 -1.890 1.00 0.00 O ATOM 210 CB LEU A 15 -8.155 -9.471 1.161 1.00 0.00 C ATOM 211 CG LEU A 15 -7.597 -10.315 2.315 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.633 -11.309 2.827 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.318 -11.019 1.898 1.00 0.00 C ATOM 0 H LEU A 15 -7.487 -10.836 -0.985 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.835 -10.730 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.315 -9.074 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.683 -8.617 1.586 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.358 -9.641 3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.206 -11.891 3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.509 -10.769 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.925 -11.979 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.940 -11.611 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.523 -11.674 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.572 -10.278 1.612 1.00 0.00 H new ATOM 225 N HIS A 16 -10.756 -8.445 -0.162 1.00 0.00 N ATOM 226 CA HIS A 16 -11.489 -7.467 -0.958 1.00 0.00 C ATOM 227 C HIS A 16 -11.582 -6.145 -0.230 1.00 0.00 C ATOM 228 O HIS A 16 -11.211 -6.054 0.939 1.00 0.00 O ATOM 229 CB HIS A 16 -12.909 -7.944 -1.232 1.00 0.00 C ATOM 230 CG HIS A 16 -13.019 -9.278 -1.866 1.00 0.00 C ATOM 231 ND1 HIS A 16 -12.118 -10.054 -2.514 1.00 0.00 N flip ATOM 232 CD2 HIS A 16 -14.193 -9.966 -1.865 1.00 0.00 C flip ATOM 233 CE1 HIS A 16 -12.779 -11.197 -2.890 1.00 0.00 C flip ATOM 234 NE2 HIS A 16 -14.030 -11.104 -2.472 1.00 0.00 N flip ATOM 0 H HIS A 16 -11.045 -8.506 0.814 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.946 -7.346 -1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.456 -7.962 -0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.402 -7.214 -1.873 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -11.138 -9.832 -2.689 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -15.118 -9.620 -1.427 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.352 -12.027 -3.433 1.00 0.00 H new ATOM 243 N PRO A 17 -12.152 -5.115 -0.885 1.00 0.00 N ATOM 244 CA PRO A 17 -12.549 -3.883 -0.202 1.00 0.00 C ATOM 245 C PRO A 17 -13.584 -4.209 0.876 1.00 0.00 C ATOM 246 O PRO A 17 -13.831 -3.424 1.785 1.00 0.00 O ATOM 247 CB PRO A 17 -13.165 -3.019 -1.309 1.00 0.00 C ATOM 248 CG PRO A 17 -13.477 -3.968 -2.418 1.00 0.00 C ATOM 249 CD PRO A 17 -12.454 -5.065 -2.328 1.00 0.00 C ATOM 0 HA PRO A 17 -11.720 -3.378 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.065 -2.513 -0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.471 -2.245 -1.637 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.486 -4.367 -2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.427 -3.467 -3.385 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.847 -6.015 -2.692 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.566 -4.839 -2.919 1.00 0.00 H new ATOM 257 N LYS A 18 -14.158 -5.408 0.737 1.00 0.00 N ATOM 258 CA LYS A 18 -15.061 -6.006 1.719 1.00 0.00 C ATOM 259 C LYS A 18 -14.517 -5.876 3.144 1.00 0.00 C ATOM 260 O LYS A 18 -15.280 -5.695 4.097 1.00 0.00 O ATOM 261 CB LYS A 18 -15.252 -7.499 1.382 1.00 0.00 C ATOM 262 CG LYS A 18 -16.112 -7.757 0.157 1.00 0.00 C ATOM 263 CD LYS A 18 -17.308 -8.630 0.499 1.00 0.00 C ATOM 264 CE LYS A 18 -16.903 -10.022 0.932 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.087 -10.842 1.295 1.00 0.00 N ATOM 0 H LYS A 18 -14.003 -6.000 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.012 -5.475 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.273 -7.953 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.702 -7.999 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.457 -6.809 -0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.514 -8.241 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.883 -8.158 1.296 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.964 -8.699 -0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.354 -10.510 0.127 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.228 -9.957 1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.776 -11.790 1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -18.597 -10.388 2.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.719 -10.923 0.473 1.00 0.00 H new ATOM 279 N PHE A 19 -13.199 -5.972 3.289 1.00 0.00 N ATOM 280 CA PHE A 19 -12.581 -5.962 4.609 1.00 0.00 C ATOM 281 C PHE A 19 -11.492 -4.895 4.696 1.00 0.00 C ATOM 282 O PHE A 19 -10.839 -4.757 5.727 1.00 0.00 O ATOM 283 CB PHE A 19 -11.984 -7.338 4.924 1.00 0.00 C ATOM 284 CG PHE A 19 -12.817 -8.486 4.424 1.00 0.00 C ATOM 285 CD1 PHE A 19 -14.090 -8.718 4.926 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.326 -9.328 3.442 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.855 -9.769 4.455 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.086 -10.380 2.967 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.352 -10.600 3.475 1.00 0.00 C ATOM 0 H PHE A 19 -12.542 -6.057 2.513 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.354 -5.728 5.341 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.989 -7.403 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.861 -7.433 6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.488 -8.070 5.693 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.337 -9.161 3.042 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.844 -9.939 4.853 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -12.691 -11.029 2.200 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.947 -11.422 3.105 1.00 0.00 H new ATOM 299 N ILE A 20 -11.312 -4.139 3.621 1.00 0.00 N ATOM 300 CA ILE A 20 -10.264 -3.122 3.556 1.00 0.00 C ATOM 301 C ILE A 20 -10.815 -1.770 4.007 1.00 0.00 C ATOM 302 O ILE A 20 -11.822 -1.292 3.482 1.00 0.00 O ATOM 303 CB ILE A 20 -9.662 -3.011 2.117 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.458 -3.957 1.923 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.239 -1.579 1.801 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.665 -5.366 2.437 1.00 0.00 C ATOM 0 H ILE A 20 -11.880 -4.210 2.777 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.461 -3.423 4.229 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.451 -3.310 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.220 -4.005 0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.592 -3.526 2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.825 -1.536 