USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=16 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 24 THR OG1 : rot 75:sc= 1.25 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.309 K(o=1.6,f=-8.1!) USER MOD Single : A 10 TYR OH : rot -175:sc= 1.2 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0927 USER MOD Single : A 16 HIS : no HD1:sc= -9.47! C(o=-9.5!,f=-10!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0259) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.974 F(o=-3.2!,f=-0.97) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -2.1! C(o=-2.1!,f=-4!) USER MOD Single : A 41 THR OG1 : rot -74:sc= 0.78 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0144) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 47:sc= 0.245 USER MOD Single : A 50 ASN :FLIP amide:sc= -4.31! C(o=-10!,f=-4.3!) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00379) USER MOD Single : A 53 GLN :FLIP amide:sc= -1.74 F(o=-8.6!,f=-1.7) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0697 USER MOD Single : A 57 LYS NZ :NH3+ -154:sc= 1.24 (180deg=0.523) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.534 -2.850 3.792 1.00 0.00 N ATOM 71 CA CYS A 6 8.524 -3.606 3.097 1.00 0.00 C ATOM 72 C CYS A 6 7.936 -4.655 4.044 1.00 0.00 C ATOM 73 O CYS A 6 8.067 -4.537 5.262 1.00 0.00 O ATOM 74 CB CYS A 6 9.202 -4.276 1.914 1.00 0.00 C ATOM 75 SG CYS A 6 10.717 -5.173 2.389 1.00 0.00 S ATOM 0 HA CYS A 6 7.711 -2.966 2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.505 -4.971 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.450 -3.522 1.167 1.00 0.00 H new ATOM 80 N CYS A 7 7.304 -5.680 3.488 1.00 0.00 N ATOM 81 CA CYS A 7 6.957 -6.864 4.264 1.00 0.00 C ATOM 82 C CYS A 7 7.887 -7.999 3.883 1.00 0.00 C ATOM 83 O CYS A 7 7.968 -8.363 2.711 1.00 0.00 O ATOM 84 CB CYS A 7 5.512 -7.308 4.019 1.00 0.00 C ATOM 85 SG CYS A 7 4.238 -6.186 4.670 1.00 0.00 S ATOM 0 H CYS A 7 7.022 -5.716 2.508 1.00 0.00 H new ATOM 0 HA CYS A 7 7.060 -6.611 5.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.360 -7.421 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.370 -8.292 4.466 1.00 0.00 H new ATOM 90 N LEU A 8 8.595 -8.555 4.858 1.00 0.00 N ATOM 91 CA LEU A 8 9.471 -9.687 4.594 1.00 0.00 C ATOM 92 C LEU A 8 8.633 -10.905 4.228 1.00 0.00 C ATOM 93 O LEU A 8 9.081 -11.798 3.507 1.00 0.00 O ATOM 94 CB LEU A 8 10.348 -9.988 5.812 1.00 0.00 C ATOM 95 CG LEU A 8 11.309 -8.864 6.212 1.00 0.00 C ATOM 96 CD1 LEU A 8 12.110 -9.264 7.440 1.00 0.00 C ATOM 97 CD2 LEU A 8 12.241 -8.513 5.059 1.00 0.00 C ATOM 0 H LEU A 8 8.580 -8.244 5.829 1.00 0.00 H new ATOM 0 HA LEU A 8 10.127 -9.439 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.701 -10.211 6.660 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.929 -10.887 5.609 1.00 0.00 H new ATOM 0 HG LEU A 8 10.719 -7.980 6.454 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.788 -8.455 7.712 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.431 -9.462 8.269 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.687 -10.163 7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.914 -7.713 5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.824 -9.391 4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.652 -8.183 4.203 1.00 0.00 H new ATOM 109 N GLY A 9 7.405 -10.919 4.725 1.00 0.00 N ATOM 110 CA GLY A 9 6.468 -11.960 4.380 1.00 0.00 C ATOM 111 C GLY A 9 5.152 -11.380 3.921 1.00 0.00 C ATOM 112 O GLY A 9 4.643 -10.434 4.523 1.00 0.00 O ATOM 0 H GLY A 9 7.041 -10.217 5.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.888 -12.584 3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.303 -12.605 5.243 1.00 0.00 H new ATOM 116 N TYR A 10 4.620 -11.923 2.845 1.00 0.00 N ATOM 117 CA TYR A 10 3.353 -11.467 2.302 1.00 0.00 C ATOM 118 C TYR A 10 2.236 -12.424 2.729 1.00 0.00 C ATOM 119 O TYR A 10 2.382 -13.164 3.702 1.00 0.00 O ATOM 120 CB TYR A 10 3.421 -11.412 0.775 1.00 0.00 C ATOM 121 CG TYR A 10 4.438 -10.451 0.183 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.801 -10.651 0.365 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.037 -9.365 -0.599 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.730 -9.803 -0.200 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.965 -8.522 -1.173 1.00 0.00 C ATOM 126 CZ TYR A 10 6.309 -8.744 -0.972 1.00 0.00 C ATOM 127 OH TYR A 10 7.235 -7.909 -1.553 1.00 0.00 O ATOM 0 H TYR A 10 5.049 -12.688 2.324 1.00 0.00 H new ATOM 0 HA TYR A 10 3.145 -10.468 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.641 -12.414 0.406 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.435 -11.142 0.398 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.139 -11.486 0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.984 -9.183 -0.756 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.785 -9.969 -0.037 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.638 -7.690 -1.779 1.00 0.00 H new ATOM 0 HH TYR A 10 6.773 -7.168 -1.999 1.00 0.00 H new ATOM 137 N THR A 11 1.123 -12.394 2.008 1.00 0.00 N ATOM 138 CA THR A 11 0.024 -13.307 2.266 1.00 0.00 C ATOM 139 C THR A 11 -0.406 -14.000 0.966 1.00 0.00 C ATOM 140 O THR A 11 -0.139 -13.500 -0.124 1.00 0.00 O ATOM 141 CB THR A 11 -1.176 -12.561 2.890 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.067 -13.495 3.505 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.930 -11.742 1.842 1.00 0.00 C ATOM 0 H THR A 11 0.960 -11.745 1.239 1.00 0.00 H new ATOM 0 HA THR A 11 0.367 -14.061 2.975 1.00 0.00 H new ATOM 0 HB THR A 11 -0.788 -11.875 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.824 -13.014 3.900 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.768 -11.230 2.314 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.257 -11.006 1.402 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.303 -12.405 1.062 1.00 0.00 H new ATOM 151 N ASP A 12 -1.069 -15.143 1.086 1.00 0.00 N ATOM 152 CA ASP A 12 -1.563 -15.877 -0.079 1.00 0.00 C ATOM 153 C ASP A 12 -3.078 -15.985 -0.024 1.00 0.00 C ATOM 154 O ASP A 12 -3.626 -17.061 0.215 1.00 0.00 O ATOM 155 CB ASP A 12 -0.948 -17.281 -0.156 1.00 0.00 C ATOM 156 CG ASP A 12 0.351 -17.311 -0.930 1.00 0.00 C ATOM 157 OD1 ASP A 12 0.295 -17.373 -2.179 1.00 0.00 O ATOM 158 OD2 ASP A 12 1.427 -17.287 -0.297 1.00 0.00 O ATOM 0 H ASP A 12 -1.279 -15.586 1.981 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.268 -15.325 -0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.772 -17.651 0.854 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.661 -17.959 -0.625 1.00 0.00 H new ATOM 163 N ARG A 13 -3.756 -14.859 -0.203 1.00 0.00 N ATOM 164 CA ARG A 13 -5.212 -14.828 -0.112 1.00 0.00 C ATOM 165 C ARG A 13 -5.841 -14.113 -1.287 1.00 0.00 C ATOM 166 O ARG A 13 -5.156 -13.565 -2.142 1.00 0.00 O ATOM 167 CB ARG A 13 -5.676 -14.100 1.150 1.00 0.00 C ATOM 168 CG ARG A 13 -5.158 -14.691 2.455 1.00 0.00 C ATOM 169 CD ARG A 13 -5.463 -16.176 2.570 1.00 0.00 C ATOM 170 NE ARG A 13 -6.887 -16.470 2.405 1.00 0.00 N ATOM 171 CZ ARG A 13 -7.587 -17.243 3.232 1.00 0.00 C ATOM 172 NH1 ARG A 13 -7.003 -17.791 4.294 1.00 0.00 N ATOM 173 NH2 ARG A 13 -8.877 -17.463 2.996 1.00 0.00 N ATOM 0 H ARG A 13 -3.325 -13.958 -0.411 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.525 -15.872 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.360 -13.059 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.766 -14.102 1.174 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.081 -14.536 2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.608 -14.163 3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.893 -16.720 1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.131 -16.538 3.543 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.372 -16.058 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.014 -17.620 4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.544 -18.383 4.925 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.326 -17.040 2.184 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.417 -18.055 3.627 1.00 0.00 H new ATOM 187 N ILE A 14 -7.162 -14.134 -1.292 1.00 0.00 N ATOM 188 CA ILE A 14 -7.969 -13.255 -2.111 1.00 0.00 C ATOM 189 C ILE A 14 -8.857 -12.425 -1.181 1.00 0.00 C ATOM 190 O ILE A 14 -9.946 -12.855 -0.792 1.00 0.00 O ATOM 191 CB ILE A 14 -8.856 -14.049 -3.104 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.016 -14.705 -4.203 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.922 -13.154 -3.728 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.796 -13.815 -5.407 1.00 0.00 C ATOM 0 H ILE A 14 -7.710 -14.774 -0.717 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.311 -12.617 -2.701 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.351 -14.835 -2.534 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.048 -14.989 -3.789 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.507 -15.624 -4.525 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.528 -13.739 -4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.559 -12.745 -2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.442 -12.338 -4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.193 -14.344 -6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.759 -13.552 -5.846 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.278 -12.907 -5.099 1.00 0.00 H new ATOM 206 N LEU A 15 -8.359 -11.273 -0.760 1.00 0.00 N ATOM 207 CA LEU A 15 -9.156 -10.368 0.061 1.00 0.00 C ATOM 208 C LEU A 15 -9.867 -9.383 -0.841 1.00 0.00 C ATOM 209 O LEU A 15 -9.532 -9.254 -2.010 1.00 0.00 O ATOM 210 CB LEU A 15 -8.312 -9.604 1.096 1.00 0.00 C ATOM 211 CG LEU A 15 -7.619 -10.448 2.171 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.513 -11.594 2.625 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.273 -10.950 1.677 1.00 0.00 C ATOM 0 H LEU A 15 -7.417 -10.943 -0.969 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.872 -10.972 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.549 -9.038 0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.957 -8.880 1.594 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.436 -9.814 3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.998 -12.177 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.438 -11.192 3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.744 -12.234 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.799 -11.547 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.418 -11.563 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.635 -10.101 1.432 1.00 0.00 H new ATOM 225 N HIS A 16 -10.876 -8.719 -0.327 1.00 0.00 N ATOM 226 CA HIS A 16 -11.647 -7.797 -1.146 1.00 0.00 C ATOM 227 C HIS A 16 -11.807 -6.473 -0.435 1.00 0.00 C ATOM 228 O HIS A 16 -11.401 -6.338 0.720 1.00 0.00 O ATOM 229 CB HIS A 16 -13.040 -8.358 -1.430 1.00 0.00 C ATOM 230 CG HIS A 16 -13.073 -9.709 -2.047 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.235 -10.413 -2.174 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.094 -10.507 -2.531 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.982 -11.581 -2.690 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.690 -11.671 -2.931 1.00 0.00 N ATOM 0 H HIS A 16 -11.184 -8.794 0.642 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.108 -7.659 -2.083 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.597 -8.392 -0.493 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.564 -7.665 -2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.042 -10.270 -2.590 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.713 -12.351 -2.888 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.215 -12.473 -3.346 1.00 0.00 H new ATOM 243 N PRO A 17 -12.436 -5.485 -1.097 1.00 0.00 N ATOM 244 CA PRO A 17 -12.883 -4.274 -0.419 1.00 0.00 C ATOM 245 C PRO A 17 -13.853 -4.649 0.700 1.00 0.00 C ATOM 246 O PRO A 17 -14.053 -3.906 1.658 1.00 0.00 O ATOM 247 CB PRO A 17 -13.584 -3.463 -1.516 1.00 0.00 C ATOM 248 CG PRO A 17 -13.831 -4.423 -2.631 1.00 0.00 C ATOM 249 CD PRO A 17 -12.754 -5.464 -2.540 1.00 0.00 C ATOM 0 HA PRO A 17 -12.073 -3.710 0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.519 -3.037 -1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.962 -2.631 -1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.818 -4.877 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.800 -3.915 -3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.101 -6.436 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.884 -5.199 -3.142 1.00 0.00 H new ATOM 257 N LYS A 18 -14.424 -5.851 0.549 1.00 0.00 N ATOM 258 CA LYS A 18 -15.251 -6.506 1.561 1.00 0.00 C ATOM 259 C LYS A 18 -14.621 -6.417 2.959 1.00 0.00 C ATOM 260 O LYS A 18 -15.333 -6.332 3.961 1.00 0.00 O ATOM 261 CB LYS A 18 -15.443 -7.990 1.168 1.00 0.00 C ATOM 262 CG LYS A 18 -16.482 -8.224 0.084 1.00 0.00 C ATOM 263 CD LYS A 18 -16.553 -9.686 -0.322 1.00 0.00 C ATOM 264 CE LYS A 18 -17.034 -10.585 0.807 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.465 -10.353 1.130 1.00 0.00 N ATOM 0 H LYS A 18 -14.319 -6.405 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.213 -5.994 1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.487 -8.390 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.729 -8.554 2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.459 -7.898 0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -16.241 -7.616 -0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.224 -9.790 -1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -15.567 -10.016 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.890 -11.628 0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.428 -10.407 1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.785 -11.063 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -18.580 -9.402 1.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.034 -10.431 0.263 1.00 0.00 H new ATOM 279 N PHE A 19 -13.289 -6.430 3.023 1.00 0.00 N ATOM 280 CA PHE A 19 -12.595 -6.469 4.308 1.00 0.00 C ATOM 281 C PHE A 19 -11.611 -5.316 4.471 1.00 0.00 C ATOM 282 O PHE A 19 -11.025 -5.152 5.535 1.00 0.00 O ATOM 283 CB PHE A 19 -11.841 -7.789 4.459 1.00 0.00 C ATOM 284 CG PHE A 19 -12.721 -9.002 4.338 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.577 -9.362 5.368 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.699 -9.779 3.190 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.395 -10.473 5.254 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.511 -10.890 3.072 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.362 -11.238 4.104 1.00 0.00 C ATOM 0 H PHE A 19 -12.675 -6.414 2.208 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.357 -6.376 5.082 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.060 -7.840 3.701 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.345 -7.806 5.429 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.606 -8.769 6.270 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.039 -9.512 2.378 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.058 -10.741 6.063 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.481 -11.487 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.999 -12.105 4.012 1.00 0.00 H new ATOM 299 N ILE A 20 -11.436 -4.519 3.432 1.00 0.00 N ATOM 300 CA ILE A 20 -10.406 -3.477 3.438 1.00 0.00 C ATOM 301 C ILE A 20 -10.996 -2.103 3.746 1.00 0.00 C ATOM 302 O ILE A 20 -11.975 -1.685 3.128 1.00 0.00 O ATOM 303 CB ILE A 20 -9.642 -3.449 2.091 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.705 -4.658 2.000 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.851 -2.156 1.927 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.452 -5.132 0.592 1.00 0.00 C ATOM 0 H ILE A 20 -11.987 -4.567 2.575 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.701 -3.722 4.233 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.373 -3.496 1.284 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.752 -4.402 2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.130 -5.479 2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.327 -2.169 0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.533 -1.306 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.127 -2.067 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.780 -5.990 0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.396 -5.421 0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.997 -4.328 0.014 1.00 0.00 H new ATOM 318 N VAL A 21 -10.402 -1.419 4.724 1.00 0.00 N ATOM 319 CA VAL A 21 -10.827 -0.074 5.100 1.00 0.00 C ATOM 320 C VAL A 21 -9.683 0.932 4.944 1.00 0.00 C ATOM 321 O VAL A 21 -9.897 2.146 4.997 1.00 0.00 O ATOM 322 CB VAL A 21 -11.361 -0.017 6.553 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.668 -0.783 6.666 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.337 -0.563 7.545 1.00 0.00 C ATOM 0 H VAL A 21 -9.621 -1.779 5.272 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.639 0.192 4.423 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.541 1.029 6.802 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -13.031 -0.734 7.693 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.408 -0.341 5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.505 -1.824 6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.744 -0.508 8.555 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.111 -1.601 7.300 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.424 0.030 7.489 1.00 0.00 H new ATOM 334 N GLY A 22 -8.472 0.425 4.739 1.00 0.00 N ATOM 335 CA GLY A 22 -7.311 1.284 4.591 1.00 0.00 C ATOM 336 C GLY A 22 -6.233 0.623 3.761 1.00 0.00 C ATOM 337 O GLY A 22 -6.279 -0.586 3.537 1.00 0.00 O ATOM 0 H GLY A 22 -8.273 -0.573 4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.609 2.222 4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.913 1.532 5.575 1.00 0.00 H new ATOM 341 N PHE A 23 -5.256 1.399 3.311 1.00 0.00 N ATOM 342 CA PHE A 23 -4.215 0.888 2.445 1.00 0.00 C ATOM 343 C PHE A 23 -2.934 1.718 2.551 1.00 0.00 C ATOM 344 O PHE A 23 -2.967 2.947 2.529 1.00 0.00 O ATOM 345 CB PHE A 23 -4.765 0.881 1.041 1.00 0.00 C ATOM 346 CG PHE A 23 -3.736 1.032 0.000 1.00 0.00 C ATOM 347 CD1 PHE A 23 -2.992 -0.048 -0.414 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.522 2.265 -0.562 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.035 0.104 -1.381 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.568 2.426 -1.532 1.00 0.00 C ATOM 351 CZ PHE A 23 -1.825 1.337 -1.938 1.00 0.00 C ATOM 0 H PHE A 23 -5.167 2.390 3.536 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.935 -0.122 2.744 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.302 -0.053 0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.491 1.688 0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.163 -1.020 0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.108 3.112 -0.238 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.449 -0.744 -1.703 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.399 3.397 -1.975 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.071 1.458 -2.702 1.00 0.00 H new ATOM 361 N THR A 24 -1.815 1.023 2.679 1.00 0.00 N ATOM 362 CA THR A 24 -0.499 1.648 2.736 1.00 0.00 C ATOM 363 C THR A 24 0.512 0.786 1.977 1.00 0.00 C ATOM 364 O THR A 24 0.687 -0.385 2.298 1.00 0.00 O ATOM 365 CB THR A 24 -0.022 1.820 4.192 1.00 0.00 C ATOM 366 OG1 THR A 24 -1.014 2.522 4.958 1.00 0.00 O ATOM 367 CG2 THR A 24 1.298 2.577 4.246 1.00 0.00 C ATOM 0 H THR A 24 -1.792 0.006 2.747 1.00 0.00 H new ATOM 0 HA THR A 24 -0.575 2.634 2.278 1.00 0.00 H new ATOM 0 HB THR A 24 0.129 0.828 4.618 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.764 1.921 5.150 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.613 2.685 5.284 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.057 2.025 3.692 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.170 3.564 3.801 1.00 0.00 H new ATOM 375 N ARG A 25 1.158 1.337 0.967 1.00 0.00 N ATOM 376 CA ARG A 25 2.085 0.550 0.164 1.00 0.00 C ATOM 377 C ARG A 25 3.537 0.753 0.597 1.00 0.00 C ATOM 378 O ARG A 25 4.065 1.864 0.544 1.00 0.00 O ATOM 379 CB ARG A 25 1.924 0.883 -1.324 1.00 0.00 C ATOM 380 CG ARG A 25 3.027 0.298 -2.198 1.00 0.00 C ATOM 381 CD ARG A 25 2.958 0.797 -3.638 1.00 0.00 C ATOM 382 NE ARG A 25 2.284 -0.148 -4.530 1.00 0.00 N ATOM 383 CZ ARG A 25 2.802 -0.572 -5.690 1.00 0.00 C ATOM 384 NH1 ARG A 25 3.962 -0.084 -6.122 1.00 0.00 N ATOM 385 NH2 ARG A 25 2.153 -1.460 -6.431 1.00 0.00 N ATOM 0 H ARG A 25 1.063 2.312 0.683 1.00 0.00 H new ATOM 0 HA ARG A 25 1.839 -0.500 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.960 0.510 -1.670 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.909 1.966 -1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.997 0.556 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.954 -0.790 -2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.433 1.752 -3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.968 0.979 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 25 1.369 -0.503 -4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.459 0.615 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.354 -0.409 -7.006 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.253 -1.825 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.554 -1.778 -7.313 1.00 0.00 H new ATOM 399 N GLN A 26 4.174 -0.332 1.021 1.00 0.00 N ATOM 400 CA GLN A 26 5.606 -0.323 1.273 1.00 0.00 C ATOM 401 C GLN A 26 6.341 -0.368 -0.053 1.00 0.00 C ATOM 402 O GLN A 26 6.050 -1.217 -0.891 1.00 0.00 O ATOM 403 CB GLN A 26 6.028 -1.505 2.144 1.00 0.00 C ATOM 404 CG GLN A 26 6.076 -1.175 3.624 1.00 0.00 C ATOM 405 CD GLN A 26 5.040 -1.914 4.440 1.00 0.00 C ATOM 406 OE1 GLN A 26 4.729 -3.137 4.038 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 4.536 -1.401 5.433 1.00 0.00 N flip ATOM 0 H GLN A 26 3.720 -1.228 1.197 1.00 0.00 H new ATOM 0 HA GLN A 26 5.859 0.590 1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.333 -2.330 1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.011 -1.850 1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.068 -1.413 4.009 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.932 -0.102 3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.802 -0.456 5.710 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.850 -1.919 5.982 1.00 0.00 H new ATOM 416 N LEU A 27 7.294 0.532 -0.232 1.00 0.00 N ATOM 417 CA LEU A 27 7.902 0.738 -1.536 1.00 0.00 C ATOM 418 C LEU A 27 9.223 -0.003 -1.687 1.00 0.00 C ATOM 419 O LEU A 27 9.933 -0.241 -0.712 1.00 0.00 O ATOM 420 CB LEU A 27 8.151 2.225 -1.769 1.00 0.00 C ATOM 421 CG LEU A 27 6.912 3.120 -1.703 1.00 0.00 C ATOM 422 CD1 LEU A 27 7.310 4.587 -1.793 1.00 0.00 C ATOM 423 CD2 LEU A 27 5.935 2.768 -2.816 1.00 0.00 C ATOM 0 H LEU A 27 7.663 1.130 0.507 1.00 0.00 H new ATOM 0 HA LEU A 27 7.202 0.343 -2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.870 2.575 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.615 2.349 -2.748 