USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot -143:sc= 0.102 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.816 USER MOD Set 2.1: A 16 TYR OH : rot 120:sc= -1.1 USER MOD Set 2.2: A 19 HIS : no HD1:sc= -3.35! C(o=-4.5!,f=-4.5!) USER MOD Single : A 9 MET CE :methyl -174:sc= -5.76! (180deg=-5.93!) USER MOD Single : A 14 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.8) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.25 K(o=-0.25,f=-2.2) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0015 (180deg=-0.188) USER MOD Single : A 37 LYS NZ :NH3+ -122:sc= -0.0501 (180deg=-0.414) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=1.5) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.579 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.008 -3.978 -4.378 1.00 0.00 N ATOM 81 CA MET A 9 4.911 -2.547 -4.641 1.00 0.00 C ATOM 82 C MET A 9 3.608 -2.214 -5.361 1.00 0.00 C ATOM 83 O MET A 9 3.347 -2.711 -6.457 1.00 0.00 O ATOM 84 CB MET A 9 6.103 -2.079 -5.478 1.00 0.00 C ATOM 85 CG MET A 9 7.364 -1.847 -4.662 1.00 0.00 C ATOM 86 SD MET A 9 7.506 -0.149 -4.070 1.00 0.00 S ATOM 87 CE MET A 9 5.809 0.190 -3.607 1.00 0.00 C ATOM 0 HA MET A 9 4.921 -2.025 -3.684 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.310 -2.822 -6.248 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.836 -1.155 -5.990 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.371 -2.527 -3.810 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.235 -2.090 -5.270 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.712 1.237 -3.321 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.153 -0.018 -4.452 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.528 -0.443 -2.765 1.00 0.00 H new ATOM 97 N PHE A 10 2.792 -1.370 -4.738 1.00 0.00 N ATOM 98 CA PHE A 10 1.515 -0.972 -5.318 1.00 0.00 C ATOM 99 C PHE A 10 1.301 0.533 -5.183 1.00 0.00 C ATOM 100 O PHE A 10 1.303 1.075 -4.078 1.00 0.00 O ATOM 101 CB PHE A 10 0.366 -1.724 -4.643 1.00 0.00 C ATOM 102 CG PHE A 10 0.337 -3.190 -4.967 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.292 -4.048 -4.445 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.645 -3.711 -5.793 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.268 -5.397 -4.742 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.675 -5.060 -6.094 1.00 0.00 C ATOM 107 CZ PHE A 10 0.283 -5.904 -5.567 1.00 0.00 C ATOM 0 H PHE A 10 2.993 -0.948 -3.831 1.00 0.00 H new ATOM 0 HA PHE A 10 1.532 -1.225 -6.378 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.446 -1.600 -3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.580 -1.274 -4.946 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.064 -3.657 -3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.397 -3.055 -6.207 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.019 -6.055 -4.329 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.446 -5.453 -6.740 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.262 -6.958 -5.800 1.00 0.00 H new ATOM 117 N VAL A 11 1.119 1.203 -6.317 1.00 0.00 N ATOM 118 CA VAL A 11 0.904 2.645 -6.326 1.00 0.00 C ATOM 119 C VAL A 11 -0.580 2.980 -6.227 1.00 0.00 C ATOM 120 O VAL A 11 -1.436 2.119 -6.428 1.00 0.00 O ATOM 121 CB VAL A 11 1.481 3.290 -7.600 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.615 4.795 -7.423 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.822 2.665 -7.953 1.00 0.00 C ATOM 0 H VAL A 11 1.116 0.770 -7.241 1.00 0.00 H new ATOM 0 HA VAL A 11 1.423 3.048 -5.456 1.00 0.00 H new ATOM 0 HB VAL A 11 0.792 3.105 -8.424 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.024 5.233 -8.333 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.634 5.226 -7.222 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.282 5.005 -6.587 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.215 3.133 -8.856 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.522 2.817 -7.131 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.691 1.597 -8.125 1.00 0.00 H new ATOM 133 N ALA A 12 -0.878 4.238 -5.917 1.00 0.00 N ATOM 134 CA ALA A 12 -2.259 4.688 -5.794 1.00 0.00 C ATOM 135 C ALA A 12 -2.766 5.269 -7.109 1.00 0.00 C ATOM 136 O ALA A 12 -3.854 4.925 -7.573 1.00 0.00 O ATOM 137 CB ALA A 12 -2.381 5.715 -4.678 1.00 0.00 C ATOM 0 H ALA A 12 -0.181 4.963 -5.747 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.877 3.824 -5.547 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.417 6.043 -4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.067 5.267 -3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.746 6.572 -4.901 1.00 0.00 H new ATOM 143 N LEU A 13 -1.972 6.151 -7.706 1.00 0.00 N ATOM 144 CA LEU A 13 -2.341 6.781 -8.969 1.00 0.00 C ATOM 145 C LEU A 13 -3.564 7.676 -8.794 1.00 0.00 C ATOM 146 O LEU A 13 -4.306 7.924 -9.745 1.00 0.00 O ATOM 147 CB LEU A 13 -2.622 5.716 -10.030 1.00 0.00 C ATOM 148 CG LEU A 13 -1.510 4.694 -10.266 1.00 0.00 C ATOM 149 CD1 LEU A 13 -0.173 5.394 -10.459 1.00 0.00 C ATOM 150 CD2 LEU A 13 -1.435 3.709 -9.107 1.00 0.00 C ATOM 0 H LEU A 13 -1.069 6.446 -7.336 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.505 7.399 -9.296 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.527 5.179 -9.746 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.832 6.219 -10.974 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.741 4.139 -11.175 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.606 4.650 -10.626 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.231 6.058 -11.321 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.065 5.976 -9.568 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.638 2.989 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.228 4.249 -8.183 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.385 3.183 -9.015 1.00 0.00 H new ATOM 162 N HIS A 14 -3.768 8.159 -7.572 1.00 0.00 N ATOM 163 CA HIS A 14 -4.900 9.029 -7.273 1.00 0.00 C ATOM 164 C HIS A 14 -4.758 9.647 -5.885 1.00 0.00 C ATOM 165 O HIS A 14 -3.891 9.253 -5.104 1.00 0.00 O ATOM 166 CB HIS A 14 -6.210 8.247 -7.365 1.00 0.00 C ATOM 167 CG HIS A 14 -6.807 8.237 -8.739 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.088 9.388 -9.445 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.175 7.208 -9.537 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.605 9.067 -10.617 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.668 7.750 -10.699 1.00 0.00 N ATOM 0 H HIS A 14 -3.164 7.963 -6.774 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.914 9.832 -8.009 