USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 283 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00957 USER MOD Single : A 15 SER OG : rot 89:sc= 0.606 USER MOD Single : A 19 MET CE :methyl -138:sc= -0.5 (180deg=-1.17) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -30:sc= 1.04 USER MOD Single : A 35 ASN : amide:sc= -0.0504 X(o=-0.05,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl -148:sc= -0.135 (180deg=-1.3) USER MOD Single : A 46 MET CE :methyl -140:sc= -0.292 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.804 -3.574 0.146 1.00 0.00 N ATOM 92 CA LEU A 10 19.372 -3.703 1.527 1.00 0.00 C ATOM 93 C LEU A 10 18.561 -4.991 1.685 1.00 0.00 C ATOM 94 O LEU A 10 18.978 -5.908 2.392 1.00 0.00 O ATOM 95 CB LEU A 10 18.623 -2.446 1.975 1.00 0.00 C ATOM 96 CG LEU A 10 19.465 -1.175 2.107 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.725 -0.545 0.738 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.817 -0.188 3.080 1.00 0.00 C ATOM 0 HA LEU A 10 20.234 -3.785 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.819 -2.253 1.264 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.155 -2.650 2.938 1.00 0.00 H new ATOM 0 HG LEU A 10 20.434 -1.448 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.325 0.356 0.860 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.260 -1.254 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.775 -0.287 0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.435 0.707 3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.827 0.085 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.727 -0.651 4.062 1.00 0.00 H new ATOM 110 N THR A 11 17.418 -5.019 1.016 1.00 0.00 N ATOM 111 CA THR A 11 16.545 -6.179 1.074 1.00 0.00 C ATOM 112 C THR A 11 15.679 -6.258 -0.185 1.00 0.00 C ATOM 113 O THR A 11 15.806 -5.427 -1.083 1.00 0.00 O ATOM 114 CB THR A 11 15.732 -6.095 2.366 1.00 0.00 C ATOM 115 OG1 THR A 11 15.132 -4.804 2.316 1.00 0.00 O ATOM 116 CG2 THR A 11 16.617 -6.046 3.613 1.00 0.00 C ATOM 0 H THR A 11 17.076 -4.257 0.431 1.00 0.00 H new ATOM 0 HA THR A 11 17.119 -7.105 1.094 1.00 0.00 H new ATOM 0 HB THR A 11 15.063 -6.953 2.429 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.584 -4.667 3.117 1.00 0.00 H new ATOM 0 HG21 THR A 11 15.990 -5.987 4.502 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.229 -6.946 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.263 -5.170 3.566 1.00 0.00 H new ATOM 124 N ALA A 12 14.818 -7.264 -0.210 1.00 0.00 N ATOM 125 CA ALA A 12 13.931 -7.462 -1.344 1.00 0.00 C ATOM 126 C ALA A 12 12.901 -6.332 -1.383 1.00 0.00 C ATOM 127 O ALA A 12 12.442 -5.942 -2.456 1.00 0.00 O ATOM 128 CB ALA A 12 13.280 -8.843 -1.248 1.00 0.00 C ATOM 0 H ALA A 12 14.715 -7.951 0.537 1.00 0.00 H new ATOM 0 HA ALA A 12 14.490 -7.430 -2.279 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.615 -8.992 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.053 -9.611 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.707 -8.912 -0.323 1.00 0.00 H new ATOM 134 N LEU A 13 12.566 -5.838 -0.200 1.00 0.00 N ATOM 135 CA LEU A 13 11.598 -4.761 -0.086 1.00 0.00 C ATOM 136 C LEU A 13 12.253 -3.445 -0.511 1.00 0.00 C ATOM 137 O LEU A 13 11.854 -2.842 -1.506 1.00 0.00 O ATOM 138 CB LEU A 13 11.001 -4.724 1.323 1.00 0.00 C ATOM 139 CG LEU A 13 9.479 -4.597 1.403 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.967 -3.523 0.440 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.802 -5.948 1.166 1.00 0.00 C ATOM 0 H LEU A 13 12.948 -6.164 0.688 1.00 0.00 H new ATOM 0 HA LEU A 13 10.758 -4.931 -0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.298 -5.633 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.444 -3.887 1.862 