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.106 -0.921 1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.484 -1.256 2.518 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.766 -5.955 2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.870 -5.336 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.508 -5.822 1.918 1.00 0.00 H new ATOM 318 N VAL A 21 -10.172 -1.172 5.003 1.00 0.00 N ATOM 319 CA VAL A 21 -10.551 0.156 5.461 1.00 0.00 C ATOM 320 C VAL A 21 -9.370 1.117 5.338 1.00 0.00 C ATOM 321 O VAL A 21 -9.484 2.303 5.645 1.00 0.00 O ATOM 322 CB VAL A 21 -11.069 0.150 6.921 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.363 -0.638 7.025 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.028 -0.417 7.878 1.00 0.00 C ATOM 0 H VAL A 21 -9.388 -1.586 5.507 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.368 0.492 4.822 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.262 1.184 7.207 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.711 -0.631 8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.118 -0.183 6.384 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.189 -1.666 6.708 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.424 -0.407 8.894 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.790 -1.441 7.592 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.124 0.191 7.834 1.00 0.00 H new ATOM 334 N GLY A 22 -8.241 0.589 4.877 1.00 0.00 N ATOM 335 CA GLY A 22 -7.051 1.395 4.696 1.00 0.00 C ATOM 336 C GLY A 22 -6.063 0.732 3.755 1.00 0.00 C ATOM 337 O GLY A 22 -6.098 -0.484 3.570 1.00 0.00 O ATOM 0 H GLY A 22 -8.130 -0.393 4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.330 2.372 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.576 1.565 5.662 1.00 0.00 H new ATOM 341 N PHE A 23 -5.184 1.523 3.166 1.00 0.00 N ATOM 342 CA PHE A 23 -4.220 1.031 2.205 1.00 0.00 C ATOM 343 C PHE A 23 -2.960 1.883 2.228 1.00 0.00 C ATOM 344 O PHE A 23 -3.022 3.114 2.257 1.00 0.00 O ATOM 345 CB PHE A 23 -4.872 1.046 0.839 1.00 0.00 C ATOM 346 CG PHE A 23 -3.913 1.191 -0.278 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.271 0.092 -0.800 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.658 2.438 -0.796 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.378 0.236 -1.829 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.765 2.592 -1.825 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.125 1.481 -2.340 1.00 0.00 C ATOM 0 H PHE A 23 -5.120 2.526 3.343 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.920 0.013 2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.435 0.122 0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.590 1.865 0.798 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.472 -0.889 -0.397 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.164 3.302 -0.390 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.875 -0.629 -2.236 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.564 3.573 -2.229 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.421 1.595 -3.151 1.00 0.00 H new ATOM 361 N THR A 24 -1.826 1.207 2.238 1.00 0.00 N ATOM 362 CA THR A 24 -0.526 1.850 2.207 1.00 0.00 C ATOM 363 C THR A 24 0.448 0.978 1.422 1.00 0.00 C ATOM 364 O THR A 24 0.905 -0.043 1.923 1.00 0.00 O ATOM 365 CB THR A 24 0.028 2.065 3.633 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.941 2.762 4.434 1.00 0.00 O ATOM 367 CG2 THR A 24 1.340 2.848 3.609 1.00 0.00 C ATOM 0 H THR A 24 -1.781 0.188 2.268 1.00 0.00 H new ATOM 0 HA THR A 24 -0.638 2.823 1.730 1.00 0.00 H new ATOM 0 HB THR A 24 0.227 1.086 4.068 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.191 2.207 5.202 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.703 2.982 4.628 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.081 2.298 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.173 3.824 3.152 1.00 0.00 H new ATOM 375 N ARG A 25 0.734 1.332 0.180 1.00 0.00 N ATOM 376 CA ARG A 25 1.685 0.553 -0.592 1.00 0.00 C ATOM 377 C ARG A 25 3.098 0.839 -0.105 1.00 0.00 C ATOM 378 O ARG A 25 3.507 1.992 0.008 1.00 0.00 O ATOM 379 CB ARG A 25 1.552 0.814 -2.096 1.00 0.00 C ATOM 380 CG ARG A 25 1.734 2.264 -2.512 1.00 0.00 C ATOM 381 CD ARG A 25 2.068 2.378 -3.994 1.00 0.00 C ATOM 382 NE ARG A 25 1.041 1.779 -4.854 1.00 0.00 N ATOM 383 CZ ARG A 25 1.293 1.252 -6.058 1.00 0.00 C ATOM 384 NH1 ARG A 25 2.539 1.203 -6.514 1.00 0.00 N ATOM 385 NH2 ARG A 25 0.302 0.773 -6.805 1.00 0.00 N ATOM 0 H ARG A 25 0.332 2.134 -0.305 1.00 0.00 H new ATOM 0 HA ARG A 25 1.465 -0.503 -0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.287 0.205 -2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.568 0.478 -2.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.823 2.823 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.531 2.716 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.187 3.429 -4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.025 1.892 -4.185 1.00 0.00 H new ATOM 0 HE ARG A 25 0.079 1.763 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.304 1.567 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.731 0.801 -7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.658 0.806 -6.461 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.502 0.373 -7.722 1.00 0.00 H new ATOM 399 N GLN A 26 3.813 -0.221 0.224 1.00 0.00 N ATOM 400 CA GLN A 26 5.159 -0.115 0.746 1.00 0.00 C ATOM 401 C GLN A 26 6.162 -0.419 -0.357 1.00 0.00 C ATOM 402 O GLN A 26 6.082 -1.463 -1.004 1.00 0.00 O ATOM 403 CB GLN A 26 5.308 -1.102 1.897 1.00 0.00 C ATOM 404 CG GLN A 26 6.141 -0.590 3.049 1.00 0.00 C ATOM 405 CD GLN A 26 5.507 -0.916 4.387 1.00 0.00 C ATOM 406 OE1 GLN A 26 5.768 -2.112 4.889 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 4.763 -0.113 4.949 1.00 0.00 N flip ATOM 0 H GLN A 26 3.475 -1.179 0.136 1.00 0.00 H new ATOM 0 HA GLN A 26 5.349 0.895 1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.317 -1.363 2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.758 -2.020 1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.137 -1.030 3.001 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.264 0.489 2.958 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.587 0.800 4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.322 -0.360 5.835 1.00 0.00 H new ATOM 416 N LEU A 27 7.109 0.481 -0.572 1.00 0.00 N ATOM 417 CA LEU A 27 8.004 0.362 -1.715 1.00 0.00 C ATOM 418 C LEU A 27 9.462 0.379 -1.291 1.00 0.00 C ATOM 419 O LEU A 27 9.824 