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.033 7.219 -7.047 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.930 8.677 -6.668 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.096 6.156 -9.304 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.922 9.763 -11.379 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.025 7.222 -11.495 1.00 0.00 H new ATOM 180 N THR A 15 -5.616 10.617 -5.585 1.00 0.00 N ATOM 181 CA THR A 15 -5.585 11.291 -4.292 1.00 0.00 C ATOM 182 C THR A 15 -6.851 11.004 -3.493 1.00 0.00 C ATOM 183 O THR A 15 -7.895 11.615 -3.725 1.00 0.00 O ATOM 184 CB THR A 15 -5.429 12.814 -4.456 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.301 13.104 -5.289 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.255 13.489 -3.104 1.00 0.00 C ATOM 0 H THR A 15 -6.341 10.954 -6.219 1.00 0.00 H new ATOM 0 HA THR A 15 -4.722 10.901 -3.753 1.00 0.00 H new ATOM 0 HB THR A 15 -6.334 13.202 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.210 14.075 -5.390 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.147 14.564 -3.245 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.129 13.291 -2.483 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.365 13.096 -2.613 1.00 0.00 H new ATOM 194 N TYR A 16 -6.752 10.072 -2.552 1.00 0.00 N ATOM 195 CA TYR A 16 -7.891 9.704 -1.719 1.00 0.00 C ATOM 196 C TYR A 16 -7.712 10.217 -0.293 1.00 0.00 C ATOM 197 O TYR A 16 -6.812 9.783 0.426 1.00 0.00 O ATOM 198 CB TYR A 16 -8.071 8.185 -1.707 1.00 0.00 C ATOM 199 CG TYR A 16 -9.235 7.719 -0.862 1.00 0.00 C ATOM 200 CD1 TYR A 16 -10.524 7.684 -1.379 1.00 0.00 C ATOM 201 CD2 TYR A 16 -9.046 7.315 0.454 1.00 0.00 C ATOM 202 CE1 TYR A 16 -11.591 7.260 -0.611 1.00 0.00 C ATOM 203 CE2 TYR A 16 -10.106 6.888 1.229 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.377 6.863 0.693 1.00 0.00 C ATOM 205 OH TYR A 16 -12.436 6.440 1.463 1.00 0.00 O ATOM 0 H TYR A 16 -5.895 9.558 -2.347 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.783 10.166 -2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.213 7.836 -2.730 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.156 7.722 -1.337 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.695 7.994 -2.399 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.053 7.335 0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.587 7.239 -1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.941 6.575 2.249 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.283 5.515 1.750 1.00 0.00 H new ATOM 215 N SER A 17 -8.576 11.143 0.108 1.00 0.00 N ATOM 216 CA SER A 17 -8.513 11.719 1.447 1.00 0.00 C ATOM 217 C SER A 17 -9.263 10.847 2.449 1.00 0.00 C ATOM 218 O SER A 17 -10.486 10.926 2.563 1.00 0.00 O ATOM 219 CB SER A 17 -9.097 13.133 1.445 1.00 0.00 C ATOM 220 OG SER A 17 -8.537 13.915 0.405 1.00 0.00 O ATOM 0 H SER A 17 -9.328 11.511 -0.474 1.00 0.00 H new ATOM 0 HA SER A 17 -7.466 11.767 1.746 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.179 13.083 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.906 13.610 2.406 1.00 0.00 H new ATOM 0 HG SER A 17 -8.928 14.813 0.424 1.00 0.00 H new ATOM 226 N ALA A 18 -8.521 10.016 3.173 1.00 0.00 N ATOM 227 CA ALA A 18 -9.115 9.131 4.167 1.00 0.00 C ATOM 228 C ALA A 18 -10.303 9.795 4.854 1.00 0.00 C ATOM 229 O ALA A 18 -10.226 10.952 5.270 1.00 0.00 O ATOM 230 CB ALA A 18 -8.072 8.717 5.195 1.00 0.00 C ATOM 0 H ALA A 18 -7.507 9.937 3.090 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.477 8.240 3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.529 8.056 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.256 8.194 4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.682 9.604 5.695 1.00 0.00 H new ATOM 236 N HIS A 19 -11.402 9.056 4.970 1.00 0.00 N ATOM 237 CA HIS A 19 -12.608 9.575 5.607 1.00 0.00 C ATOM 238 C HIS A 19 -12.862 8.876 6.940 1.00 0.00 C ATOM 239 O HIS A 19 -13.511 9.428 7.827 1.00 0.00 O ATOM 240 CB HIS A 19 -13.815 9.395 4.686 1.00 0.00 C ATOM 241 CG HIS A 19 -13.583 9.892 3.292 1.00 0.00 C ATOM 242 ND1 HIS A 19 -12.997 11.109 3.015 1.00 0.00 N ATOM 243 CD2 HIS A 19 -13.861 9.328 2.093 1.00 0.00 C ATOM 244 CE1 HIS A 19 -12.926 11.273 1.706 1.00 0.00 C ATOM 245 NE2 HIS A 19 -13.444 10.207 1.124 1.00 0.00 N ATOM 0 H HIS A 19 -11.483 8.097 4.632 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.460 10.638 5.796 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -14.078 8.338 4.647 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.669 9.920 5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -14.324 8.366 1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.514 12.133 1.198 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -13.522 10.060 0.118 1.00 0.00 H new ATOM 254 N ARG A 20 -12.345 7.658 7.071 1.00 0.00 N ATOM 255 CA ARG A 20 -12.518 6.884 8.294 1.00 0.00 C ATOM 256 C ARG A 20 -11.171 6.604 8.956 1.00 0.00 C ATOM 257 O ARG A 20 -10.116 6.682 8.327 1.00 0.00 O ATOM 258 CB ARG A 20 -13.233 5.566 7.992 1.00 0.00 C ATOM 259 CG ARG A 20 -14.749 5.673 8.028 1.00 0.00 C ATOM 260 CD ARG A 20 -15.281 5.568 9.448 1.00 0.00 C ATOM 261 NE ARG A 20 -16.740 5.614 9.491 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.437 5.806 10.605 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.811 5.969 11.763 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.763 5.835 10.563 1.00 0.00 N ATOM 0 H ARG A 20 -11.804 7.187 6.346 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.127 7.471 8.982 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.925 5.213 7.008 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.913 4.815 8.714 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -15.058 6.623 7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.185 4.884 7.416 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.934 4.637 9.897 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.875 6.382 10.048 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.252 5.492 8.617 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.792 5.947 11.799 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.349 6.116 12.617 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.248 5.710 9.674 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.297 5.983 11.419 1.00 0.00 H new ATOM 278 N PRO A 21 -11.207 6.271 10.254 1.00 0.00 N ATOM 279 CA PRO A 21 -9.999 5.973 11.029 1.00 0.00 C ATOM 280 C PRO A 21 -9.351 4.659 10.609 1.00 0.00 C ATOM 281 O PRO A 21 -8.356 4.233 11.195 1.00 0.00 O ATOM 282 CB