1.00 0.00 H new ATOM 0 HG LEU A 27 6.419 2.951 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.417 5.210 -1.745 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.972 4.836 -0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.827 4.767 -2.736 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.061 3.416 -2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.419 2.907 -3.783 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.624 1.728 -2.712 1.00 0.00 H new ATOM 435 N ALA A 28 9.542 -0.342 -2.932 1.00 0.00 N ATOM 436 CA ALA A 28 10.818 -0.936 -3.278 1.00 0.00 C ATOM 437 C ALA A 28 11.743 0.121 -3.873 1.00 0.00 C ATOM 438 O ALA A 28 12.835 -0.178 -4.340 1.00 0.00 O ATOM 439 CB ALA A 28 10.612 -2.075 -4.266 1.00 0.00 C ATOM 0 H ALA A 28 8.918 -0.210 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 28 11.280 -1.336 -2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.576 -2.515 -4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.973 -2.835 -3.817 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.139 -1.691 -5.170 1.00 0.00 H new ATOM 445 N ASN A 29 11.284 1.363 -3.862 1.00 0.00 N ATOM 446 CA ASN A 29 12.067 2.463 -4.409 1.00 0.00 C ATOM 447 C ASN A 29 12.750 3.226 -3.289 1.00 0.00 C ATOM 448 O ASN A 29 13.975 3.240 -3.193 1.00 0.00 O ATOM 449 CB ASN A 29 11.185 3.401 -5.244 1.00 0.00 C ATOM 450 CG ASN A 29 10.616 2.718 -6.477 1.00 0.00 C ATOM 451 OD1 ASN A 29 11.266 2.650 -7.517 1.00 0.00 O ATOM 452 ND2 ASN A 29 9.385 2.234 -6.381 1.00 0.00 N ATOM 0 H ASN A 29 10.377 1.635 -3.482 1.00 0.00 H new ATOM 0 HA ASN A 29 12.831 2.049 -5.066 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.366 3.770 -4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.770 4.268 -5.550 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.948 1.787 -7.187 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.875 2.308 -5.501 1.00 0.00 H new ATOM 459 N GLU A 30 11.955 3.851 -2.436 1.00 0.00 N ATOM 460 CA GLU A 30 12.485 4.504 -1.253 1.00 0.00 C ATOM 461 C GLU A 30 11.934 3.839 0.003 1.00 0.00 C ATOM 462 O GLU A 30 10.901 4.236 0.544 1.00 0.00 O ATOM 463 CB GLU A 30 12.188 6.009 -1.260 1.00 0.00 C ATOM 464 CG GLU A 30 10.742 6.372 -1.572 1.00 0.00 C ATOM 465 CD GLU A 30 10.453 7.839 -1.334 1.00 0.00 C ATOM 466 OE1 GLU A 30 10.903 8.678 -2.139 1.00 0.00 O ATOM 467 OE2 GLU A 30 9.787 8.162 -0.329 1.00 0.00 O ATOM 0 H GLU A 30 10.943 3.919 -2.541 1.00 0.00 H new ATOM 0 HA GLU A 30 13.569 4.392 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.449 6.421 -0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.835 6.490 -1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.524 6.125 -2.611 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.077 5.768 -0.955 1.00 0.00 H new ATOM 474 N GLY A 31 12.613 2.790 0.429 1.00 0.00 N ATOM 475 CA GLY A 31 12.212 2.067 1.615 1.00 0.00 C ATOM 476 C GLY A 31 12.849 0.702 1.670 1.00 0.00 C ATOM 477 O GLY A 31 13.827 0.483 2.382 1.00 0.00 O ATOM 0 H GLY A 31 13.445 2.422 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.491 2.636 2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.127 1.965 1.631 1.00 0.00 H new ATOM 481 N CYS A 32 12.307 -0.208 0.890 1.00 0.00 N ATOM 482 CA CYS A 32 12.813 -1.564 0.833 1.00 0.00 C ATOM 483 C CYS A 32 13.309 -1.865 -0.579 1.00 0.00 C ATOM 484 O CYS A 32 13.204 -1.019 -1.465 1.00 0.00 O ATOM 485 CB CYS A 32 11.699 -2.535 1.228 1.00 0.00 C ATOM 486 SG CYS A 32 12.180 -4.297 1.288 1.00 0.00 S ATOM 0 H CYS A 32 11.508 -0.032 0.281 1.00 0.00 H new ATOM 0 HA CYS A 32 13.646 -1.679 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.319 -2.246 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.876 -2.424 0.522 1.00 0.00 H new ATOM 491 N ASP A 33 13.871 -3.047 -0.782 1.00 0.00 N ATOM 492 CA ASP A 33 14.211 -3.507 -2.124 1.00 0.00 C ATOM 493 C ASP A 33 13.013 -4.203 -2.736 1.00 0.00 C ATOM 494 O ASP A 33 12.884 -4.302 -3.957 1.00 0.00 O ATOM 495 CB ASP A 33 15.403 -4.470 -2.099 1.00 0.00 C ATOM 496 CG ASP A 33 16.701 -3.800 -1.710 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.931 -3.591 -0.502 1.00 0.00 O ATOM 498 OD2 ASP A 33 17.516 -3.513 -2.611 1.00 0.00 O ATOM 0 H ASP A 33 14.102 -3.705 -0.038 1.00 0.00 H new ATOM 0 HA ASP A 33 14.488 -2.639 -2.722 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.194 -5.278 -1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.516 -4.923 -3.084 1.00 0.00 H new ATOM 503 N ILE A 34 12.140 -4.683 -1.868 1.00 0.00 N ATOM 504 CA ILE A 34 10.904 -5.319 -2.286 1.00 0.00 C ATOM 505 C ILE A 34 9.740 -4.436 -1.842 1.00 0.00 C ATOM 506 O ILE A 34 9.919 -3.556 -1.003 1.00 0.00 O ATOM 507 CB ILE A 34 10.775 -6.751 -1.691 1.00 0.00 C ATOM 508 CG1 ILE A 34 9.991 -6.755 -0.376 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.161 -7.340 -1.455 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.925 -8.115 0.291 1.00 0.00 C ATOM 0 H ILE A 34 12.268 -4.643 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 34 10.897 -5.427 -3.371 1.00 0.00 H new ATOM 0 HB ILE A 34 10.227 -7.358 -2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.449 -6.045 0.312 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.977 -6.404 -0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.064 -8.343 -1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.701 -7.391 -2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.711 -6.709 -0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.354 -8.039 1.216 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.439 -8.825 -0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.934 -8.460 0.515 1.00 0.00 H new ATOM 522 N ASN A 35 8.562 -4.630 -2.398 1.00 0.00 N ATOM 523 CA ASN A 35 7.434 -3.788 -2.022 1.00 0.00 C ATOM 524 C ASN A 35 6.238 -4.645 -1.653 1.00 0.00 C ATOM 525 O ASN A 35 5.984 -5.676 -2.270 1.00 0.00 O ATOM 526 CB ASN A 35 7.092 -2.787 -3.142 1.00 0.00 C ATOM 527 CG ASN A 35 6.357 -3.395 -4.317 1.00 0.00 C ATOM 528 OD1 ASN A 35 5.131 -3.395 -4.349 1.00 0.00 O ATOM 529 ND2 ASN A 35 7.096 -3.898 -5.298 1.00 0.00 N ATOM 0 H ASN A 35 8.358 -5.345 -3.096 1.00 0.00 H new ATOM 0 HA ASN A 35 7.713 -3.205 -1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.484 -1.985 -2.723 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.015 -2.332 -3.502 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.646 -4.305 -6.118 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.114 -3.878 -5.232 1.00 0.00 H new ATOM 536 N ALA A 36 5.547 -4.252 -0.594 1.00 0.00 N ATOM 537 CA ALA A 36 4.363 -4.972 -0.145 1.00 0.00 C ATOM 538 C ALA A 36 3.203 -4.020 0.090 1.00 0.00 C ATOM 539 O ALA A 36 3.394 -2.869 0.479 1.00 0.00 O ATOM 540 CB ALA A 36 4.658 -5.747 1.126 1.00 0.00 C ATOM 0 H ALA A 36 5.785 -3.437 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 36 4.083 -5.673 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.761 -6.278 1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.457 -6.465 0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.969 -5.056 1.910 1.00 0.00 H new ATOM 546 N ILE A 37 2.004 -4.516 -0.136 1.00 0.00 N ATOM 547 CA ILE A 37 0.796 -3.738 0.047 1.00 0.00 C ATOM 548 C ILE A 37 0.197 -3.989 1.425 1.00 0.00 C ATOM 549 O ILE A 37 -0.196 -5.102 1.731 1.00 0.00 O ATOM 550 CB ILE A 37 -0.261 -4.113 -1.009 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.293 -3.941 -2.426 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.509 -3.275 -0.815 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.693 -2.525 -2.753 1.00 0.00 C ATOM 0 H ILE A 37 1.839 -5.472 -0.452 1.00 0.00 H new ATOM 0 HA ILE A 37 1.069 -2.688 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.521 -5.164 -0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.159 -4.591 -2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.459 -4.272 -3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.250 -3.547 -1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.917 -3.455 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.258 -2.219 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.076 -2.481 -3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.175 -1.872 -2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.468 -2.197 -2.060 1.00 0.00 H new ATOM 565 N ILE A 38 0.132 -2.968 2.253 1.00 0.00 N ATOM 566 CA ILE A 38 -0.526 -3.095 3.541 1.00 0.00 C ATOM 567 C ILE A 38 -1.996 -2.732 3.413 1.00 0.00 C ATOM 568 O ILE A 38 -2.362 -1.553 3.392 1.00 0.00 O ATOM 569 CB ILE A 38 0.121 -2.202 4.626 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.566 -2.620 4.874 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.672 -2.271 5.923 1.00 0.00 C ATOM 572 CD1 ILE A 38 1.711 -4.026 5.414 1.00 0.00 C ATOM 0 H ILE A 38 0.523 -2.046 2.062 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.416 -4.134 3.851 1.00 0.00 H new ATOM 0 HB ILE A 38 0.111 -1.173 4.266 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.123 -2.540 3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.021 -1.922 5.577 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.200 -1.636 6.672 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.691 -1.927 5.745 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.694 -3.300 6.282 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.767 -4.251 5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.183 -4.107 6.364 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.287 -4.735 4.702 1.00 0.00 H new ATOM 584 N PHE A 39 -2.833 -3.743 3.292 1.00 0.00 N ATOM 585 CA PHE A 39 -4.269 -3.524 3.305 1.00 0.00 C ATOM 586 C PHE A 39 -4.759 -3.560 4.739 1.00 0.00 C ATOM 587 O PHE A 39 -4.661 -4.584 5.418 1.00 0.00 O ATOM 588 CB PHE A 39 -5.026 -4.558 2.461 1.00 0.00 C ATOM 589 CG PHE A 39 -4.937 -4.336 0.971 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.921 -3.054 0.440 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.881 -5.414 0.102 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.839 -2.858 -0.929 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.800 -5.222 -1.260 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.776 -3.947 -1.775 1.00 0.00 C ATOM 0 H PHE A 39 -2.549 -4.717 3.184 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.467 -2.549 2.860 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.638 -5.550 2.691 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -6.076 -4.550 2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.973 -2.201 1.100 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.901 -6.419 0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.824 -1.857 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.755 -6.073 -1.923 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.708 -3.798 -2.842 1.00 0.00 H new ATOM 604 N HIS A 40 -5.251 -2.428 5.205 1.00 0.00 N ATOM 605 CA HIS A 40 -5.754 -2.314 6.563 1.00 0.00 C ATOM 606 C HIS A 40 -7.172 -2.849 6.586 1.00 0.00 C ATOM 607 O HIS A 40 -8.082 -2.231 6.031 1.00 0.00 O ATOM 608 CB HIS A 40 -5.733 -0.854 7.053 1.00 0.00 C ATOM 609 CG HIS A 40 -4.403 -0.170 6.919 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.722 0.388 7.977 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.647 0.077 5.826 1.00 0.00 C ATOM 612 CE1 HIS A 40 -2.610 0.945 7.534 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.541 0.772 6.233 1.00 0.00 N ATOM 0 H HIS A 40 -5.314 -1.568 4.660 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.114 -2.889 7.232 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.477 -0.286 6.494 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -6.035 -0.831 8.100 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.028 0.373 8.950 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.875 -0.221 4.813 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.878 1.458 8.140 1.00 0.00 H new ATOM 622 N THR A 41 -7.353 -4.011 7.186 1.00 0.00 N ATOM 623 CA THR A 41 -8.645 -4.658 7.184 1.00 0.00 C ATOM 624 C THR A 41 -9.543 -4.105 8.269 1.00 0.00 C ATOM 625 O THR A 41 -9.076 -3.510 9.243 1.00 0.00 O ATOM 626 CB THR A 41 -8.514 -6.185 7.340 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.750 -6.494 8.512 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.854 -6.797 6.112 1.00 0.00 C ATOM 0 H THR A 41 -6.621 -4.523 7.679 1.00 0.00 H new ATOM 0 HA THR A 41 -9.100 -4.448 6.216 1.00 0.00 H new ATOM 0 HB THR A 41 -9.513 -6.608 7.442 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.804 -6.297 8.347 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.771 -7.876 6.243 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.458 -6.584 5.230 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.860 -6.370 5.983 1.00 0.00 H new ATOM 636 N LYS A 42 -10.839 -4.307 8.080 1.00 0.00 N ATOM 637 CA LYS A 42 -11.841 -3.959 9.072 1.00 0.00 C ATOM 638 C LYS A 42 -11.679 -4.865 10.297 1.00 0.00 C ATOM 639 O LYS A 42 -12.380 -4.731 11.297 1.00 0.00 O ATOM 640 CB LYS A 42 -13.234 -4.091 8.440 1.00 0.00 C ATOM 641 CG LYS A 42 -14.387 -3.659 9.336 1.00 0.00 C ATOM 642 CD LYS A 42 -15.696 -3.583 8.560 1.00 0.00 C ATOM 643 CE LYS A 42 -15.999 -4.892 7.848 1.00 0.00 C ATOM 644 NZ LYS A 42 -17.276 -4.833 7.091 1.00 0.00 N ATOM 0 H LYS A 42 -11.225 -4.719 7.230 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.716 -2.928 9.404 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.260 -3.497 7.526 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.388 -5.130 8.149 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.492 -4.363 10.161 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -14.165 -2.686 9.774 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -16.511 -3.342 9.242 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.641 -2.775 7.830 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.184 -5.130 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.048 -5.699 8.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -17.444 -5.746 6.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -18.059 -4.632 7.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -17.221 -4.080 6.375 1.00 0.00 H new ATOM 658 N LYS A 43 -10.731 -5.788 10.202 1.00 0.00 N ATOM 659 CA LYS A 43 -10.377 -6.643 11.317 1.00 0.00 C ATOM 660 C LYS A 43 -9.187 -6.070 12.085 1.00 0.00 C ATOM 661 O LYS A 43 -8.691 -6.692 13.028 1.00 0.00 O ATOM 662 CB LYS A 43 -10.052 -8.063 10.838 1.00 0.00 C ATOM 663 CG LYS A 43 -11.267 -8.963 10.674 1.00 0.00 C ATOM 664 CD LYS A 43 -10.856 -10.356 10.223 1.00 0.00 C ATOM 665 CE LYS A 43 -11.959 -11.383 10.448 1.00 0.00 C ATOM 666 NZ LYS A 43 -13.210 -11.047 9.713 1.00 0.00 N ATOM 0 H LYS A 43 -10.191 -5.961 9.354 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.237 -6.688 11.985 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.529 -8.001 9.884 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.366 -8.525 11.548 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.807 -9.027 11.619 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.951 -8.528 9.945 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.595 -10.331 9.165 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.961 -10.662 10.765 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.607 -12.365 10.130 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.175 -11.452 11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.899 -11.817 9.