1.00 0.00 H new ATOM 0 HG LEU A 13 9.216 -4.278 2.412 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.882 -3.453 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.412 -2.562 0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.242 -3.788 -0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.720 -5.829 1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.070 -6.321 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.133 -6.659 1.923 1.00 0.00 H new ATOM 153 N GLU A 14 13.248 -3.039 0.264 1.00 0.00 N ATOM 154 CA GLU A 14 13.962 -1.806 -0.020 1.00 0.00 C ATOM 155 C GLU A 14 14.325 -1.732 -1.504 1.00 0.00 C ATOM 156 O GLU A 14 14.049 -0.732 -2.165 1.00 0.00 O ATOM 157 CB GLU A 14 15.210 -1.681 0.856 1.00 0.00 C ATOM 158 CG GLU A 14 14.836 -1.309 2.293 1.00 0.00 C ATOM 159 CD GLU A 14 14.586 0.194 2.423 1.00 0.00 C ATOM 160 OE1 GLU A 14 15.576 0.915 2.674 1.00 0.00 O ATOM 161 OE2 GLU A 14 13.410 0.589 2.268 1.00 0.00 O ATOM 0 H GLU A 14 13.576 -3.542 1.088 1.00 0.00 H new ATOM 0 HA GLU A 14 13.307 -0.968 0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.758 -2.623 0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.875 -0.923 0.442 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.943 -1.857 2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.636 -1.608 2.970 1.00 0.00 H new ATOM 168 N SER A 15 14.937 -2.804 -1.985 1.00 0.00 N ATOM 169 CA SER A 15 15.341 -2.873 -3.379 1.00 0.00 C ATOM 170 C SER A 15 14.220 -2.343 -4.275 1.00 0.00 C ATOM 171 O SER A 15 14.417 -1.385 -5.021 1.00 0.00 O ATOM 172 CB SER A 15 15.705 -4.305 -3.777 1.00 0.00 C ATOM 173 OG SER A 15 17.049 -4.629 -3.433 1.00 0.00 O ATOM 0 H SER A 15 15.163 -3.632 -1.434 1.00 0.00 H new ATOM 0 HA SER A 15 16.227 -2.252 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.027 -5.002 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 15 15.565 -4.429 -4.851 1.00 0.00 H new ATOM 0 HG SER A 15 17.076 -4.988 -2.522 1.00 0.00 H new ATOM 179 N LEU A 16 13.067 -2.989 -4.172 1.00 0.00 N ATOM 180 CA LEU A 16 11.915 -2.594 -4.964 1.00 0.00 C ATOM 181 C LEU A 16 11.702 -1.085 -4.830 1.00 0.00 C ATOM 182 O LEU A 16 11.647 -0.371 -5.830 1.00 0.00 O ATOM 183 CB LEU A 16 10.689 -3.424 -4.577 1.00 0.00 C ATOM 184 CG LEU A 16 10.717 -4.896 -4.996 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.319 -5.513 -4.920 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.341 -5.060 -6.383 1.00 0.00 C ATOM 0 H LEU A 16 12.907 -3.783 -3.552 1.00 0.00 H new ATOM 0 HA LEU A 16 12.091 -2.799 -6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.570 -3.377 -3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.806 -2.958 -5.015 1.00 0.00 H new ATOM 0 HG LEU A 16 11.348 -5.440 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.366 -6.559 -5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.947 -5.447 -3.897 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.646 -4.973 -5.586 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.348 -6.115 -6.656 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.757 -4.500 -7.113 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.363 -4.682 -6.369 1.00 0.00 H new ATOM 198 N ILE A 17 11.590 -0.643 -3.586 1.00 0.00 N ATOM 199 CA ILE A 17 11.384 0.768 -3.308 1.00 0.00 C ATOM 200 C ILE A 17 12.419 1.591 -4.079 1.00 0.00 C ATOM 201 O ILE A 17 12.097 2.644 -4.626 1.00 0.00 O ATOM 202 CB ILE A 17 11.395 1.025 -1.800 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.281 0.240 -1.103 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.316 2.522 -1.498 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.536 0.147 0.403 1.00 0.00 C ATOM 0 H ILE A 17 11.638 -1.238 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 