0.957 -0.266 1.00 0.00 O ATOM 420 CB LEU A 27 7.775 1.493 -2.729 1.00 0.00 C ATOM 421 CG LEU A 27 6.384 1.564 -3.369 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.431 2.372 -2.504 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.470 2.169 -4.761 1.00 0.00 C ATOM 0 H LEU A 27 7.278 1.293 0.022 1.00 0.00 H new ATOM 0 HA LEU A 27 7.777 -0.596 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.971 2.443 -2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.513 1.392 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 27 5.997 0.548 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.451 2.408 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.342 1.903 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.815 3.385 -2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.474 2.212 -5.201 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.882 3.176 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.117 1.553 -5.386 1.00 0.00 H new ATOM 435 N ALA A 28 10.294 -0.247 -2.108 1.00 0.00 N ATOM 436 CA ALA A 28 11.736 -0.218 -1.920 1.00 0.00 C ATOM 437 C ALA A 28 12.262 1.198 -2.088 1.00 0.00 C ATOM 438 O ALA A 28 13.307 1.560 -1.559 1.00 0.00 O ATOM 439 CB ALA A 28 12.403 -1.150 -2.916 1.00 0.00 C ATOM 0 H ALA A 28 9.990 -0.788 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 28 11.968 -0.554 -0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.483 -1.125 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.040 -2.166 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.165 -0.829 -3.930 1.00 0.00 H new ATOM 445 N ASN A 29 11.493 1.991 -2.816 1.00 0.00 N ATOM 446 CA ASN A 29 11.862 3.363 -3.159 1.00 0.00 C ATOM 447 C ASN A 29 11.890 4.279 -1.939 1.00 0.00 C ATOM 448 O ASN A 29 12.588 5.294 -1.938 1.00 0.00 O ATOM 449 CB ASN A 29 10.886 3.928 -4.198 1.00 0.00 C ATOM 450 CG ASN A 29 11.134 3.406 -5.603 1.00 0.00 C ATOM 451 OD1 ASN A 29 11.619 2.178 -5.723 1.00 0.00 O flip ATOM 452 ND2 ASN A 29 10.878 4.101 -6.580 1.00 0.00 N flip ATOM 0 H ASN A 29 10.589 1.703 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 29 12.870 3.328 -3.572 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.867 3.681 -3.901 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.962 5.015 -4.203 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.506 5.042 -6.453 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.037 3.738 -7.520 1.00 0.00 H new ATOM 459 N GLU A 30 11.138 3.930 -0.903 1.00 0.00 N ATOM 460 CA GLU A 30 11.044 4.786 0.270 1.00 0.00 C ATOM 461 C GLU A 30 11.892 4.263 1.424 1.00 0.00 C ATOM 462 O GLU A 30 12.444 5.043 2.200 1.00 0.00 O ATOM 463 CB GLU A 30 9.586 4.937 0.702 1.00 0.00 C ATOM 464 CG GLU A 30 8.874 3.622 0.988 1.00 0.00 C ATOM 465 CD GLU A 30 7.432 3.828 1.389 1.00 0.00 C ATOM 466 OE1 GLU A 30 6.635 4.275 0.536 1.00 0.00 O ATOM 467 OE2 GLU A 30 7.094 3.548 2.554 1.00 0.00 O ATOM 0 H GLU A 30 10.591 3.071 -0.851 1.00 0.00 H new ATOM 0 HA GLU A 30 11.436 5.765 -0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.548 5.559 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.042 5.468 -0.079 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.916 2.988 0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.398 3.093 1.784 1.00 0.00 H new ATOM 474 N GLY A 31 12.023 2.948 1.527 1.00 0.00 N ATOM 475 CA GLY A 31 12.742 2.378 2.646 1.00 0.00 C ATOM 476 C GLY A 31 12.456 0.907 2.821 1.00 0.00 C ATOM 477 O GLY A 31 12.244 0.442 3.930 1.00 0.00 O ATOM 0 H GLY A 31 11.648 2.272 0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 31 13.812 2.523 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.471 2.910 3.558 1.00 0.00 H new ATOM 481 N CYS A 32 12.399 0.205 1.708 1.00 0.00 N ATOM 482 CA CYS A 32 12.276 -1.236 1.674 1.00 0.00 C ATOM 483 C CYS A 32 13.298 -1.719 0.654 1.00 0.00 C ATOM 484 O CYS A 32 14.017 -0.898 0.077 1.00 0.00 O ATOM 485 CB CYS A 32 10.839 -1.644 1.273 1.00 0.00 C ATOM 486 SG CYS A 32 10.545 -3.445 1.212 1.00 0.00 S ATOM 0 H CYS A 32 12.438 0.631 0.782 1.00 0.00 H new ATOM 0 HA CYS A 32 12.462 -1.683 2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.139 -1.199 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.615 -1.220 0.294 1.00 0.00 H new ATOM 491 N ASP A 33 13.390 -3.007 0.424 1.00 0.00 N ATOM 492 CA ASP A 33 14.175 -3.495 -0.697 1.00 0.00 C ATOM 493 C ASP A 33 13.279 -4.247 -1.671 1.00 0.00 C ATOM 494 O ASP A 33 13.505 -4.242 -2.882 1.00 0.00 O ATOM 495 CB ASP A 33 15.322 -4.389 -0.227 1.00 0.00 C ATOM 496 CG ASP A 33 16.103 -4.991 -1.379 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.752 -4.230 -2.130 1.00 0.00 O ATOM 498 OD2 ASP A 33 16.090 -6.232 -1.529 1.00 0.00 O ATOM 0 H ASP A 33 12.941 -3.731 0.985 1.00 0.00 H new ATOM 0 HA ASP A 33 14.613 -2.636 -1.205 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.998 -3.807 0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 33 14.922 -5.191 0.394 1.00 0.00 H new ATOM 503 N ILE A 34 12.260 -4.890 -1.133 1.00 0.00 N ATOM 504 CA ILE A 34 11.201 -5.457 -1.948 1.00 0.00 C ATOM 505 C ILE A 34 10.042 -4.464 -2.016 1.00 0.00 C ATOM 506 O ILE A 34 10.241 -3.259 -1.851 1.00 0.00 O ATOM 507 CB ILE A 34 10.717 -6.818 -1.391 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.227 -6.679 0.053 1.00 0.00 C ATOM 509 CG2 ILE A 34 11.836 -7.847 -1.480 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.722 -7.978 0.639 1.00 0.00 C ATOM 0 H ILE A 34 12.143 -5.033 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 34 11.591 -5.641 -2.949 1.00 0.00 H new ATOM 0 HB ILE A 34 9.877 -7.158 -1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.041 -6.301 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.429 -5.937 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.485 -8.801 -1.086 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.133 -7.972 -2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.691 -7.506 -0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.390 -7.810 1.664 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.887 -8.346 0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.524 -8.716 0.634 1.00 0.00 H new ATOM 522 N ASN A 35 8.845 -4.945 -2.285 1.00 0.00 N ATOM 523 CA ASN A 35 7.665 -4.090 -2.260 1.00 0.00 C ATOM 524 C ASN A 35 6.439 -4.903 -1.891 1.00 0.00 C ATOM 525 O ASN A 35 6.266 -6.034 -2.344 1.00 0.00 O ATOM 526 CB ASN A 35 7.461 -3.354 -3.595 1.00 0.00 C ATOM 527 CG ASN A 35 7.516 -4.271 -4.800 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.509 -4.840 -5.205 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.692 -4.392 -5.402 1.00 0.00 N ATOM 0 H ASN A 35 8.659 -5.919 -2.523 1.00 0.00 H new ATOM 0 HA ASN A 35 7.821 -3.326 -1.499 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.497 -2.846 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.226 -2.584 -3.698 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.781 -4.976 -6.234 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.507 -3.901 -5.033 1.00 0.00 H new ATOM 536 N ALA A 36 5.611 -4.332 -1.033 1.00 0.00 N ATOM 537 CA ALA A 36 4.415 -5.007 -0.558 1.00 0.00 C ATOM 538 C ALA A 36 3.259 -4.029 -0.405 1.00 0.00 C ATOM 539 O ALA A 36 3.454 -2.871 -0.039 1.00 0.00 O ATOM 540 CB ALA A 36 4.700 -5.703 0.764 1.00 0.00 C ATOM 0 H ALA A 36 5.746 -3.397 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 36 4.126 -5.754 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.798 -6.206 1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.494 -6.437 0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.013 -4.966 1.503 1.00 0.00 H new ATOM 546 N ILE A 37 2.056 -4.495 -0.683 1.00 0.00 N ATOM 547 CA ILE A 37 0.870 -3.666 -0.567 1.00 0.00 C ATOM 548 C ILE A 37 0.240 -3.850 0.809 1.00 0.00 C ATOM 549 O ILE A 37 -0.324 -4.897 1.107 1.00 0.00 O ATOM 550 CB ILE A 37 -0.160 -4.012 -1.662 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.482 -3.911 -3.055 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.369 -3.093 -1.563 1.00 0.00 C ATOM 553 CD1 ILE A 37 1.033 -2.535 -3.382 1.00 0.00 C ATOM 0 H ILE A 37 1.873 -5.450 -0.993 1.00 0.00 H new ATOM 0 HA ILE A 37 1.170 -2.626 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.494 -5.039 -1.511 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.289 -4.640 -3.126 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.260 -4.182 -3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.086 -3.350 -2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.837 -3.211 -0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.051 -2.058 -1.690 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.469 -2.546 -4.381 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.227 -1.802 -3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.799 -2.268 -2.655 1.00 0.00 H new ATOM 565 N ILE A 38 0.349 -2.850 1.659 1.00 0.00 N ATOM 566 CA ILE A 38 -0.186 -2.961 3.007 1.00 0.00 C ATOM 567 C ILE A 38 -1.664 -2.576 3.033 1.00 0.00 C ATOM 568 O ILE A 38 -2.004 -1.391 3.035 1.00 0.00 O ATOM 569 CB ILE A 38 0.587 -2.072 4.009 1.00 0.00 C ATOM 570 CG1 ILE A 38 2.100 -2.314 3.901 1.00 0.00 C ATOM 571 CG2 ILE A 38 0.109 -2.324 5.433 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.526 -3.725 4.240 1.00 0.00 C ATOM 0 H ILE A 38 0.798 -1.959 1.447 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.071 -4.002 3.309 1.00 0.00 H new ATOM 0 HB ILE A 38 0.388 -1.030 3.757 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.422 -2.083 2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.616 -1.621 4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.666 -1.688 6.122 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.954 -2.094 5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.273 -3.370 5.692 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.608 -3.813 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.237 -3.956 5.265 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.040 -4.425 3.560 1.00 0.00 H new ATOM 584 N PHE A 39 -2.544 -3.569 3.018 1.00 0.00 N ATOM 585 CA PHE A 39 -3.971 -3.313 3.163 1.00 0.00 C ATOM 586 C PHE A 39 -4.345 -3.368 4.634 1.00 0.00 C ATOM 587 O PHE A 39 -4.120 -4.372 5.305 1.00 0.00 O ATOM 588 CB PHE A 39 -4.825 -4.323 2.389 1.00 0.00 C ATOM 589 CG PHE A 39 -4.795 -4.177 0.895 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.899 -2.933 0.277 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.672 -5.301 0.103 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.878 -2.831 -1.104 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.652 -5.204 -1.269 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.754 -3.973 -1.873 1.00 0.00 C ATOM 0 H PHE A 39 -2.297 -4.553 2.908 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.171 -2.324 2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.491 -5.328 2.646 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.858 -4.234 2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.997 -2.042 0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.590 -6.272 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.958 -1.864 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.556 -6.095 -1.872 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.737 -3.898 -2.950 1.00 0.00 H new ATOM 604 N HIS A 40 -4.915 -2.296 5.134 1.00 0.00 N ATOM 605 CA HIS A 40 -5.291 -2.231 6.536 1.00 0.00 C ATOM 606 C HIS A 40 -6.740 -2.663 6.666 1.00 0.00 C ATOM 607 O HIS A 40 -7.650 -1.946 6.248 1.00 0.00 O ATOM 608 CB HIS A 40 -5.102 -0.814 7.093 1.00 0.00 C ATOM 609 CG HIS A 40 -3.774 -0.195 6.758 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.800 0.089 7.689 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.284 0.229 5.573 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.778 0.667 7.084 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.046 0.766 5.801 1.00 0.00 N ATOM 0 H HIS A 40 -5.130 -1.456 4.596 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.650 -2.896 7.114 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -5.896 -0.175 6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.214 -0.843 8.177 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.858 -0.115 8.687 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.780 0.157 4.617 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.871 1.003 7.565 1.00 0.00 H new ATOM 622 N THR A 41 -6.953 -3.849 7.203 1.00 0.00 N ATOM 623 CA THR A 41 -8.289 -4.411 7.267 1.00 0.00 C ATOM 624 C THR A 41 -9.092 -3.821 8.413 1.00 0.00 C ATOM 625 O THR A 41 -8.540 -3.200 9.325 1.00 0.00 O ATOM 626 CB THR A 41 -8.246 -5.944 7.411 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.430 -6.306 8.529 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.703 -6.592 6.151 1.00 0.00 C ATOM 0 H THR A 41 -6.222 -4.440 7.600 1.00 0.00 H new ATOM 0 HA THR A 41 -8.780 -4.155 6.328 1.00 0.00 H new ATOM 0 HB THR A 41 -9.264 -6.300 7.572 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.485 -6.267 8.271 