PRO A 21 -10.514 5.880 12.468 1.00 0.00 C ATOM 283 CG PRO A 21 -11.949 5.506 12.333 1.00 0.00 C ATOM 284 CD PRO A 21 -12.430 6.159 11.067 1.00 0.00 C ATOM 0 HA PRO A 21 -9.227 6.729 10.887 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.962 5.133 13.038 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.400 6.829 12.992 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.067 4.424 12.283 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.524 5.850 13.192 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.190 5.557 10.568 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.874 7.135 11.262 1.00 0.00 H new ATOM 292 N GLU A 22 -9.921 4.021 9.591 1.00 0.00 N ATOM 293 CA GLU A 22 -9.397 2.754 9.094 1.00 0.00 C ATOM 294 C GLU A 22 -8.917 2.892 7.653 1.00 0.00 C ATOM 295 O GLU A 22 -8.077 2.120 7.191 1.00 0.00 O ATOM 296 CB GLU A 22 -10.467 1.664 9.185 1.00 0.00 C ATOM 297 CG GLU A 22 -11.644 1.888 8.252 1.00 0.00 C ATOM 298 CD GLU A 22 -12.755 0.877 8.461 1.00 0.00 C ATOM 299 OE1 GLU A 22 -13.332 0.850 9.568 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.047 0.112 7.518 1.00 0.00 O ATOM 0 H GLU A 22 -10.745 4.361 9.095 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.547 2.472 9.716 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.012 0.700 8.957 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.832 1.610 10.211 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.038 2.892 8.405 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.299 1.835 7.219 1.00 0.00 H new ATOM 307 N GLU A 23 -9.456 3.881 6.947 1.00 0.00 N ATOM 308 CA GLU A 23 -9.084 4.120 5.558 1.00 0.00 C ATOM 309 C GLU A 23 -7.674 4.696 5.463 1.00 0.00 C ATOM 310 O GLU A 23 -7.171 5.295 6.415 1.00 0.00 O ATOM 311 CB GLU A 23 -10.082 5.072 4.895 1.00 0.00 C ATOM 312 CG GLU A 23 -11.444 4.448 4.645 1.00 0.00 C ATOM 313 CD GLU A 23 -12.441 5.436 4.071 1.00 0.00 C ATOM 314 OE1 GLU A 23 -12.363 6.631 4.426 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.300 5.015 3.268 1.00 0.00 O ATOM 0 H GLU A 23 -10.152 4.530 7.315 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.103 3.164 5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.205 5.952 5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.669 5.415 3.946 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.334 3.608 3.959 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.833 4.047 5.581 1.00 0.00 H new ATOM 322 N LEU A 24 -7.041 4.510 4.310 1.00 0.00 N ATOM 323 CA LEU A 24 -5.689 5.011 4.090 1.00 0.00 C ATOM 324 C LEU A 24 -5.679 6.101 3.024 1.00 0.00 C ATOM 325 O LEU A 24 -6.218 5.920 1.932 1.00 0.00 O ATOM 326 CB LEU A 24 -4.762 3.867 3.676 1.00 0.00 C ATOM 327 CG LEU A 24 -3.294 4.012 4.082 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.454 2.915 3.447 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.766 5.384 3.691 1.00 0.00 C ATOM 0 H LEU A 24 -7.442 4.016 3.513 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.330 5.441 5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.147 2.941 4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.810 3.761 2.592 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.225 3.913 5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.413 3.034 3.747 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.817 1.942 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.529 2.982 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.721 5.470 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.849 5.512 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.350 6.155 4.193 1.00 0.00 H new ATOM 341 N ASP A 25 -5.060 7.231 3.347 1.00 0.00 N ATOM 342 CA ASP A 25 -4.976 8.350 2.415 1.00 0.00 C ATOM 343 C ASP A 25 -4.056 8.015 1.245 1.00 0.00 C ATOM 344 O ASP A 25 -2.871 7.737 1.434 1.00 0.00 O ATOM 345 CB ASP A 25 -4.473 9.603 3.133 1.00 0.00 C ATOM 346 CG ASP A 25 -3.047 9.455 3.625 1.00 0.00 C ATOM 347 OD1 ASP A 25 -2.617 8.307 3.863 1.00 0.00 O ATOM 348 OD2 ASP A 25 -2.360 10.488 3.770 1.00 0.00 O ATOM 0 H ASP A 25 -4.609 7.397 4.247 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.976 8.541 2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.534 10.455 2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.125 9.820 3.979 1.00 0.00 H new ATOM 353 N LEU A 26 -4.609 8.042 0.038 1.00 0.00 N ATOM 354 CA LEU A 26 -3.838 7.741 -1.164 1.00 0.00 C ATOM 355 C LEU A 26 -3.384 9.022 -1.855 1.00 0.00 C ATOM 356 O LEU A 26 -4.062 10.047 -1.791 1.00 0.00 O ATOM 357 CB LEU A 26 -4.671 6.895 -2.129 1.00 0.00 C ATOM 358 CG LEU A 26 -5.430 5.722 -1.509 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.212 4.969 -2.574 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.471 4.786 -0.788 1.00 0.00 C ATOM 0 H LEU A 26 -5.588 8.269 -0.135 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.953 7.178 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.391 7.547 -2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.010 6.505 -2.903 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.137 6.118 -0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.746 4.138 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.927 5.643 -3.045 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.524 4.586 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.030 3.957 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.739 4.398 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.956 5.331 0.003 1.00 0.00 H new ATOM 372 N GLN A 27 -2.233 8.955 -2.517 1.00 0.00 N ATOM 373 CA GLN A 27 -1.689 10.110 -3.222 1.00 0.00 C ATOM 374 C GLN A 27 -1.217 9.723 -4.619 1.00 0.00 C ATOM 375 O GLN A 27 -0.409 8.808 -4.781 1.00 0.00 O ATOM 376 CB GLN A 27 -0.531 10.719 -2.429 1.00 0.00 C ATOM 377 CG GLN A 27 -0.977 11.507 -1.208 1.00 0.00 C ATOM 378 CD GLN A 27 -1.235 12.968 -1.518 1.00 0.00 C ATOM 379 OE1 GLN A 27 -1.974 13.296 -2.446 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.624 13.855 -0.741 1.00 0.00 N ATOM 0 H GLN A 27 -1.660 8.114 -2.580 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.482 10.851 -3.320 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.140 9.921 -2.111 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.042 11.375 -3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.885 11.060 -0.804 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.213 11.433 -0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.020 13.538 0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.759 14.853 -0.903 1.00 0.00 H