17 10.400 1.085 -3.655 1.00 0.00 H new ATOM 0 HB ILE A 17 12.343 0.666 -1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.322 0.725 -1.284 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.217 -0.762 -1.527 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.325 2.677 -0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.171 3.029 -1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.395 2.929 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.730 -0.415 0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.485 -0.360 0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.575 1.150 0.828 1.00 0.00 H new ATOM 217 N GLU A 18 13.641 1.078 -4.098 1.00 0.00 N ATOM 218 CA GLU A 18 14.724 1.752 -4.792 1.00 0.00 C ATOM 219 C GLU A 18 14.286 2.146 -6.204 1.00 0.00 C ATOM 220 O GLU A 18 14.548 3.262 -6.651 1.00 0.00 O ATOM 221 CB GLU A 18 15.979 0.877 -4.831 1.00 0.00 C ATOM 222 CG GLU A 18 17.220 1.679 -4.434 1.00 0.00 C ATOM 223 CD GLU A 18 18.196 1.796 -5.606 1.00 0.00 C ATOM 224 OE1 GLU A 18 18.334 0.788 -6.332 1.00 0.00 O ATOM 225 OE2 GLU A 18 18.781 2.891 -5.750 1.00 0.00 O ATOM 0 H GLU A 18 13.904 0.204 -3.644 1.00 0.00 H new ATOM 0 HA GLU A 18 14.971 2.660 -4.243 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.857 0.030 -4.155 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.111 0.469 -5.833 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.923 2.674 -4.103 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.715 1.197 -3.591 1.00 0.00 H new ATOM 232 N MET A 19 13.627 1.208 -6.868 1.00 0.00 N ATOM 233 CA MET A 19 13.150 1.443 -8.220 1.00 0.00 C ATOM 234 C MET A 19 12.187 2.631 -8.263 1.00 0.00 C ATOM 235 O MET A 19 12.016 3.258 -9.307 1.00 0.00 O ATOM 236 CB MET A 19 12.438 0.190 -8.735 1.00 0.00 C ATOM 237 CG MET A 19 13.433 -0.949 -8.970 1.00 0.00 C ATOM 238 SD MET A 19 12.648 -2.520 -8.652 1.00 0.00 S ATOM 239 CE MET A 19 14.071 -3.486 -8.174 1.00 0.00 C ATOM 0 H MET A 19 13.412 0.283 -6.495 1.00 0.00 H new ATOM 0 HA MET A 19 14.007 1.671 -8.853 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.683 -0.125 -8.015 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.917 0.420 -9.664 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.799 -0.917 -9.996 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.299 -0.827 -8.319 1.00 0.00 H new ATOM 0 HE1 MET A 19 14.010 -4.474 -8.631 1.00 0.00 H new ATOM 0 HE2 MET A 19 14.980 -2.986 -8.510 1.00 0.00 H new ATOM 0 HE3 MET A 19 14.093 -3.588 -7.089 1.00 0.00 H new ATOM 249 N GLY A 20 11.584 2.905 -7.116 1.00 0.00 N ATOM 250 CA GLY A 20 10.643 4.007 -7.010 1.00 0.00 C ATOM 251 C GLY A 20 9.231 3.496 -6.719 1.00 0.00 C ATOM 252 O GLY A 20 8.247 4.150 -7.063 1.00 0.00 O ATOM 0 H GLY A 20 11.729 2.383 -6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.959 4.685 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.642 4.580 -7.937 1.00 0.00 H new ATOM 256 N PHE A 21 9.175 2.332 -6.088 1.00 0.00 N ATOM 257 CA PHE A 21 7.899 1.726 -5.747 1.00 0.00 C ATOM 258 C PHE A 21 7.505 2.053 -4.306 1.00 0.00 C ATOM 259 O PHE A 21 8.367 2.266 -3.455 1.00 0.00 O ATOM 260 CB PHE A 21 8.072 0.212 -5.885 1.00 0.00 C ATOM 261 CG PHE A 21 7.972 -0.297 -7.325 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.841 -0.078 -8.047 1.00 0.00 C ATOM 263 CD2 PHE A 21 9.016 -0.968 -7.883 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.748 -0.550 -9.383 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.923 -1.440 -9.219 1.00 0.00 C ATOM 266 CZ PHE A 21 7.792 -1.221 -9.940 1.00 0.00 C ATOM 0 H PHE A 21 9.993 1.793 -5.804 1.00 0.00 H new ATOM 0 HA PHE A 21 7.118 2.108 -6.404 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.042 -0.071 -5.477 