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.683 -7.674 6.278 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.343 -6.338 5.306 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.692 -6.230 5.962 1.00 0.00 H new ATOM 636 N LYS A 42 -10.403 -4.028 8.361 1.00 0.00 N ATOM 637 CA LYS A 42 -11.286 -3.663 9.458 1.00 0.00 C ATOM 638 C LYS A 42 -11.071 -4.649 10.605 1.00 0.00 C ATOM 639 O LYS A 42 -11.666 -4.547 11.675 1.00 0.00 O ATOM 640 CB LYS A 42 -12.744 -3.671 8.985 1.00 0.00 C ATOM 641 CG LYS A 42 -13.707 -2.993 9.949 1.00 0.00 C ATOM 642 CD LYS A 42 -15.063 -2.743 9.306 1.00 0.00 C ATOM 643 CE LYS A 42 -15.772 -4.041 8.958 1.00 0.00 C ATOM 644 NZ LYS A 42 -17.057 -3.800 8.248 1.00 0.00 N ATOM 0 H LYS A 42 -10.879 -4.450 7.564 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.059 -2.656 9.807 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.805 -3.174 8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.062 -4.703 8.835 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.833 -3.615 10.835 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.282 -2.046 10.282 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.685 -2.160 9.985 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.932 -2.147 8.403 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.122 -4.653 8.333 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.962 -4.606 9.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -17.509 -4.711 8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -17.688 -3.237 8.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -16.874 -3.283 7.364 1.00 0.00 H new ATOM 658 N LYS A 43 -10.187 -5.608 10.351 1.00 0.00 N ATOM 659 CA LYS A 43 -9.745 -6.552 11.356 1.00 0.00 C ATOM 660 C LYS A 43 -8.581 -5.955 12.138 1.00 0.00 C ATOM 661 O LYS A 43 -7.936 -6.647 12.922 1.00 0.00 O ATOM 662 CB LYS A 43 -9.290 -7.855 10.693 1.00 0.00 C ATOM 663 CG LYS A 43 -9.989 -9.102 11.207 1.00 0.00 C ATOM 664 CD LYS A 43 -11.406 -9.214 10.669 1.00 0.00 C ATOM 665 CE LYS A 43 -12.090 -10.479 11.167 1.00 0.00 C ATOM 666 NZ LYS A 43 -13.466 -10.628 10.619 1.00 0.00 N ATOM 0 H LYS A 43 -9.758 -5.748 9.436 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.575 -6.764 12.030 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.456 -7.778 9.618 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.216 -7.968 10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.419 -9.985 10.917 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.014 -9.082 12.297 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.983 -8.342 10.975 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.384 -9.215 9.579 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.493 -11.347 10.887 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.135 -10.461 12.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.893 -11.503 10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.045 -9.813 10.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.423 -10.672 9.581 1.00 0.00 H new ATOM 680 N LYS A 44 -8.331 -4.659 11.890 1.00 0.00 N ATOM 681 CA LYS A 44 -7.180 -3.916 12.426 1.00 0.00 C ATOM 682 C LYS A 44 -5.879 -4.696 12.261 1.00 0.00 C ATOM 683 O LYS A 44 -4.969 -4.599 13.080 1.00 0.00 O ATOM 684 CB LYS A 44 -7.387 -3.457 13.887 1.00 0.00 C ATOM 685 CG LYS A 44 -7.717 -4.547 14.897 1.00 0.00 C ATOM 686 CD LYS A 44 -7.707 -3.996 16.314 1.00 0.00 C ATOM 687 CE LYS A 44 -8.281 -4.986 17.313 1.00 0.00 C ATOM 688 NZ LYS A 44 -9.743 -5.172 17.128 1.00 0.00 N ATOM 0 H LYS A 44 -8.936 -4.088 11.300 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.100 -3.008 11.829 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.481 -2.948 14.217 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.191 -2.721 13.904 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.697 -4.970 14.674 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.993 -5.357 14.813 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.685 -3.745 16.598 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.283 -3.071 16.348 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.776 -5.946 17.205 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.085 -4.635 18.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.139 -5.658 17.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.200 -4.244 17.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.915 -5.744 16.277 1.00 0.00 H new ATOM 702 N LEU A 45 -5.795 -5.444 11.169 1.00 0.00 N ATOM 703 CA LEU A 45 -4.588 -6.162 10.817 1.00 0.00 C ATOM 704 C LEU A 45 -4.091 -5.667 9.468 1.00 0.00 C ATOM 705 O LEU A 45 -4.870 -5.561 8.512 1.00 0.00 O ATOM 706 CB LEU A 45 -4.855 -7.668 10.746 1.00 0.00 C ATOM 707 CG LEU A 45 -5.312 -8.319 12.053 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.664 -9.781 11.825 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.233 -8.193 13.115 1.00 0.00 C ATOM 0 H LEU A 45 -6.562 -5.567 10.507 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.833 -5.982 11.582 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.615 -7.849 9.985 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.944 -8.165 10.412 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.204 -7.800 12.403 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.987 -10.228 12.765 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.469 -9.852 11.094 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.788 -10.312 11.452 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.575 -8.661 14.038 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.325 -8.688 12.771 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.024 -7.139 13.298 1.00 0.00 H new ATOM 721 N SER A 46 -2.814 -5.348 9.387 1.00 0.00 N ATOM 722 CA SER A 46 -2.229 -4.891 8.140 1.00 0.00 C ATOM 723 C SER A 46 -1.811 -6.077 7.275 1.00 0.00 C ATOM 724 O SER A 46 -0.821 -6.757 7.553 1.00 0.00 O ATOM 725 CB SER A 46 -1.047 -3.960 8.418 1.00 0.00 C ATOM 726 OG SER A 46 -0.284 -4.413 9.527 1.00 0.00 O ATOM 0 H SER A 46 -2.161 -5.397 10.169 1.00 0.00 H new ATOM 0 HA SER A 46 -2.980 -4.327 7.587 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.411 -3.903 7.535 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.413 -2.952 8.613 1.00 0.00 H new ATOM 0 HG SER A 46 0.465 -3.800 9.681 1.00 0.00 H new ATOM 732 N VAL A 47 -2.592 -6.320 6.236 1.00 0.00 N ATOM 733 CA VAL A 47 -2.376 -7.437 5.341 1.00 0.00 C ATOM 734 C VAL A 47 -1.271 -7.118 4.343 1.00 0.00 C ATOM 