new ATOM 389 N LYS A 28 -1.726 10.424 -5.626 1.00 0.00 N ATOM 390 CA LYS A 28 -1.356 10.155 -7.011 1.00 0.00 C ATOM 391 C LYS A 28 0.158 10.052 -7.159 1.00 0.00 C ATOM 392 O LYS A 28 0.849 11.062 -7.285 1.00 0.00 O ATOM 393 CB LYS A 28 -1.896 11.255 -7.927 1.00 0.00 C ATOM 394 CG LYS A 28 -2.156 10.789 -9.349 1.00 0.00 C ATOM 395 CD LYS A 28 -0.917 10.929 -10.218 1.00 0.00 C ATOM 396 CE LYS A 28 -1.197 10.523 -11.657 1.00 0.00 C ATOM 397 NZ LYS A 28 -2.146 11.457 -12.322 1.00 0.00 N ATOM 0 H LYS A 28 -2.397 11.184 -5.509 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.797 9.201 -7.301 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.823 11.644 -7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.184 12.080 -7.948 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.478 9.748 -9.338 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.971 11.370 -9.780 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.567 11.961 -10.191 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.116 10.310 -9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.261 10.497 -12.216 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.608 9.513 -11.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.143 11.283 -13.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.104 11.303 -11.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.855 12.438 -12.136 1.00 0.00 H new ATOM 411 N GLY A 29 0.668 8.824 -7.144 1.00 0.00 N ATOM 412 CA GLY A 29 2.097 8.612 -7.279 1.00 0.00 C ATOM 413 C GLY A 29 2.760 8.271 -5.960 1.00 0.00 C ATOM 414 O GLY A 29 3.873 8.718 -5.684 1.00 0.00 O ATOM 0 H GLY A 29 0.117 7.972 -7.041 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.276 7.806 -7.991 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.557 9.510 -7.692 1.00 0.00 H new ATOM 418 N GLU A 30 2.074 7.479 -5.141 1.00 0.00 N ATOM 419 CA GLU A 30 2.604 7.082 -3.842 1.00 0.00 C ATOM 420 C GLU A 30 2.813 5.572 -3.778 1.00 0.00 C ATOM 421 O GLU A 30 1.912 4.796 -4.091 1.00 0.00 O ATOM 422 CB GLU A 30 1.658 7.524 -2.724 1.00 0.00 C ATOM 423 CG GLU A 30 0.603 6.488 -2.374 1.00 0.00 C ATOM 424 CD GLU A 30 -0.270 6.915 -1.210 1.00 0.00 C ATOM 425 OE1 GLU A 30 -0.165 8.086 -0.788 1.00 0.00 O ATOM 426 OE2 GLU A 30 -1.059 6.079 -0.721 1.00 0.00 O ATOM 0 H GLU A 30 1.151 7.100 -5.354 1.00 0.00 H new ATOM 0 HA GLU A 30 3.569 7.571 -3.707 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.243 7.750 -1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.163 8.448 -3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.025 6.305 -3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.092 5.545 -2.130 1.00 0.00 H new ATOM 433 N GLY A 31 4.011 5.163 -3.371 1.00 0.00 N ATOM 434 CA GLY A 31 4.318 3.748 -3.274 1.00 0.00 C ATOM 435 C GLY A 31 3.755 3.117 -2.017 1.00 0.00 C ATOM 436 O GLY A 31 4.199 3.421 -0.909 1.00 0.00 O ATOM 0 H GLY A 31 4.774 5.786 -3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.917 3.232 -4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.399 3.612 -3.292 1.00 0.00 H new ATOM 440 N ILE A 32 2.773 2.237 -2.186 1.00 0.00 N ATOM 441 CA ILE A 32 2.148 1.563 -1.055 1.00 0.00 C ATOM 442 C ILE A 32 2.595 0.108 -0.968 1.00 0.00 C ATOM 443 O ILE A 32 2.774 -0.560 -1.987 1.00 0.00 O ATOM 444 CB ILE A 32 0.612 1.611 -1.150 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.135 3.056 -1.318 1.00 0.00 C ATOM 446 CG2 ILE A 32 -0.015 0.981 0.085 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.301 3.168 -1.781 1.00 0.00 C ATOM 0 H ILE A 32 2.393 1.974 -3.096 1.00 0.00 H new ATOM 0 HA ILE A 32 2.465 2.093 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 32 0.298 1.040 -2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.244 3.579 -0.368 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.780 3.562 -2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.101 1.023 0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.303 -0.058 0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.303 1.527 0.973 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.571 4.220 -1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.412 2.674 -2.746 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.956 2.691 -1.052 1.00 0.00 H new ATOM 459 N ARG A 33 2.773 -0.378 0.256 1.00 0.00 N ATOM 460 CA ARG A 33 3.198 -1.755 0.478 1.00 0.00 C ATOM 461 C ARG A 33 2.053 -2.595 1.035 1.00 0.00 C ATOM 462 O ARG A 33 1.765 -2.555 2.231 1.00 0.00 O ATOM 463 CB ARG A 33 4.389 -1.795 1.437 1.00 0.00 C ATOM 464 CG ARG A 33 5.310 -2.984 1.215 1.00 0.00 C ATOM 465 CD ARG A 33 6.427 -3.023 2.247 1.00 0.00 C ATOM 466 NE ARG A 33 7.469 -3.982 1.889 1.00 0.00 N ATOM 467 CZ ARG A 33 7.357 -5.293 2.075 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.255 -5.798 2.612 1.00 0.00 N ATOM 469 NH2 ARG A 33 8.349 -6.101 1.723 1.00 0.00 N ATOM 0 H ARG A 33 2.629 0.162 1.110 1.00 0.00 H new ATOM 0 HA ARG A 33 3.499 -2.175 -0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.964 -0.875 1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.019 -1.819 2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.733 -3.907 1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.739 -2.932 0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.866 -2.030 2.344 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.012 -3.285 3.220 1.00 0.00 H new ATOM 0 HE ARG A 33 8.330 -3.626 1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.490 -5.180 2.883 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.172 -6.805 2.754 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.198 -5.716 1.309 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.262 -7.107 1.866 1.00 0.00 H new ATOM 483 N VAL A 34 1.403 -3.355 0.160 1.00 0.00 N ATOM 484 CA VAL A 34 0.290 -4.206 0.564 1.00 0.00 C ATOM 485 C VAL A 34 0.746 -5.278 1.547 1.00 0.00 C ATOM 486 O VAL A 34 1.588 -6.116 1.222 1.00 0.00 O ATOM 487 CB VAL A 34 -0.368 -4.885 -0.652 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.211 -6.071 -0.209 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.207 -3.885 -1.432 1.00 0.00 C ATOM 0 H VAL A 34 1.628 -3.399 -0.834 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.442 -3.560 1.050 1.00 0.00 H new ATOM 0 HB VAL A 34 0.419 -5.254 -1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.668 -6.538 -1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.578 -6.797 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.992 -5.729 0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.664 -4.382 -2.287 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.988 -3.483 -0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.571 -3.072 -1.782 1.00 0.00 H new ATOM 499 N LEU A 35 0.184 -5.247 2.750 1.00 0.00 N ATOM 500 CA LEU A 35 0.532 -6.217 3.783 1.00 0.00 C ATOM 501 C LEU A 35 -0.532 -7.305 3.889 1.00 0.00 C ATOM 502 O LEU A 35 -0.296 -8.456 3.522 1.00 0.00 O ATOM 503 CB LEU A 35 0.699 -5.518 5.133 1.00 0.00 C ATOM 504 CG LEU A 35 1.256 -4.094 5.087 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.711 -3.270 6.243 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.777 -4.115 5.115 1.00 0.00 C ATOM 0 H LEU A 35 -0.515 -4.561 3.035 1.00 0.00 H new ATOM 0 HA LEU A 35 1.477 -6.684 3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.272 -5.491 5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.358 -6.125 5.755 1.00 0.00 H new ATOM 0 HG LEU A 35 0.936 -3.629 4.154 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.118 -2.260 6.194 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.376 -3.226 6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.000 -3.732 7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.156 -3.093 5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.117 -4.598 6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.149 -4.668 4.253 1.00 0.00 H new ATOM 518 N GLY A 36 -1.705 -6.932 4.391 1.00 0.00 N ATOM 519 CA GLY A 36 -2.788 -7.886 4.534 1.00 0.00 C ATOM 520 C GLY A 36 -3.868 -7.700 3.486 1.00 0.00 C ATOM 521 O GLY A 36 -3.828 -6.748 2.705 1.00 0.00 O ATOM 0 H GLY A 36 -1.924 -5.985 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.388 -8.898 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.228 -7.785 5.526 1.00 0.00 H new ATOM 525 N LYS A 37 -4.835 -8.610 3.467 1.00 0.00 N ATOM 526 CA LYS A 37 -5.931 -8.543 2.508 1.00 0.00 C ATOM 527 C LYS A 37 -7.277 -8.482 3.222 1.00 0.00 C ATOM 528 O LYS A 37 -7.741 -9.478 3.778 1.00 0.00 O ATOM 529 CB LYS A 37 -5.892 -9.754 1.572 1.00 0.00 C ATOM 530 CG LYS A 37 -7.051 -9.802 0.592 1.00 0.00 C ATOM 531 CD LYS A 37 -7.118 -11.139 -0.127 1.00 0.00 C ATOM 532 CE LYS A 37 -8.421 -11.294 -0.896 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.596 -11.377 0.015 1.00 0.00 N ATOM 0 H LYS A 37 -4.882 -9.404 4.106 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.811 -7.633 1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.956 -9.742 1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.895 -10.665 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.986 -9.627 1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.945 -9.000 -0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.276 -11.226 -0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.023 -11.948 0.597 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.546 -10.449 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.375 -12.192 -1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.104 -12.269 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.272 -11.345 1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.234 -10.576 -0.167 1.00 0.00 H new ATOM 547 N TYR A 38 -7.899 -7.309 3.203 1.00 0.00 N ATOM 548 CA TYR A 38 -9.192 -7.119 3.850 1.00 0.00 C ATOM 549 C TYR A 38 -10.252 -8.022 3.227 1.00 0.00 C ATOM 550 O TYR A 38 -10.751 -8.945 3.870 1.00 0.00 O ATOM 551 CB TYR A 38 -9.628 -5.656 3.746 1.00 0.00 C ATOM 552 CG TYR A 38 -10.549 -5.217 4.862 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.174 -5.357 6.193 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.793 -4.665 4.586 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.012 -4.958 7.216 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.637 -4.262 5.603 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.242 -4.411 6.916 1.00 0.00 C ATOM 558 OH TYR A 38 -13.081 -4.012 7.932 1.00 0.00 O ATOM 0 H TYR A 38 -7.529 -6.475 2.747 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.086 -7.386 4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.742 -5.021 3.747 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.130 -5.502 2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.211 -5.785 6.431 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.106 -4.549 3.559 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.706 -5.074 8.245 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.601 -3.833 5.371 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.907 -3.647 7.550 1.00 0.00 H new ATOM 568 N GLN A 39 -10.589 -7.748 1.971 1.00 0.00 N ATOM 569 CA GLN A 39 -11.589 -8.536 1.260 1.00 0.00 C ATOM 570 C GLN A 39 -11.584 -8.207 -0.229 1.00 0.00 C ATOM 571 O GLN A 39 -10.875 -7.303 -0.672 1.00 0.00 O ATOM 572 CB GLN A 39 -12.979 -8.283 1.845 1.00 0.00 C ATOM 573 CG GLN A 39 -13.397 -6.822 1.810 1.00 0.00 C ATOM 574 CD GLN A 39 -14.651 -6.554 2.619 1.00 0.00 C ATOM 575 OE1 GLN A 39 -14.596 -5.938 3.684 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.790 -7.015 2.116 1.00 0.00 N ATOM 0 H GLN A 39 -10.185 -6.987 1.425 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.338 -9.590 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.709 -8.875 1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.999 -8.633 2.877 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -12.583 -6.206 2.193 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.565 -6.521 0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.789 -7.520 1.230 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.666 -6.864 2.616 1.00 0.00 H new ATOM 585 N ASP A 40 -12.378 -8.945 -0.996 1.00 0.00 N ATOM 586 CA ASP A 40 -12.466 -8.731 -2.436 1.00 0.00 C ATOM 587 C ASP A 40 -12.797 -7.275 -2.750 1.00 0.00 C ATOM 588 O ASP A 40 -13.946 -6.851 -2.636 1.00 0.00 O ATOM 589 CB ASP A 40 -13.524 -9.651 -3.047 1.00 0.00 C ATOM 590 CG ASP A 40 -14.925 -9.317 -2.572 1.00 0.00 C ATOM 591 OD1 ASP A 40 -15.256 -9.653 -1.416 1.00 0.00 O ATOM 592 OD2 ASP A 40 -15.690 -8.718 -3.357 1.00 0.00 O ATOM 0 H ASP A 40 -12.970 -9.697 -0.645 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.496 -8.967 -2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -13.484 -9.575 -4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.294 -10.685 -2.791 1.00 0.00 H new ATOM 597 N GLY A 41 -11.781 -6.514 -3.144 1.00 0.00 N ATOM 598 CA GLY A 41 -11.985 -5.113 -3.467 1.00 0.00 C ATOM 599 C GLY A 41 -11.253 -4.187 -2.516 1.00 0.00 C ATOM 600 O GLY A 41 -10.938 -3.050 -2.867 1.00 0.00 O ATOM 0 H GLY A 41 -10.820 -6.842 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.646 -4.925 -4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.051 -4.888 -3.439 1.00 0.00 H new ATOM 604 N TRP A 42 -10.984 -4.673 -1.310 1.00 0.00 N ATOM 605 CA TRP A 42 -10.286 -3.879 -0.304 1.00 0.00 C ATOM 606 C TRP A 42 -9.055 -4.616 0.213 1.00 0.00 C ATOM 607 O TRP A 42 -9.114 -5.808 0.515 1.00 0.00 O ATOM 608 CB TRP A 42 -11.225 -3.551 0.858 1.00 0.00 C ATOM 609 CG TRP A 42 -12.351 -2.640 0.472 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.602 -3.010 0.068 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.328 -1.209 0.453 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.358 -1.895 -0.201 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.600 -0.777 0.028 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.357 -0.250 0.755 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.923 0.571 -0.103 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.679 1.088 0.624 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.953 1.488 0.199 1.00 0.00 C ATOM 0 H TRP A 42 -11.238 -5.612 -1.004 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.960 -2.950 -0.772 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.637 -4.478 1.256 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.651 -3.088 1.660 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.946 -4.029 -0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.327 -1.899 -0.520 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.373 -0.549 1.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.904 0.882 -0.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.936 1.838 0.853 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.174 2.541 0.108 1.00 0.00 H new ATOM 628 N LEU A 43 -7.941 -3.899 0.313 1.00 0.00 N ATOM 629 CA LEU A 43 -6.695 -4.485 0.794 1.00 0.00 C ATOM 630 C LEU A 43 -6.044 -3.593 1.846 1.00 0.00 C ATOM 631 O LEU A 43 -6.366 -2.410 1.958 1.00 0.00 O ATOM 632 CB LEU A 43 -5.729 -4.707 -0.371 1.00 0.00 C ATOM 633 CG LEU A 43 -6.348 -5.244 -1.663 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.356 -5.142 -2.811 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.806 -6.683 -1.477 1.00 0.00 C ATOM 0 H LEU A 43 -7.875 -2.911 0.067 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.928 -5.446 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.236 -3.761 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.954 -5.401 -0.047 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.219 -4.636 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.813 -5.528 -3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.077 -4.099 -2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.466 -5.726 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.244 -7.048 -2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.952 -7.305 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.551 -6.728 -0.683 1.00 0.00 H new ATOM 647 N LYS A 44 -5.125 -4.167 2.615 1.00 0.00 N ATOM 648 CA LYS A 44 -4.425 -3.424 3.656 1.00 0.00 C ATOM 649 C LYS A 44 -2.950 -3.255 3.305 1.00 0.00 C ATOM 650 O LYS A 44 -2.248 -4.231 3.046 1.00 0.00 O ATOM 651 CB LYS A 44 -4.561 -4.141 5.002 1.00 0.00 C ATOM 652 CG LYS A 44 -3.610 -3.622 6.066 1.00 0.00 C ATOM 653 CD LYS A 44 -3.980 -4.141 7.445 1.00 0.00 C ATOM 654 CE LYS A 44 -3.578 -3.160 8.536 1.00 0.00 C ATOM 655 NZ LYS A 44 -3.881 -3.687 9.895 1.00 0.00 N ATOM 0 H LYS A 44 -4.847 -5.145 2.537 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.879 -2.436 3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.585 -4.035 5.359 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.383 -5.206 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.591 -3.924 5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.627 -2.532 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.054 -4.319 7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.491 -5.099 7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.512 -2.948 8.458 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.103 -2.216 8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.592 -2.989 10.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.902 -3.866 9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.360 -4.574 10.047 1.00 0.00 H new ATOM 669 N GLY A 45 -2.487 -2.008 3.300 1.00 0.00 N ATOM 670 CA GLY A 45 -1.098 -1.734 2.982 1.00 0.00 C ATOM 671 C GLY A 45 -0.561 -0.526 3.723 1.00 0.00 C ATOM 672 O GLY A 45 -1.328 0.278 4.254 1.00 0.00 O ATOM 0 H GLY A 45 -3.049 -1.183 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.493 -2.606 3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.999 -1.571 1.909 1.00 0.00 H new ATOM 676 N LEU A 46 0.761 -0.398 3.763 1.00 0.00 N ATOM 677 CA LEU A 46 1.401 0.720 4.447 1.00 0.00 C ATOM 678 C LEU A 46 2.031 1.682 3.445 1.00 0.00 C ATOM 679 O LEU A 46 3.023 1.355 2.794 1.00 0.00 O ATOM 680 CB LEU A 46 2.467 0.207 5.417 1.00 0.00 C ATOM 681 CG LEU A 46 3.399 1.264 6.010 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.512 1.604 5.032 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.617 2.514 6.386 1.00 0.00 C ATOM 0 H LEU A 46 1.410 -1.055 3.330 1.00 0.00 H new ATOM 0 HA LEU A 46 0.636 1.257 5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.966 -0.308 6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.075 -0.535 4.899 1.00 0.00 H new ATOM 0 HG LEU A 46 3.850 0.856 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.165 2.358 5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.090 0.706 4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.080 1.992 4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.296 3.255 6.806 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.137 2.924 5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.856 2.259 7.124 1.00 0.00 H new ATOM 695 N SER A 47 1.449 2.872 3.328 1.00 0.00 N ATOM 696 CA SER A 47 1.952 3.882 2.405 1.00 0.00 C ATOM 697 C SER A 47 3.426 4.175 2.670 1.00 0.00 C ATOM 698 O SER A 47 3.778 4.778 3.685 1.00 0.00 O ATOM 699 CB SER A 47 1.134 5.169 2.528 1.00 0.00 C ATOM 700 OG SER A 47 1.268 5.971 1.368 1.00 0.00 O ATOM 0 H SER A 47 0.629 3.160 3.861 1.00 0.00 H new ATOM 0 HA SER A 47 1.854 3.493 1.391 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.084 4.923 2.684 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.463 5.731 3.402 1.00 0.00 H new ATOM 0 HG SER A 47 1.292 6.916 1.625 1.00 0.00 H new ATOM 706 N LEU A 48 4.283 3.743 1.752 1.00 0.00 N ATOM 707 CA LEU A 48 5.720 3.958 1.885 1.00 0.00 C ATOM 708 C LEU A 48 6.060 