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.314 -0.287 -5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.013 0.455 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.915 -1.141 -7.310 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.849 -0.376 -9.956 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.751 -1.973 -9.662 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.722 -1.580 -10.956 1.00 0.00 H new ATOM 276 N PRO A 22 6.166 2.083 -4.069 1.00 0.00 N ATOM 277 CA PRO A 22 5.646 2.380 -2.745 1.00 0.00 C ATOM 278 C PRO A 22 5.820 1.184 -1.806 1.00 0.00 C ATOM 279 O PRO A 22 5.572 0.044 -2.195 1.00 0.00 O ATOM 280 CB PRO A 22 4.190 2.753 -2.968 1.00 0.00 C ATOM 281 CG PRO A 22 3.824 2.204 -4.338 1.00 0.00 C ATOM 282 CD PRO A 22 5.115 1.836 -5.052 1.00 0.00 C ATOM 0 HA PRO A 22 6.181 3.194 -2.256 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.554 2.325 -2.193 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.054 3.834 -2.931 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.180 1.330 -4.240 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.269 2.947 -4.911 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.108 0.794 -5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.259 2.442 -5.947 1.00 0.00 H new ATOM 290 N ARG A 23 6.246 1.486 -0.588 1.00 0.00 N ATOM 291 CA ARG A 23 6.456 0.450 0.409 1.00 0.00 C ATOM 292 C ARG A 23 5.239 -0.474 0.479 1.00 0.00 C ATOM 293 O ARG A 23 5.347 -1.671 0.218 1.00 0.00 O ATOM 294 CB ARG A 23 6.707 1.058 1.790 1.00 0.00 C ATOM 295 CG ARG A 23 7.460 0.078 2.692 1.00 0.00 C ATOM 296 CD ARG A 23 8.482 0.810 3.564 1.00 0.00 C ATOM 297 NE ARG A 23 9.769 0.078 3.558 1.00 0.00 N ATOM 298 CZ ARG A 23 10.013 -1.019 4.288 1.00 0.00 C ATOM 299 NH1 ARG A 23 9.060 -1.518 5.086 1.00 0.00 N ATOM 300 NH2 ARG A 23 11.210 -1.616 4.219 1.00 0.00 N ATOM 0 H ARG A 23 6.451 2.433 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 23 7.334 -0.123 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.282 1.978 1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.757 1.326 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.752 -0.456 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.967 -0.669 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.629 1.824 3.193 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.107 0.895 4.584 1.00 0.00 H new ATOM 0 HE ARG A 23 10.517 0.431 2.961 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.149 -1.063 5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.246 -2.353 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.935 -1.236 3.611 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.396 -2.451 4.774 1.00 0.00 H new ATOM 314 N GLY A 24 4.107 0.117 0.834 1.00 0.00 N ATOM 315 CA GLY A 24 2.870 -0.638 0.942 1.00 0.00 C ATOM 316 C GLY A 24 2.774 -1.693 -0.162 1.00 0.00 C ATOM 317 O GLY A 24 2.617 -2.880 0.122 1.00 0.00 O ATOM 0 H GLY A 24 4.021 1.110 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.819 -1.122 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.019 0.040 0.877 1.00 0.00 H new ATOM 321 N ARG A 25 2.872 -1.223 -1.396 1.00 0.00 N ATOM 322 CA ARG A 25 2.797 -2.111 -2.544 1.00 0.00 C ATOM 323 C ARG A 25 3.846 -3.219 -2.426 1.00 0.00 C ATOM 324 O ARG A 25 3.503 -4.386 -2.243 1.00 0.00 O ATOM 325 CB ARG A 25 3.020 -1.345 -3.849 1.00 0.00 C ATOM 326 CG ARG A 25 1.696 -0.823 -4.411 1.00 0.00 C ATOM 327 CD ARG A 25 1.789 -0.611 -5.924 1.00 0.00 C ATOM 328 NE ARG A 25 1.443 -1.863 -6.633 1.00 0.00 N ATOM 329 CZ ARG A 25 1.172 -1.935 -7.943 1.00 0.00 C ATOM 330 NH1 ARG A 25 1.206 -0.826 -8.695 1.00 0.00 N ATOM 331 NH2 ARG A 25 0.868 -3.114 -8.501 1.00 0.00 N ATOM 0 H ARG A 25 3.003 -0.238 -1.627 