735 O VAL A 47 -1.324 -6.099 3.655 1.00 0.00 O ATOM 736 CB VAL A 47 -3.681 -7.783 4.587 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.433 -8.784 3.470 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.721 -8.323 5.556 1.00 0.00 C ATOM 0 H VAL A 47 -3.397 -5.743 5.991 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.072 -8.297 5.937 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.056 -6.865 4.134 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.372 -9.003 2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.724 -8.364 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.024 -9.703 3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.635 -8.563 5.012 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.338 -9.223 6.036 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.937 -7.571 6.315 1.00 0.00 H new ATOM 748 N CYS A 48 -0.273 -7.985 4.268 1.00 0.00 N ATOM 749 CA CYS A 48 0.807 -7.798 3.326 1.00 0.00 C ATOM 750 C CYS A 48 0.396 -8.369 1.985 1.00 0.00 C ATOM 751 O CYS A 48 0.585 -9.552 1.702 1.00 0.00 O ATOM 752 CB CYS A 48 2.090 -8.455 3.828 1.00 0.00 C ATOM 753 SG CYS A 48 2.603 -7.903 5.491 1.00 0.00 S ATOM 0 H CYS A 48 -0.193 -8.820 4.848 1.00 0.00 H new ATOM 0 HA CYS A 48 1.010 -6.732 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.952 -9.536 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.894 -8.245 3.122 1.00 0.00 H new ATOM 758 N ALA A 49 -0.228 -7.531 1.193 1.00 0.00 N ATOM 759 CA ALA A 49 -0.752 -7.931 -0.090 1.00 0.00 C ATOM 760 C ALA A 49 0.368 -8.050 -1.113 1.00 0.00 C ATOM 761 O ALA A 49 1.239 -7.185 -1.200 1.00 0.00 O ATOM 762 CB ALA A 49 -1.796 -6.927 -0.539 1.00 0.00 C ATOM 0 H ALA A 49 -0.387 -6.550 1.421 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.220 -8.911 -0.000 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.195 -7.226 -1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.605 -6.892 0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.340 -5.941 -0.623 1.00 0.00 H new ATOM 768 N ASN A 50 0.348 -9.131 -1.879 1.00 0.00 N ATOM 769 CA ASN A 50 1.377 -9.366 -2.883 1.00 0.00 C ATOM 770 C ASN A 50 1.122 -8.502 -4.103 1.00 0.00 C ATOM 771 O ASN A 50 -0.005 -8.417 -4.580 1.00 0.00 O ATOM 772 CB ASN A 50 1.390 -10.828 -3.353 1.00 0.00 C ATOM 773 CG ASN A 50 1.702 -11.853 -2.281 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.376 -11.557 -1.037 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.227 -12.926 -2.580 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.366 -9.857 -1.826 1.00 0.00 H new ATOM 0 HA ASN A 50 2.332 -9.122 -2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.416 -11.062 -3.783 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.124 -10.928 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.467 -13.123 -3.552 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.422 -13.617 -1.856 1.00 0.00 H new ATOM 782 N PRO A 51 2.157 -7.858 -4.636 1.00 0.00 N ATOM 783 CA PRO A 51 2.089 -7.207 -5.948 1.00 0.00 C ATOM 784 C PRO A 51 2.111 -8.247 -7.066 1.00 0.00 C ATOM 785 O PRO A 51 2.175 -7.927 -8.250 1.00 0.00 O ATOM 786 CB PRO A 51 3.346 -6.327 -5.989 1.00 0.00 C ATOM 787 CG PRO A 51 3.909 -6.362 -4.604 1.00 0.00 C ATOM 788 CD PRO A 51 3.462 -7.658 -3.998 1.00 0.00 C ATOM 0 HA PRO A 51 1.173 -6.633 -6.090 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.066 -6.706 -6.714 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.101 -5.307 -6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.997 -6.298 -4.625 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.551 -5.515 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.153 -8.472 -4.219 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.380 -7.595 -2.913 1.00 0.00 H new ATOM 796 N LYS A 52 2.032 -9.498 -6.650 1.00 0.00 N ATOM 797 CA LYS A 52 2.089 -10.650 -7.532 1.00 0.00 C ATOM 798 C LYS A 52 0.691 -11.054 -8.009 1.00 0.00 C ATOM 799 O LYS A 52 0.532 -11.760 -9.004 1.00 0.00 O ATOM 800 CB LYS A 52 2.747 -11.795 -6.760 1.00 0.00 C ATOM 801 CG LYS A 52 1.843 -12.987 -6.536 1.00 0.00 C ATOM 802 CD LYS A 52 2.609 -14.165 -5.954 1.00 0.00 C ATOM 803 CE LYS A 52 1.677 -15.280 -5.510 1.00 0.00 C ATOM 804 NZ LYS A 52 0.862 -14.878 -4.332 1.00 0.00 N ATOM 0 H LYS A 52 1.924 -9.747 -5.667 1.00 0.00 H new ATOM 0 HA LYS A 52 2.669 -10.407 -8.422 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.634 -12.122 -7.302 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.084 -11.421 -5.793 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.033 -12.709 -5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.385 -13.280 -7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.306 -14.549 -6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.203 -13.828 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.017 -15.552 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.261 -16.166 -5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.023 -15.424 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.397 -15.065 -3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.642 -13.863 -4.392 1.00 0.00 H new ATOM 818 N GLN A 53 -0.319 -10.574 -7.305 1.00 0.00 N ATOM 819 CA GLN A 53 -1.678 -11.053 -7.477 1.00 0.00 C ATOM 820 C GLN A 53 -2.597 -9.926 -7.931 1.00 0.00 C ATOM 821 O GLN A 53 -2.369 -8.759 -7.607 1.00 0.00 O ATOM 822 CB GLN A 53 -2.140 -11.654 -6.156 1.00 0.00 C ATOM 823 CG GLN A 53 -1.675 -10.831 -4.978 1.00 0.00 C ATOM 824 CD GLN A 53 -1.761 -11.554 -3.659 1.00 0.00 C ATOM 825 OE1 GLN A 53 -1.993 -10.803 -2.602 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -1.623 -12.772 -3.592 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.220 -9.843 -6.600 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.712 -11.816 -8.254 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.228 -11.721 -6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.757 -12.670 -6.064 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.643 -10.523 -5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.274 -9.922 -4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.445 -13.312 -4.439 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.687 -13.244 -2.690 1.00 0.00 H new ATOM 835 N THR A 54 -3.634 -10.278 -8.673 1.00 0.00 N ATOM 836 CA THR A 54 -4.463 -9.282 -9.333 1.00 0.00 C ATOM 837 C THR A 54 -5.659 -8.825 -8.505 1.00 0.00 C ATOM 838 O THR A 54 -6.251 -7.788 -8.807 1.00 0.00 O ATOM 839 CB THR A 54 -4.972 -9.784 -10.679 