5.442 1.779 1.00 0.00 C ATOM 709 O LEU A 48 7.174 5.858 2.101 1.00 0.00 O ATOM 710 CB LEU A 48 6.475 3.173 0.811 1.00 0.00 C ATOM 711 CG LEU A 48 6.148 1.682 0.716 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.572 1.127 -0.635 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.821 0.915 1.845 1.00 0.00 C ATOM 0 H LEU A 48 4.008 3.242 0.907 1.00 0.00 H new ATOM 0 HA LEU A 48 6.026 3.602 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.271 3.632 -0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.544 3.279 0.996 1.00 0.00 H new ATOM 0 HG LEU A 48 5.069 1.560 0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.331 0.065 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.043 1.656 -1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.646 1.262 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.577 -0.144 1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.901 1.045 1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.467 1.294 2.804 1.00 0.00 H new ATOM 725 N LEU A 49 5.094 6.234 1.329 1.00 0.00 N ATOM 726 CA LEU A 49 5.291 7.673 1.183 1.00 0.00 C ATOM 727 C LEU A 49 4.969 8.401 2.484 1.00 0.00 C ATOM 728 O LEU A 49 5.825 9.073 3.060 1.00 0.00 O ATOM 729 CB LEU A 49 4.415 8.215 0.052 1.00 0.00 C ATOM 730 CG LEU A 49 4.445 9.730 -0.153 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.200 10.075 -1.614 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.415 10.409 0.737 1.00 0.00 C ATOM 0 H LEU A 49 4.167 5.905 1.059 1.00 0.00 H new ATOM 0 HA LEU A 49 6.339 7.849 0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.721 7.736 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.385 7.914 0.242 1.00 0.00 H new ATOM 0 HG LEU A 49 5.433 10.096 0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.225 11.157 -1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.975 9.619 -2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.224 9.696 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.451 11.487 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.420 10.038 0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.635 10.189 1.782 1.00 0.00 H new ATOM 744 N THR A 50 3.729 8.261 2.944 1.00 0.00 N ATOM 745 CA THR A 50 3.295 8.904 4.178 1.00 0.00 C ATOM 746 C THR A 50 3.738 8.106 5.399 1.00 0.00 C ATOM 747 O THR A 50 4.186 8.675 6.394 1.00 0.00 O ATOM 748 CB THR A 50 1.764 9.070 4.215 1.00 0.00 C ATOM 749 OG1 THR A 50 1.133 7.945 3.593 1.00 0.00 O ATOM 750 CG2 THR A 50 1.341 10.349 3.509 1.00 0.00 C ATOM 0 H THR A 50 3.008 7.708 2.480 1.00 0.00 H new ATOM 0 HA THR A 50 3.761 9.889 4.203 1.00 0.00 H new ATOM 0 HB THR A 50 1.453 9.129 5.258 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.160 8.058 3.622 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.256 10.444 3.548 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.799 11.206 4.003 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.665 10.315 2.469 1.00 0.00 H new ATOM 758 N GLY A 51 3.611 6.785 5.316 1.00 0.00 N ATOM 759 CA GLY A 51 4.004 5.932 6.422 1.00 0.00 C ATOM 760 C GLY A 51 2.822 5.487 7.260 1.00 0.00 C ATOM 761 O GLY A 51 2.988 5.061 8.403 1.00 0.00 O ATOM 0 H GLY A 51 3.243 6.291 4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.521 5.054 6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.713 6.466 7.054 1.00 0.00 H new ATOM 765 N ARG A 52 1.625 5.589 6.692 1.00 0.00 N ATOM 766 CA ARG A 52 0.409 5.197 7.395 1.00 0.00 C ATOM 767 C ARG A 52 -0.142 3.887 6.839 1.00 0.00 C ATOM 768 O ARG A 52 0.100 3.539 5.683 1.00 0.00 O ATOM 769 CB ARG A 52 -0.648 6.296 7.283 1.00 0.00 C ATOM 770 CG ARG A 52 -0.083 7.701 7.419 1.00 0.00 C ATOM 771 CD ARG A 52 -1.101 8.655 8.024 1.00 0.00 C ATOM 772 NE ARG A 52 -2.235 8.882 7.133 1.00 0.00 N ATOM 773 CZ ARG A 52 -3.387 9.410 7.530 1.00 0.00 C ATOM 774 NH1 ARG A 52 -3.556 9.766 8.796 1.00 0.00 N ATOM 775 NH2 ARG A 52 -4.373 9.586 6.660 1.00 0.00 N ATOM 0 H ARG A 52 1.471 5.940 5.747 1.00 0.00 H new ATOM 0 HA ARG A 52 0.659 5.049 8.446 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.151 6.208 6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.404 6.141 8.053 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.810 7.676 8.044 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.223 8.068 6.439 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.459 8.250 8.971 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -0.618 9.607 8.246 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.137 8.621 6.152 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.800 9.635 9.468 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.442 10.171 9.098 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.247 9.316 5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.257 9.992 6.967 1.00 0.00 H new ATOM 789 N THR A 53 -0.886 3.164 7.670 1.00 0.00 N ATOM 790 CA THR A 53 -1.471 1.892 7.263 1.00 0.00 C ATOM 791 C THR A 53 -2.992 1.933 7.353 1.00 0.00 C ATOM 792 O THR A 53 -3.553 2.306 8.383 1.00 0.00 O ATOM 793 CB THR A 53 -0.948 0.730 8.128 1.00 0.00 C ATOM 794 OG1 THR A 53 0.458 0.885 8.358 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.213 -0.608 7.455 1.00 0.00 C ATOM 0 H THR A 53 -1.098 3.438 8.629 1.00 0.00 H new ATOM 0 HA THR A 53 -1.175 1.725 6.227 1.00 0.00 H new ATOM 0 HB THR A 53 -1.476 0.749 9.081 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.783 0.143 8.910 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.835 -1.413 8.085 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.286 -0.735 7.308 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.709 -0.636 6.489 1.00 0.00 H new ATOM 803 N GLY A 54 -3.655 1.546 6.268 1.00 0.00 N ATOM 804 CA GLY A 54 -5.107 1.545 6.246 1.00 0.00 C ATOM 805 C GLY A 54 -5.670 0.624 5.182 1.00 0.00 C ATOM 806 O GLY A 54 -4.941 -0.176 4.595 1.00 0.00 O ATOM 0 H GLY A 54 -3.213 1.233 5.404 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.482 1.239 7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.465 2.559 6.071 1.00 0.00 H new ATOM 810 N ILE A 55 -6.971 0.736 4.934 1.00 0.00 N ATOM 811 CA ILE A 55 -7.631 -0.094 3.934 1.00 0.00 C ATOM 812 C ILE A 55 -7.979 0.717 2.690 1.00 0.00 C ATOM 813 O ILE A 55 -8.714 1.702 2.764 1.00 0.00 O ATOM 814 CB ILE A 55 -8.915 -0.734 4.492 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.766 0.317 5.207 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.570 -1.876 5.436 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.150 -0.171 5.572 1.00 0.00 C ATOM 0 H ILE A 55 -7.588 1.393 5.412 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.929 -0.883 3.666 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.493 -1.137 3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.251 0.634 6.114 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.856 1.195 4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.488 -2.319 5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.001 -2.634 4.898 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.974 -1.495 6.265 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.696 0.627 6.076 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.684 -0.461 4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.069 -1.031 6.237 1.00 0.00 H new ATOM 829 N PHE A 56 -7.449 0.295 1.547 1.00 0.00 N ATOM 830 CA PHE A 56 -7.704 0.981 0.286 1.00 0.00 C ATOM 831 C PHE A 56 -8.259 0.014 -0.756 1.00 0.00 C ATOM 832 O PHE A 56 -8.064 -1.199 -0.681 1.00 0.00 O ATOM 833 CB PHE A 56 -6.420 1.629 -0.236 1.00 0.00 C ATOM 834 CG PHE A 56 -5.209 0.752 -0.103 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.013 -0.316 -0.964 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.266 0.994 0.883 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.899 -1.126 -0.845 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.150 0.188 1.007 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.967 -0.874 0.143 1.00 0.00 C ATOM 0 H PHE A 56 -6.840 -0.519 1.468 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.447 1.758 0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.555 1.891 -1.285 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.246 2.559 0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.739 -0.518 -1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.405 1.822 1.562 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.758 -1.954 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.422 0.388 1.779 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.097 -1.506 0.240 1.00 0.00 H new ATOM 849 N PRO A 57 -8.969 0.564 -1.753 1.00 0.00 N ATOM 850 CA PRO A 57 -9.567 -0.231 -2.830 1.00 0.00 C ATOM 851 C PRO A 57 -8.518 -0.818 -3.769 1.00 0.00 C ATOM 852 O PRO A 57 -7.621 -0.113 -4.231 1.00 0.00 O ATOM 853 CB PRO A 57 -10.443 0.781 -3.573 1.00 0.00 C ATOM 854 CG PRO A 57 -9.816 2.103 -3.292 1.00 0.00 C ATOM 855 CD PRO A 57 -9.241 2.003 -1.906 1.00 0.00 C ATOM 0 HA PRO A 57 -10.116 -1.090 -2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.467 0.574 -4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.473 0.748 -3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.038 2.329 -4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.552 2.905 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.333 2.597 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -9.943 2.362 -1.153 1.00 0.00 H new ATOM 863 N SER A 58 -8.637 -2.112 -4.047 1.00 0.00 N ATOM 864 CA SER A 58 -7.697 -2.794 -4.928 1.00 0.00 C ATOM 865 C SER A 58 -7.642 -2.116 -6.293 1.00 0.00 C ATOM 866 O SER A 58 -6.611 -2.134 -6.967 1.00 0.00 O ATOM 867 CB SER A 58 -8.093 -4.263 -5.092 1.00 0.00 C ATOM 868 OG SER A 58 -7.309 -4.894 -6.090 1.00 0.00 O ATOM 0 H SER A 58 -9.375 -2.709 -3.675 1.00 0.00 H new ATOM 0 HA SER A 58 -6.707 -2.740 -4.474 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.968 -4.785 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 58 -9.148 -4.331 -5.357 1.00 0.00 H new ATOM 0 HG SER A 58 -7.580 -5.832 -6.175 1.00 0.00 H new ATOM 874 N ASP A 59 -8.758 -1.518 -6.695 1.00 0.00 N ATOM 875 CA ASP A 59 -8.838 -0.832 -7.980 1.00 0.00 C ATOM 876 C ASP A 59 -7.875 0.350 -8.025 1.00 0.00 C ATOM 877 O ASP A 59 -7.456 0.782 -9.100 1.00 0.00 O ATOM 878 CB ASP A 59 -10.267 -0.351 -8.237 1.00 0.00 C ATOM 879 CG ASP A 59 -11.173 -1.465 -8.724 1.00 0.00 C ATOM 880 OD1 ASP A 59 -11.664 -2.242 -7.878 1.00 0.00 O ATOM 881 OD2 ASP A 59 -11.391 -1.561 -9.950 1.00 0.00 O ATOM 0 H ASP A 59 -9.620 -1.494 -6.150 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.555 -1.539 -8.760 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.676 0.071 -7.319 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.251 0.450 -8.976 1.00 0.00 H new ATOM 886 N TYR A 60 -7.528 0.870 -6.853 1.00 0.00 N ATOM 887 CA TYR A 60 -6.617 2.004 -6.759 1.00 0.00 C ATOM 888 C TYR A 60 -5.166 1.536 -6.723 1.00 0.00 C ATOM 889 O TYR A 60 -4.246 2.302 -7.013 1.00 0.00 O ATOM 890 CB TYR A 60 -6.929 2.833 -5.512 1.00 0.00 C ATOM 891 CG TYR A 60 -8.099 3.775 -5.687 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.319 3.316 -6.168 1.00 0.00 C ATOM 893 CD2 TYR A 60 -7.985 5.123 -5.370 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.391 4.172 -6.330 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.051 5.986 -5.528 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.252 5.507 -6.009 1.00 0.00 C ATOM 897 OH TYR A 60 -11.317 6.363 -6.168 1.00 0.00 O ATOM 0 H TYR A 60 -7.864 0.524 -5.954 1.00 0.00 H new ATOM 0 HA TYR A 60 -6.757 2.625 -7.644 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.137 2.159 -4.681 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.046 3.411 -5.240 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.431 2.272 -6.420 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.046 5.502 -4.994 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.332 3.799 -6.706 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -8.945 7.031 -5.276 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.054 7.267 -5.896 1.00 0.00 H new ATOM 907 N VAL A 61 -4.968 0.271 -6.364 1.00 0.00 N ATOM 908 CA VAL A 61 -3.629 -0.302 -6.291 1.00 0.00 C ATOM 909 C VAL A 61 -3.433 -1.376 -7.354 1.00 0.00 C ATOM 910 O VAL A 61 -4.270 -2.265 -7.516 1.00 0.00 O ATOM 911 CB VAL A 61 -3.355 -0.912 -4.904 1.00 0.00 C ATOM 912 CG1 VAL A 61 -2.931 0.168 -3.920 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.582 -1.655 -4.397 1.00 0.00 C ATOM 0 H VAL A 61 -5.718 -0.376 -6.119 1.00 0.00 H new ATOM 0 HA VAL A 61 -2.926 0.512 -6.467 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.538 -1.627 -4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.742 -0.282 -2.945 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.022 0.651 -4.279 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.725 0.910 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.370 -2.080 -3.416 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.420 -0.963 -4.320 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.835 -2.456 -5.092 1.00 0.00 H new