1.00 0.00 H new ATOM 0 HA ARG A 25 1.799 -2.549 -2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.699 -0.511 -3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.498 -1.997 -4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.898 -1.531 -4.188 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.435 0.116 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.114 0.188 -6.230 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.797 -0.297 -6.194 1.00 0.00 H new ATOM 0 HE ARG A 25 1.409 -2.726 -6.090 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.438 0.072 -8.270 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.000 -0.880 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.843 -3.958 -7.928 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.662 -3.168 -9.498 1.00 0.00 H new ATOM 345 N ALA A 26 5.103 -2.815 -2.534 1.00 0.00 N ATOM 346 CA ALA A 26 6.203 -3.759 -2.442 1.00 0.00 C ATOM 347 C ALA A 26 5.903 -4.780 -1.343 1.00 0.00 C ATOM 348 O ALA A 26 5.799 -5.975 -1.612 1.00 0.00 O ATOM 349 CB ALA A 26 7.508 -3.000 -2.192 1.00 0.00 C ATOM 0 H ALA A 26 5.384 -1.846 -2.684 1.00 0.00 H new ATOM 0 HA ALA A 26 6.318 -4.306 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.333 -3.708 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.691 -2.309 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.431 -2.441 -1.260 1.00 0.00 H new ATOM 355 N GLU A 27 5.772 -4.271 -0.126 1.00 0.00 N ATOM 356 CA GLU A 27 5.486 -5.123 1.015 1.00 0.00 C ATOM 357 C GLU A 27 4.325 -6.067 0.695 1.00 0.00 C ATOM 358 O GLU A 27 4.435 -7.278 0.881 1.00 0.00 O ATOM 359 CB GLU A 27 5.186 -4.288 2.261 1.00 0.00 C ATOM 360 CG GLU A 27 6.461 -3.645 2.811 1.00 0.00 C ATOM 361 CD GLU A 27 6.802 -4.201 4.195 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.299 -3.618 5.180 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.558 -5.195 4.237 1.00 0.00 O ATOM 0 H GLU A 27 5.859 -3.279 0.094 1.00 0.00 H new ATOM 0 HA GLU A 27 6.370 -5.725 1.225 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.460 -3.513 2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.734 -4.919 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.290 -3.829 2.127 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.331 -2.564 2.871 1.00 0.00 H new ATOM 370 N LYS A 28 3.239 -5.477 0.217 1.00 0.00 N ATOM 371 CA LYS A 28 2.059 -6.250 -0.131 1.00 0.00 C ATOM 372 C LYS A 28 2.441 -7.324 -1.151 1.00 0.00 C ATOM 373 O LYS A 28 2.221 -8.512 -0.918 1.00 0.00 O ATOM 374 CB LYS A 28 0.933 -5.327 -0.602 1.00 0.00 C ATOM 375 CG LYS A 28 -0.171 -6.122 -1.301 1.00 0.00 C ATOM 376 CD LYS A 28 -1.329 -5.209 -1.710 1.00 0.00 C ATOM 377 CE LYS A 28 -2.669 -5.937 -1.595 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.792 -4.982 -1.728 1.00 0.00 N ATOM 0 H LYS A 28 3.152 -4.473 0.063 1.00 0.00 H new ATOM 0 HA LYS A 28 1.670 -6.767 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.516 -4.791 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.334 -4.577 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.235 -6.617 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.537 -6.904 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.338 -4.322 -1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.183 -4.868 -2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.741 -6.702 -2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.730 -6.448 -0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.694 -5.493 -1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.731 -4.267 -0.