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.609 -10.165 10.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.997 -10.924 8.703 1.00 0.00 H new ATOM 680 N LYS A 44 -8.740 -4.880 11.663 1.00 0.00 N ATOM 681 CA LYS A 44 -7.592 -4.187 12.263 1.00 0.00 C ATOM 682 C LYS A 44 -6.284 -4.902 11.936 1.00 0.00 C ATOM 683 O LYS A 44 -5.239 -4.603 12.509 1.00 0.00 O ATOM 684 CB LYS A 44 -7.747 -4.054 13.783 1.00 0.00 C ATOM 685 CG LYS A 44 -8.959 -3.245 14.215 1.00 0.00 C ATOM 686 CD LYS A 44 -9.054 -3.165 15.730 1.00 0.00 C ATOM 687 CE LYS A 44 -7.861 -2.436 16.322 1.00 0.00 C ATOM 688 NZ LYS A 44 -7.882 -2.445 17.808 1.00 0.00 N ATOM 0 H LYS A 44 -9.167 -4.368 10.891 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.562 -3.187 11.831 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.815 -5.051 14.219 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.849 -3.588 14.190 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.896 -2.240 13.798 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.865 -3.700 13.815 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.973 -2.651 16.012 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.111 -4.171 16.146 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.941 -2.902 15.970 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.853 -1.406 15.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.050 -1.937 18.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.747 -1.977 18.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.863 -3.427 18.150 1.00 0.00 H new ATOM 702 N LEU A 45 -6.348 -5.839 11.002 1.00 0.00 N ATOM 703 CA LEU A 45 -5.176 -6.596 10.604 1.00 0.00 C ATOM 704 C LEU A 45 -4.502 -5.929 9.415 1.00 0.00 C ATOM 705 O LEU A 45 -5.146 -5.650 8.400 1.00 0.00 O ATOM 706 CB LEU A 45 -5.563 -8.034 10.244 1.00 0.00 C ATOM 707 CG LEU A 45 -6.251 -8.829 11.356 1.00 0.00 C ATOM 708 CD1 LEU A 45 -6.636 -10.214 10.864 1.00 0.00 C ATOM 709 CD2 LEU A 45 -5.346 -8.933 12.571 1.00 0.00 C ATOM 0 H LEU A 45 -7.202 -6.092 10.506 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.479 -6.621 11.442 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.224 -8.008 9.378 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.663 -8.569 9.942 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.160 -8.301 11.643 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.124 -10.764 11.669 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.320 -10.123 10.020 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.741 -10.750 10.549 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.850 -9.501 13.353 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.421 -9.439 12.294 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.116 -7.933 12.940 1.00 0.00 H new ATOM 721 N SER A 46 -3.219 -5.648 9.554 1.00 0.00 N ATOM 722 CA SER A 46 -2.437 -5.093 8.466 1.00 0.00 C ATOM 723 C SER A 46 -1.904 -6.223 7.591 1.00 0.00 C ATOM 724 O SER A 46 -0.860 -6.812 7.882 1.00 0.00 O ATOM 725 CB SER A 46 -1.294 -4.241 9.022 1.00 0.00 C ATOM 726 OG SER A 46 -0.585 -4.939 10.035 1.00 0.00 O ATOM 0 H SER A 46 -2.694 -5.797 10.416 1.00 0.00 H new ATOM 0 HA SER A 46 -3.069 -4.450 7.853 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.612 -3.971 8.216 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.693 -3.311 9.427 1.00 0.00 H new ATOM 0 HG SER A 46 -0.389 -5.849 9.729 1.00 0.00 H new ATOM 732 N VAL A 47 -2.642 -6.543 6.538 1.00 0.00 N ATOM 733 CA VAL A 47 -2.317 -7.681 5.691 1.00 0.00 C ATOM 734 C VAL A 47 -1.307 -7.285 4.622 1.00 0.00 C ATOM 735 O VAL A 47 -1.492 -6.278 3.937 1.00 0.00 O ATOM 736 CB VAL A 47 -3.592 -8.248 5.019 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.268 -9.456 4.152 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.631 -8.605 6.071 1.00 0.00 C ATOM 0 H VAL A 47 -3.474 -6.028 6.249 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.879 -8.453 6.324 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.004 -7.475 4.370 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.183 -9.831 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.564 -9.166 3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.824 -10.238 4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.521 -9.002 5.583 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.222 -9.356 6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.896 -7.713 6.638 1.00 0.00 H new ATOM 748 N CYS A 48 -0.244 -8.075 4.474 1.00 0.00 N ATOM 749 CA CYS A 48 0.770 -7.781 3.478 1.00 0.00 C ATOM 750 C CYS A 48 0.363 -8.384 2.148 1.00 0.00 C ATOM 751 O CYS A 48 0.735 -9.505 1.798 1.00 0.00 O ATOM 752 CB CYS A 48 2.156 -8.277 3.898 1.00 0.00 C ATOM 753 SG CYS A 48 2.817 -7.452 5.387 1.00 0.00 S ATOM 0 H CYS A 48 -0.069 -8.914 5.028 1.00 0.00 H new ATOM 0 HA CYS A 48 0.842 -6.698 3.380 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.107 -9.350 4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.851 -8.126 3.072 1.00 0.00 H new ATOM 758 N ALA A 49 -0.444 -7.630 1.437 1.00 0.00 N ATOM 759 CA ALA A 49 -0.932 -8.017 0.143 1.00 0.00 C ATOM 760 C ALA A 49 0.207 -7.994 -0.858 1.00 0.00 C ATOM 761 O ALA A 49 1.094 -7.144 -0.782 1.00 0.00 O ATOM 762 CB ALA A 49 -2.043 -7.068 -0.268 1.00 0.00 C ATOM 0 H ALA A 49 -0.781 -6.720 1.750 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.332 -9.030 0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.421 -7.353 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.852 -7.118 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.655 -6.050 -0.310 1.00 0.00 H new ATOM 768 N ASN A 50 0.203 -8.938 -1.779 1.00 0.00 N ATOM 769 CA ASN A 50 1.268 -9.025 -2.762 1.00 0.00 C ATOM 770 C ASN A 50 0.923 -8.165 -3.955 1.00 0.00 C ATOM 771 O ASN A 50 -0.124 -8.348 -4.571 1.00 0.00 O ATOM 772 CB ASN A 50 1.490 -10.457 -3.262 1.00 0.00 C ATOM 773 CG ASN A 50 1.743 -11.497 -2.188 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.141 -11.343 -1.021 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.480 -12.456 -2.417 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.520 -9.652 -1.868 1.00 0.00 H new ATOM 0 HA ASN A 50 2.180 -8.685 -2.272 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.615 -10.761 -3.837 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.338 -10.456 -3.947 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.930 -12.547 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.640 -13.160 -1.696 1.00 0.00 H new ATOM 782 N PRO A 51 1.788 -7.210 -4.288 1.00 0.00 N ATOM 783 CA PRO A 51 1.665 -6.417 -5.515 1.00 0.00 C ATOM 784 C PRO A 51 1.643 -7.289 -6.777 1.00 0.00 C ATOM 785 O PRO A 51 1.387 -6.814 -7.887 1.00 0.00 O ATOM 786 CB PRO A 51 2.914 -5.525 -5.505 1.00 0.00 C ATOM 787 CG PRO A 51 3.810 -6.079 -4.441 1.00 0.00 C ATOM 788 CD PRO A 51 2.922 -6.774 -3.461 1.00 0.00 C ATOM 0 HA PRO A 51 0.730 -5.858 -5.537 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.409 -5.536 -6.476 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.651 -4.489 -5.293 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.536 -6.772 -4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.375 -5.283 -3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.425 -7.618 -2.990 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.604 -6.106 -2.661 1.00 0.00 H new ATOM 796 N LYS A 52 1.906 -8.575 -6.581 1.00 0.00 N ATOM 797 CA LYS A 52 1.961 -9.558 -7.654 1.00 0.00 C ATOM 798 C LYS A 52 0.556 -9.954 -8.105 1.00 0.00 C ATOM 799 O LYS A 52 0.312 -10.211 -9.281 1.00 0.00 O ATOM 800 CB LYS A 52 2.681 -10.810 -7.144 1.00 0.00 C ATOM 801 CG LYS A 52 4.058 -10.541 -6.555 1.00 0.00 C ATOM 802 