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.279 -11.181 -10.597 1.00 0.00 O ATOM 841 CG2 THR A 54 -3.955 -9.526 -11.775 1.00 0.00 C ATOM 0 H THR A 54 -3.922 -11.243 -8.833 1.00 0.00 H new ATOM 0 HA THR A 54 -3.805 -8.424 -9.470 1.00 0.00 H new ATOM 0 HB THR A 54 -5.881 -9.237 -10.930 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.607 -11.495 -11.465 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.343 -9.894 -12.725 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.765 -8.455 -11.850 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.025 -10.043 -11.538 1.00 0.00 H new ATOM 849 N TRP A 55 -6.044 -9.583 -7.484 1.00 0.00 N ATOM 850 CA TRP A 55 -7.070 -9.095 -6.572 1.00 0.00 C ATOM 851 C TRP A 55 -6.540 -7.864 -5.873 1.00 0.00 C ATOM 852 O TRP A 55 -7.272 -6.923 -5.579 1.00 0.00 O ATOM 853 CB TRP A 55 -7.508 -10.163 -5.578 1.00 0.00 C ATOM 854 CG TRP A 55 -6.466 -10.529 -4.595 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.538 -11.473 -4.715 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.269 -9.937 -3.347 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.767 -11.523 -3.598 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.202 -10.577 -2.727 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.905 -8.929 -2.713 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.765 -10.219 -1.459 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.497 -8.569 -1.492 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.435 -9.198 -0.856 1.00 0.00 C ATOM 0 H TRP A 55 -5.674 -10.510 -7.271 1.00 0.00 H new ATOM 0 HA TRP A 55 -7.963 -8.837 -7.141 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.389 -9.809 -5.044 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.806 -11.056 -6.127 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.415 -12.110 -5.578 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.990 -12.165 -3.440 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.732 -8.420 -3.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.940 -10.722 -0.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.009 -7.765 -0.985 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.136 -8.873 0.130 1.00 0.00 H new ATOM 873 N VAL A 56 -5.238 -7.877 -5.658 1.00 0.00 N ATOM 874 CA VAL A 56 -4.529 -6.724 -5.175 1.00 0.00 C ATOM 875 C VAL A 56 -4.554 -5.624 -6.227 1.00 0.00 C ATOM 876 O VAL A 56 -4.865 -4.475 -5.924 1.00 0.00 O ATOM 877 CB VAL A 56 -3.077 -7.097 -4.840 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.225 -5.864 -4.658 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.025 -7.960 -3.597 1.00 0.00 C ATOM 0 H VAL A 56 -4.647 -8.693 -5.816 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.016 -6.363 -4.269 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.675 -7.665 -5.679 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.203 -6.160 -4.422 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.230 -5.279 -5.578 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.626 -5.262 -3.843 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.989 -8.215 -3.374 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.453 -7.414 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.596 -8.874 -3.764 1.00 0.00 H new ATOM 889 N LYS A 57 -4.248 -5.999 -7.471 1.00 0.00 N ATOM 890 CA LYS A 57 -4.248 -5.053 -8.587 1.00 0.00 C ATOM 891 C LYS A 57 -5.580 -4.331 -8.694 1.00 0.00 C ATOM 892 O LYS A 57 -5.624 -3.136 -8.976 1.00 0.00 O ATOM 893 CB LYS A 57 -3.942 -5.747 -9.914 1.00 0.00 C ATOM 894 CG LYS A 57 -2.562 -6.370 -9.985 1.00 0.00 C ATOM 895 CD LYS A 57 -1.566 -5.660 -9.090 1.00 0.00 C ATOM 896 CE LYS A 57 -0.146 -6.123 -9.350 1.00 0.00 C ATOM 897 NZ LYS A 57 0.304 -5.824 -10.740 1.00 0.00 N ATOM 0 H LYS A 57 -3.997 -6.953 -7.730 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.462 -4.326 -8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.688 -6.523 -10.086 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.043 -5.023 -10.722 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.624 -7.419 -9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.206 -6.343 -11.015 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.633 -4.584 -9.253 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.822 -5.841 -8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.526 -5.639 -8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.078 -7.196 -9.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.343 -5.854 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.090 -6.532 -11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.027 -4.877 -11.016 1.00 0.00 H new ATOM 911 N TYR A 58 -6.662 -5.058 -8.460 1.00 0.00 N ATOM 912 CA TYR A 58 -7.988 -4.478 -8.493 1.00 0.00 C ATOM 913 C TYR A 58 -8.185 -3.490 -7.343 1.00 0.00 C ATOM 914 O TYR A 58 -8.551 -2.332 -7.564 1.00 0.00 O ATOM 915 CB TYR A 58 -9.048 -5.582 -8.443 1.00 0.00 C ATOM 916 CG TYR A 58 -10.397 -5.115 -7.945 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.091 -4.105 -8.596 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.968 -5.679 -6.810 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.316 -3.669 -8.131 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.192 -5.252 -6.343 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.861 -4.246 -7.005 1.00 0.00 C ATOM 922 OH TYR A 58 -14.081 -3.817 -6.533 1.00 0.00 O ATOM 0 H TYR A 58 -6.643 -6.055 -8.245 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.098 -3.928 -9.428 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.166 -6.004 -9.441 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.692 -6.385 -7.798 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.666 -3.653 -9.480 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.444 -6.464 -6.286 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.844 -2.880 -8.647 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.625 -5.704 -5.463 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.320 -4.329 -5.732 1.00 0.00 H new ATOM 932 N ILE A 59 -7.929 -3.947 -6.121 1.00 0.00 N ATOM 933 CA ILE A 59 -8.152 -3.119 -4.944 1.00 0.00 C ATOM 934 C ILE A 59 -7.281 -1.863 -4.986 1.00 0.00 C ATOM 935 O ILE A 59 -7.765 -0.760 -4.744 1.00 0.00 O ATOM 936 CB ILE A 59 -7.892 -3.889 -3.630 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.779 -5.129 -3.546 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.161 -2.992 -2.433 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.505 -5.988 -2.334 1.00 0.00 C ATOM 0 H ILE A 59 -7.569 -4.880 -5.922 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.203 -2.829 -4.961 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.848 -4.201 -3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.824 -4.818 -3.532 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.637 -5.728 -4.445 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.974 -3.547 -1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.503 -2.124 -2.473 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.199 -2.661 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.172 -6.850 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.470 -6.330 -2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.675 -5.405 -1.429 1.00 0.00 H new ATOM 951 N VAL A 60 -6.006 -2.023 -5.330 1.00 0.00 N ATOM 952 CA VAL A 60 -5.099 -0.883 -5.400 1.00 0.00 C ATOM 953 C VAL A 60 -5.452 0.018 -6.590 1.00 0.00 C ATOM 954 O VAL A 60 -5.162 1.208 -6.583 1.00 0.00 O ATOM 955 CB VAL A 60 -3.611 -1.314 -5.469 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.302 -2.044 -6.766 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.690 -0.117 -5.314 1.00 0.00 C ATOM 0 H VAL A 60 -5.582 -2.921 -5.562 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.228 -0.318 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.436 -2.001 -4.641 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.251 -2.331 -6.780 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.923 -2.937 -6.838 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.510 -1.388 -7.611 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.652 -0.447 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.884 0.597 -6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.871 0.359 -4.350 1.00 0.00 H new ATOM 967 N ARG A 61 -6.115 -0.546 -7.592 1.00 0.00 N ATOM 968 CA ARG A 61 -6.583 0.234 -8.736 1.00 0.00 C ATOM 969 C ARG A 61 -7.665 1.220 -8.293 1.00 0.00 C ATOM 970 O ARG A 61 -7.827 2.293 -8.877 1.00 0.00 O ATOM 971 CB ARG A 61 -7.122 -0.694 -9.832 1.00 0.00 C ATOM 972 CG ARG A 61 -7.643 0.030 -11.065 1.00 0.00 C ATOM 973 CD ARG A 61 -8.101 -0.949 -12.133 1.00 0.00 C ATOM 974 NE ARG A 61 -9.138 -1.861 -11.648 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.875 -2.640 -12.444 1.00 0.00 C ATOM 976 NH1 ARG A 61 -9.701 -2.610 -13.759 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.783 -3.454 -11.919 1.00 0.00 N ATOM 0 H ARG A 61 -6.342 -1.539 -7.638 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.743 0.796 -9.143 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.329 -1.378 -10.135 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.925 -1.301 -9.415 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.473 0.678 -10.784 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.860 0.672 -11.470 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.481 -0.394 -12.991 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.246 -1.528 -12.481 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.308 -1.904 -10.643 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.001 -1.990 -14.167 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.267 -3.207 -14.362 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.917 -3.484 -10.908 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.346 -4.049 -12.526 1.00 0.00 H new ATOM 991 N LEU A 62 -8.403 0.845 -7.261 1.00 0.00 N ATOM 992 CA LEU A 62 -9.395 1.739 -6.672 1.00 0.00 C ATOM 993 C LEU A 62 -8.756 2.620 -5.603 1.00 0.00 C ATOM 994 O LEU A 62 -9.086 3.797 -5.474 1.00 0.00 O ATOM 995 CB LEU A 62 -10.570 0.948 -6.080 1.00 0.00 C ATOM 996 CG LEU A 62 -11.654 0.521 -7.076 1.00 0.00 C ATOM 997 CD1 LEU A 62 -11.099 -0.431 -8.124 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.815 -0.121 -6.338 1.00 0.00 C ATOM 0 H LEU A 62 -8.337 -0.069 -6.813 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.782 2.378 -7.465 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.175 0.055 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.036 1.553 -5.302 1.00 0.00 H new ATOM 0 HG LEU A 62 -12.010 1.412 -7.593 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -11.893 -0.715 -8.815 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -10.298 0.061 -8.675 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -10.708 -1.323 -7.635 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -13.580 -0.421 -7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.461 -0.998 -5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -13.238 0.595 -5.633 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.819 2.043 -4.864 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.173 2.732 -3.753 1.00 0.00 C ATOM 1012 C LEU A 63 -6.042 3.655 -4.210 1.00 0.00 C ATOM 1013 O LEU A 63 -5.374 4.279 -3.387 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.668 1.711 -2.739 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.787 0.964 -2.008 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.219 -0.090 -1.082 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.662 1.939 -1.233 1.00 0.00 C ATOM 0 H LEU A 63 -7.486 1.091 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.919 3.372 -3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.034 0.987 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.043 2.220 -2.005 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.403 0.463 -2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.034 -0.606 -0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.639 -0.809 -1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.574 0.385 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.452 1.390 -0.720 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.054 2.470 -0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.107 2.656 -1.923 1.00 0.00 H new ATOM 1029 N SER A 64 -5.829 3.743 -5.514 1.00 0.00 N ATOM 1030 CA SER A 64 -4.849 4.673 -6.062 1.00 0.00 C ATOM 1031 C SER A 64 -5.513 5.982 -6.489 1.00 0.00 C ATOM 1032 O SER A 64 -4.957 7.062 -6.292 1.00 0.00 O ATOM 1033 CB SER A 64 -4.115 4.038 -7.245 1.00 0.00 C ATOM 1034 OG SER A 64 -5.024 3.374 -8.103 1.00 0.00 O ATOM 0 H SER A 64 -6.319 3.184 -6.212 1.00 0.00 H new ATOM 0 HA SER A 64 -4.124 4.900 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.579 4.807 -7.801 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.370 3.331 -6.880 1.00 0.00 H new ATOM 0 HG SER A 64 -5.216 2.481 -7.748 1.00 0.00 H new