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.741 -4.513 -2.655 1.00 0.00 H new ATOM 392 N ALA A 29 3.005 -6.868 -2.259 1.00 0.00 N ATOM 393 CA ALA A 29 3.420 -7.775 -3.316 1.00 0.00 C ATOM 394 C ALA A 29 4.349 -8.841 -2.731 1.00 0.00 C ATOM 395 O ALA A 29 4.034 -10.030 -2.765 1.00 0.00 O ATOM 396 CB ALA A 29 4.082 -6.979 -4.442 1.00 0.00 C ATOM 0 H ALA A 29 3.185 -5.882 -2.448 1.00 0.00 H new ATOM 0 HA ALA A 29 2.558 -8.287 -3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.393 -7.660 -5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.372 -6.256 -4.843 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.954 -6.453 -4.052 1.00 0.00 H new ATOM 402 N LEU A 30 5.475 -8.378 -2.210 1.00 0.00 N ATOM 403 CA LEU A 30 6.452 -9.276 -1.619 1.00 0.00 C ATOM 404 C LEU A 30 5.724 -10.373 -0.838 1.00 0.00 C ATOM 405 O LEU A 30 5.939 -11.559 -1.080 1.00 0.00 O ATOM 406 CB LEU A 30 7.463 -8.492 -0.780 1.00 0.00 C ATOM 407 CG LEU A 30 8.800 -8.184 -1.456 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.363 -9.427 -2.150 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.669 -7.001 -2.418 1.00 0.00 C ATOM 0 H LEU A 30 5.733 -7.391 -2.185 1.00 0.00 H new ATOM 0 HA LEU A 30 7.034 -9.770 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.004 -7.550 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.661 -9.054 0.133 1.00 0.00 H new ATOM 0 HG LEU A 30 9.514 -7.894 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.314 -9.181 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.517 -10.216 -1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.659 -9.771 -2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.634 -6.803 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.935 -7.238 -3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.345 -6.118 -1.867 1.00 0.00 H new ATOM 421 N ALA A 31 4.877 -9.936 0.082 1.00 0.00 N ATOM 422 CA ALA A 31 4.115 -10.865 0.899 1.00 0.00 C ATOM 423 C ALA A 31 3.298 -11.785 -0.009 1.00 0.00 C ATOM 424 O ALA A 31 3.399 -13.007 0.086 1.00 0.00 O ATOM 425 CB ALA A 31 3.237 -10.083 1.879 1.00 0.00 C ATOM 0 H ALA A 31 4.702 -8.951 0.280 1.00 0.00 H new ATOM 0 HA ALA A 31 4.783 -11.493 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.666 -10.780 2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.867 -9.468 2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.552 -9.443 1.323 1.00 0.00 H new ATOM 431 N LEU A 32 2.506 -11.163 -0.870 1.00 0.00 N ATOM 432 CA LEU A 32 1.671 -11.911 -1.795 1.00 0.00 C ATOM 433 C LEU A 32 2.506 -13.011 -2.453 1.00 0.00 C ATOM 434 O LEU A 32 2.041 -14.138 -2.611 1.00 0.00 O ATOM 435 CB LEU A 32 1.000 -10.967 -2.794 1.00 0.00 C ATOM 436 CG LEU A 32 -0.288 -10.291 -2.318 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.368 -8.849 -2.822 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.517 -11.108 -2.719 1.00 0.00 C ATOM 0 H LEU A 32 2.425 -10.149 -0.947 1.00 0.00 H new ATOM 0 HA LEU A 32 0.858 -12.403 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.715 -10.191 -3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.778 -11.529 -3.701 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.271 -10.251 -1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.292 -8.391 -2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.484 -8.284 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.352 -8.843 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.418 -10.605 -2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.553 -11.202 -3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.457 -12.100 -2.270 1.00 0.00 H new ATOM 450 N THR A 33 3.726 -12.644 -2.819 1.00 0.00 N ATOM 451 CA THR A 33 4.630 -13.586 -3.457 1.00 0.00 C ATOM 452 C THR A 33 5.473 -14.312 -2.406 1.00 0.00 C ATOM 453 O THR A 33 6.628 -14.652 -2.658 1.00 0.00 O ATOM 454 CB THR A 33 5.467 -12.818 -4.482 1.00 0.00 C ATOM 455 OG1 THR A 33 