CD LYS A 52 4.545 -11.738 -5.749 1.00 0.00 C ATOM 803 CE LYS A 52 5.890 -11.483 -5.086 1.00 0.00 C ATOM 804 NZ LYS A 52 6.991 -11.396 -6.078 1.00 0.00 N ATOM 0 H LYS A 52 2.090 -8.969 -5.658 1.00 0.00 H new ATOM 0 HA LYS A 52 2.492 -9.120 -8.499 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.061 -11.289 -6.386 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.782 -11.518 -7.967 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.765 -10.324 -7.356 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.019 -9.658 -5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.807 -11.982 -4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.625 -12.605 -6.404 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.843 -10.556 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.103 -12.284 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.892 -11.239 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.043 -12.283 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.810 -10.605 -6.729 1.00 0.00 H new ATOM 818 N GLN A 53 -0.361 -9.988 -7.152 1.00 0.00 N ATOM 819 CA GLN A 53 -1.689 -10.549 -7.373 1.00 0.00 C ATOM 820 C GLN A 53 -2.623 -9.504 -7.970 1.00 0.00 C ATOM 821 O GLN A 53 -2.594 -8.341 -7.574 1.00 0.00 O ATOM 822 CB GLN A 53 -2.245 -11.054 -6.043 1.00 0.00 C ATOM 823 CG GLN A 53 -1.175 -11.180 -4.972 1.00 0.00 C ATOM 824 CD GLN A 53 -1.717 -11.542 -3.615 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.016 -10.532 -2.820 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -1.863 -12.710 -3.278 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.210 -9.631 -6.209 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.615 -11.377 -8.078 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.022 -10.373 -5.696 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.717 -12.025 -6.196 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.453 -11.937 -5.279 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.635 -10.236 -4.898 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.619 -13.461 -3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.228 -12.932 -2.352 1.00 0.00 H new ATOM 835 N THR A 54 -3.461 -9.923 -8.909 1.00 0.00 N ATOM 836 CA THR A 54 -4.345 -8.999 -9.609 1.00 0.00 C ATOM 837 C THR A 54 -5.504 -8.527 -8.740 1.00 0.00 C ATOM 838 O THR A 54 -6.014 -7.427 -8.947 1.00 0.00 O ATOM 839 CB THR A 54 -4.895 -9.616 -10.902 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.059 -11.028 -10.735 1.00 0.00 O ATOM 841 CG2 THR A 54 -3.973 -9.336 -12.077 1.00 0.00 C ATOM 0 H THR A 54 -3.548 -10.896 -9.204 1.00 0.00 H new ATOM 0 HA THR A 54 -3.733 -8.132 -9.857 1.00 0.00 H new ATOM 0 HB THR A 54 -5.863 -9.161 -11.114 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.412 -11.416 -11.563 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.387 -9.785 -12.980 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.879 -8.259 -12.217 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.990 -9.763 -11.878 1.00 0.00 H new ATOM 849 N TRP A 55 -5.922 -9.341 -7.770 1.00 0.00 N ATOM 850 CA TRP A 55 -6.946 -8.900 -6.826 1.00 0.00 C ATOM 851 C TRP A 55 -6.412 -7.717 -6.043 1.00 0.00 C ATOM 852 O TRP A 55 -7.149 -6.800 -5.691 1.00 0.00 O ATOM 853 CB TRP A 55 -7.407 -10.027 -5.902 1.00 0.00 C ATOM 854 CG TRP A 55 -6.412 -10.415 -4.875 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.469 -11.356 -4.968 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.288 -9.865 -3.597 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.757 -11.428 -3.818 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.242 -10.512 -2.947 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.960 -8.879 -2.956 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.866 -10.195 -1.653 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.611 -8.562 -1.700 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.566 -9.201 -1.044 1.00 0.00 C ATOM 0 H TRP A 55 -5.576 -10.289 -7.619 1.00 0.00 H new ATOM 0 HA TRP A 55 -7.831 -8.595 -7.385 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.326 -9.720 -5.403 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.649 -10.901 -6.506 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.298 -11.973 -5.838 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.983 -12.067 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.766 -8.355 -3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.059 -10.710 -1.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.158 -7.787 -1.184 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.307 -8.905 -0.038 1.00 0.00 H new ATOM 873 N VAL A 56 -5.108 -7.730 -5.821 1.00 0.00 N ATOM 874 CA VAL A 56 -4.431 -6.616 -5.192 1.00 0.00 C ATOM 875 C VAL A 56 -4.330 -5.445 -6.152 1.00 0.00 C ATOM 876 O VAL A 56 -4.666 -4.324 -5.790 1.00 0.00 O ATOM 877 CB VAL A 56 -3.027 -7.022 -4.704 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.127 -5.817 -4.507 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.145 -7.796 -3.415 1.00 0.00 C ATOM 0 H VAL A 56 -4.496 -8.507 -6.070 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.020 -6.314 -4.326 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.572 -7.648 -5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.147 -6.147 -4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.019 -5.285 -5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.567 -5.152 -3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.151 -8.083 -3.071 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.625 -7.174 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.744 -8.691 -3.582 1.00 0.00 H new ATOM 889 N LYS A 57 -3.875 -5.720 -7.376 1.00 0.00 N ATOM 890 CA LYS A 57 -3.749 -4.690 -8.409 1.00 0.00 C ATOM 891 C LYS A 57 -5.074 -3.957 -8.600 1.00 0.00 C ATOM 892 O LYS A 57 -5.104 -2.747 -8.828 1.00 0.00 O ATOM 893 CB LYS A 57 -3.295 -5.309 -9.739 1.00 0.00 C ATOM 894 CG LYS A 57 -1.950 -6.020 -9.668 1.00 0.00 C ATOM 895 CD LYS A 57 -1.574 -6.610 -11.018 1.00 0.00 C ATOM 896 CE LYS A 57 -0.330 -7.484 -10.941 1.00 0.00 C ATOM 897 NZ LYS A 57 0.893 -6.711 -10.595 1.00 0.00 N ATOM 0 H LYS A 57 -3.587 -6.651 -7.677 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.996 -3.973 -8.082 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.052 -6.019 -10.074 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.239 -4.523 -10.493 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.180 -5.318 -9.347 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.992 -6.812 -8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.407 -7.201 -11.398 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.404 -5.803 -11.730 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.485 -8.264 -10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.181 -7.983 -11.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.731 -7.201 -10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.833 -5.760 -11.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.972 -6.631 -9.561 1.00 0.00 H new ATOM 911 N TYR A 58 -6.168 -4.699 -8.489 1.00 0.00 N ATOM 912 CA TYR A 58 -7.489 -4.124 -8.576 1.00 0.00 C ATOM 913 C TYR A 58 -7.755 -3.196 -7.386 1.00 0.00 C ATOM 914 O TYR A 58 -8.040 -2.010 -7.565 1.00 0.00 O ATOM 915 CB TYR A 58 -8.546 -5.233 -8.633 1.00 0.00 C ATOM 916 CG TYR A 58 -9.944 -4.749 -8.332 1.00 0.00 C ATOM 917 CD1 TYR A 58 -10.494 -3.671 -9.016 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.703 -5.360 -7.347 1.00 0.00 C ATOM 919 CE1 TYR A 58 -11.763 -3.221 -8.722 1.00 0.00 C ATOM 920 CE2 TYR A 58 -11.972 -4.918 -7.050 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.501 -3.849 -7.738 1.00 0.00 C ATOM 922 OH TYR A 58 -13.769 -3.406 -7.440 1.00 0.00 O ATOM 0 H TYR A 58 -6.158 -5.708 -8.337 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.549 -3.534 -9.490 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -8.533 -5.686 -9.624 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.280 -6.015 -7.922 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.920 -3.180 -9.788 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.292 -6.197 -6.803 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.179 -2.381 -9.259 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.551 -5.408 -6.281 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.149 -3.958 -6.725 1.00 0.00 H new ATOM 932 N ILE A 59 -7.640 -3.739 -6.177 1.00 0.00 N ATOM 933 CA ILE A 59 -7.961 -2.988 -4.971 1.00 0.00 C ATOM 934 C ILE A 59 -7.039 -1.778 -4.811 1.00 0.00 C ATOM 935 O ILE A 59 -7.500 -0.682 -4.496 1.00 0.00 O ATOM 936 CB ILE A 59 -7.889 -3.872 -3.707 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.857 -5.047 -3.829 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.229 -3.059 -2.469 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.777 -6.032 -2.686 1.00 0.00 C ATOM 0 H ILE A 59 -7.327 -4.695 -6.008 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.987 -2.638 -5.083 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.872 -4.252 -3.613 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.874 -4.661 -3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.658 -5.573 -4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.173 -3.698 -1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.520 -2.237 -2.367 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.238 -2.658 -2.563 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.495 -6.836 -2.848 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.771 -6.449 -2.635 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.007 -5.523 -1.750 1.00 0.00 H new ATOM 951 N VAL A 60 -5.743 -1.971 -5.057 1.00 0.00 N ATOM 952 CA VAL A 60 -4.772 -0.887 -4.911 1.00 0.00 C ATOM 953 C VAL A 60 -5.052 0.248 -5.899 1.00 0.00 C ATOM 954 O VAL A 60 -4.836 1.415 -5.581 1.00 0.00 O ATOM 955 CB VAL A 60 -3.306 -1.377 -5.064 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.046 -1.948 -6.451 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.323 -0.254 -4.768 1.00 0.00 C ATOM 0 H VAL A 60 -5.344 -2.861 -5.356 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.889 -0.508 -3.896 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.157 -2.175 -4.337 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.010 -2.280 -6.519 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.711 -2.794 -6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.231 -1.179 -7.201 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.304 -0.623 -4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.491 0.569 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.469 0.098 -3.747 1.00 0.00 H new ATOM 967 N ARG A 61 -5.551 -0.084 -7.086 1.00 0.00 N ATOM 968 CA ARG A 61 -5.901 0.941 -8.062 1.00 0.00 C ATOM 969 C ARG A 61 -7.027 1.815 -7.528 1.00 0.00 C ATOM 970 O ARG A 61 -6.987 3.040 -7.651 1.00 0.00 O ATOM 971 CB ARG A 61 -6.302 0.317 -9.401 1.00 0.00 C ATOM 972 CG ARG A 61 -6.679 1.347 -10.454 1.00 0.00 C ATOM 973 CD ARG A 61 -6.836 0.711 -11.823 1.00 0.00 C ATOM 974 NE ARG A 61 -5.591 0.090 -12.274 1.00 0.00 N ATOM 975 CZ ARG A 61 -5.524 -0.917 -13.140 1.00 0.00 C ATOM 976 NH1 ARG A 61 -6.634 -1.400 -13.694 1.00 0.00 N ATOM 977 NH2 ARG A 61 -4.341 -1.420 -13.471 1.00 0.00 N ATOM 0 H ARG A 61 -5.720 -1.042 -7.392 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.021 1.561 -8.230 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.476 -0.288 -9.774 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.145 -0.356 -9.243 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.611 1.835 -10.169 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.913 2.122 -10.497 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.626 -0.039 -11.788 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.147 1.468 -12.543 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.715 0.454 -11.899 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.540 -0.998 -13.455 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.578 -2.172 -14.358 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -3.490 -1.034 -13.062 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -4.283 -2.192 -14.135 1.00 0.00 H new ATOM 991 N LEU A 62 -8.011 1.183 -6.901 1.00 0.00 N ATOM 992 CA LEU A 62 -9.140 1.908 -6.328 1.00 0.00 C ATOM 993 C LEU A 62 -8.782 2.487 -4.957 1.00 0.00 C ATOM 994 O LEU A 62 -9.634 3.056 -4.268 1.00 0.00 O ATOM 995 CB LEU A 62 -10.367 1.003 -6.203 1.00 0.00 C ATOM 996 CG LEU A 62 -11.011 0.578 -7.527 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.313 -0.168 -7.266 1.00 0.00 C ATOM 998 CD2 LEU A 62 -11.254 1.788 -8.422 1.00 0.00 C ATOM 0 H LEU A 62 -8.051 0.171 -6.776 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.378 2.729 -7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.081 0.106 -5.654 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.117 1.518 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 62 -10.325 -0.093 -8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -12.759 -0.464 -8.215 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.110 -1.056 -6.668 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -13.003 0.482 -6.727 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -11.712 1.463 -9.356 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -11.919 2.487 -7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -10.305 2.280 -8.635 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.522 2.334 -4.565 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.042 2.855 -3.292 1.00 0.00 C ATOM 1012 C LEU A 63 -5.950 3.902 -3.497 1.00 0.00 C ATOM 1013 O LEU A 63 -5.616 4.651 -2.579 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.540 1.713 -2.408 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.654 0.843 -1.806 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.071 -0.289 -0.982 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.591 1.691 -0.953 1.00 0.00 C ATOM 0 H LEU A 63 -6.812 1.850 -5.115 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.876 3.344 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.877 1.078 -2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.944 2.132 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.225 0.409 -2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.880 -0.890 -0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.442 -0.914 -1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.471 0.123 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.374 1.059 -0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.027 2.154 -0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.043 2.467 -1.571 1.00 0.00 H new ATOM 1029 N SER A 64 -5.401 3.956 -4.702 1.00 0.00 N ATOM 1030 CA SER A 64 -4.365 4.926 -5.022 1.00 0.00 C ATOM 1031 C SER A 64 -4.921 6.004 -5.954 1.00 0.00 C ATOM 1032 O SER A 64 -5.002 7.176 -5.584 1.00 0.00 O ATOM 1033 CB SER A 64 -3.161 4.224 -5.665 1.00 0.00 C ATOM 1034 OG SER A 64 -2.076 5.116 -5.848 1.00 0.00 O ATOM 0 H SER A 64 -5.656 3.340 -5.474 1.00 0.00 H new ATOM 0 HA SER A 64 -4.033 5.404 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.846 3.391 -5.037 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.455 3.804 -6.627 1.00 0.00 H new ATOM 0 HG SER A 64 -1.325 4.638 -6.258 1.00 0.00 H new