6.456 -12.157 -3.697 1.00 0.00 O ATOM 456 CG2 THR A 33 4.687 -11.676 -5.137 1.00 0.00 C ATOM 0 H THR A 33 4.109 -11.708 -2.686 1.00 0.00 H new ATOM 0 HA THR A 33 4.081 -14.366 -3.983 1.00 0.00 H new ATOM 0 HB THR A 33 5.819 -13.505 -5.251 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.091 -11.960 -2.809 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.327 -11.164 -5.856 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.814 -12.079 -5.651 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.364 -10.970 -4.372 1.00 0.00 H new ATOM 464 N GLY A 34 4.862 -14.527 -1.250 1.00 0.00 N ATOM 465 CA GLY A 34 5.541 -15.207 -0.160 1.00 0.00 C ATOM 466 C GLY A 34 7.018 -14.812 -0.104 1.00 0.00 C ATOM 467 O GLY A 34 7.885 -15.664 0.084 1.00 0.00 O ATOM 0 H GLY A 34 3.904 -14.242 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.058 -14.959 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.454 -16.286 -0.289 1.00 0.00 H new ATOM 471 N ASN A 35 7.259 -13.520 -0.270 1.00 0.00 N ATOM 472 CA ASN A 35 8.616 -13.002 -0.241 1.00 0.00 C ATOM 473 C ASN A 35 9.542 -13.966 -0.985 1.00 0.00 C ATOM 474 O ASN A 35 10.440 -14.556 -0.387 1.00 0.00 O ATOM 475 CB ASN A 35 9.125 -12.872 1.196 1.00 0.00 C ATOM 476 CG ASN A 35 8.104 -12.149 2.076 1.00 0.00 C ATOM 477 OD1 ASN A 35 7.291 -12.755 2.755 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.191 -10.823 2.028 1.00 0.00 N ATOM 0 H ASN A 35 6.537 -12.816 -0.425 1.00 0.00 H new ATOM 0 HA ASN A 35 8.612 -12.019 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.327 -13.862 1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.068 -12.326 1.203 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.554 -10.250 2.581 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.895 -10.379 1.438 1.00 0.00 H new ATOM 485 N GLN A 36 9.291 -14.097 -2.280 1.00 0.00 N ATOM 486 CA GLN A 36 10.090 -14.980 -3.112 1.00 0.00 C ATOM 487 C GLN A 36 11.350 -14.258 -3.594 1.00 0.00 C ATOM 488 O GLN A 36 12.437 -14.834 -3.600 1.00 0.00 O ATOM 489 CB GLN A 36 9.274 -15.507 -4.294 1.00 0.00 C ATOM 490 CG GLN A 36 8.482 -16.755 -3.900 1.00 0.00 C ATOM 491 CD GLN A 36 8.761 -17.909 -4.866 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.554 -18.797 -4.600 1.00 0.00 O ATOM 493 NE2 GLN A 36 8.067 -17.845 -5.998 1.00 0.00 N ATOM 0 H GLN A 36 8.545 -13.606 -2.773 1.00 0.00 H new ATOM 0 HA GLN A 36 10.393 -15.838 -2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.590 -14.733 -4.642 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.940 -15.742 -5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.747 -17.053 -2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.416 -16.528 -3.897 1.00 0.00 H new ATOM 0 HE21 GLN A 36 7.419 -17.073 -6.156 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.182 -18.568 -6.708 1.00 0.00 H new ATOM 502 N GLY A 37 11.163 -13.006 -3.986 1.00 0.00 N ATOM 503 CA GLY A 37 12.271 -12.199 -4.469 1.00 0.00 C ATOM 504 C GLY A 37 11.767 -10.915 -5.130 1.00 0.00 C ATOM 505 O GLY A 37 10.588 -10.580 -5.024 1.00 0.00 O ATOM 0 H GLY A 37 10.261 -12.531 -3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.933 -11.950 -3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.859 -12.774 -5.184 1.00 0.00 H new ATOM 509 N ILE A 38 12.685 -10.231 -5.797 1.00 0.00 N ATOM 510 CA ILE A 38 12.348 -8.990 -6.475 1.00 0.00 C ATOM 511 C ILE A 38 11.382 -9.288 -7.623 1.00 0.00 C ATOM 512 O ILE A 38 10.240 -8.829 -7.614 1.00 0.00 O ATOM 513 CB ILE A 38 13.617 -8.258 -6.913 1.00 0.00 C ATOM 514 CG1 ILE A 38 14.424 -7.785 -5.702 1.00 0.00 C ATOM 515 CG2 ILE A 38 13.285 -7.107 -7.865 1.00 0.00 C ATOM 516 CD1 ILE A 38 13.761 -6.576 -5.040 1.00 0.00 C ATOM 0 H ILE A 38 13.662 -10.512 -5.883 1.00 0.00 H new ATOM 0 HA ILE A 38 11.835 -8.310 -5.795 1.00 0.00 H new ATOM 0 HB ILE A 38 14.243 -8.961 -7.463 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.512 -8.597 -4.980 1.00 0.00 H new ATOM 0 HG13 ILE A 38 15.435 -7.524 -6.014 1.00 0.00 H new ATOM 0 HG21 ILE A 38 14.205 -6.603 -8.161 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.785 -7.500 -8.750 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.628 -6.397 -7.362 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.355 -6.260 -4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 38 13.696 -5.758 -5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.759 -6.847 -4.708 1.00 0.00 H new ATOM 528 N GLU A 39 11.875 -10.054 -8.585 1.00 0.00 N ATOM 529 CA GLU A 39 11.069 -10.418 -9.738 1.00 0.00 C ATOM 530 C GLU A 39 9.717 -10.973 -9.288 1.00 0.00 C ATOM 531 O GLU A 39 8.670 -10.466 -9.688 1.00 0.00 O ATOM 532 CB GLU A 39 11.806 -11.424 -10.626 1.00 0.00 C ATOM 533 CG GLU A 39 12.960 -10.753 -11.373 1.00 0.00 C ATOM 534 CD GLU A 39 13.476 -11.647 -12.503 1.00 0.00 C ATOM 535 OE1 GLU A 39 12.627 -12.326 -13.121 1.00 0.00 O ATOM 536 OE2 GLU A 39 14.706 -11.632 -12.722 1.00 0.00 O ATOM 0 H GLU A 39 12.822 -10.433 -8.590 1.00 0.00 H new ATOM 0 HA GLU A 39 10.892 -9.520 -10.330 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.190 -12.241 -10.015 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.110 -11.861 -11.342 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.627 -9.799 -11.782 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.771 -10.536 -10.677 1.00 0.00 H new ATOM 543 N ALA A 40 9.782 -12.006 -8.460 1.00 0.00 N ATOM 544 CA ALA A 40 8.576 -12.634 -7.951 1.00 0.00 C ATOM 545 C ALA A 40 7.547 -11.554 -7.612 1.00 0.00 C ATOM 546 O ALA A 40 6.411 -11.605 -8.081 1.00 0.00 O ATOM 547 CB ALA A 40 8.925 -13.505 -6.742 1.00 0.00 C ATOM 0 H ALA A 40 10.652 -12.423 -8.129 1.00 0.00 H new ATOM 0 HA ALA A 40 8.135 -13.285 -8.706 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.020 -13.977 -6.360 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.636 -14.275 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.368 -12.885 -5.963 1.00 0.00 H new ATOM 553 N ALA A 41 7.982 -10.600 -6.802 1.00 0.00 N ATOM 554 CA ALA A 41 7.113 -9.509 -6.396 1.00 0.00 C ATOM 555 C ALA A 41 6.698 -8.706 -7.630 1.00 0.00 C ATOM 556 O ALA A 41 5.513 -8.619 -7.949 1.00 0.00 O ATOM 557 CB ALA A 41 7.828 -8.647 -5.353 1.00 0.00 C ATOM 0 H ALA A 41 8.925 -10.560 -6.416 1.00 0.00 H new ATOM 0 HA ALA A 41 6.205 -9.895 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.176 -7.828 -5.049 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.075 -9.257 -4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.744 -8.241 -5.783 1.00 0.00 H new ATOM 563 N MET A 42 7.697 -8.140 -8.291 1.00 0.00 N ATOM 564 CA MET A 42 7.451 -7.347 -9.484 1.00 0.00 C ATOM 565 C MET A 42 6.373 -7.992 -10.358 1.00 0.00 C ATOM 566 O MET A 42 5.392 -7.345 -10.719 1.00 0.00 O ATOM 567 CB MET A 42 8.747 -7.215 -10.286 1.00 0.00 C ATOM 568 CG MET A 42 9.472 -5.912 -9.944 1.00 0.00 C ATOM 569 SD MET A 42 9.887 -5.033 -11.441 1.00 0.00 S ATOM 570 CE MET A 42 11.657 -4.913 -11.250 1.00 0.00 C ATOM 0 H MET A 42 8.678 -8.215 -8.023 1.00 0.00 H new ATOM 0 HA MET A 42 7.102 -6.361 -9.177 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.398 -8.064 -10.075 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.523 -7.242 -11.352 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.840 -5.290 -9.311 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.377 -6.128 -9.377 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.011 -3.989 -11.708 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.909 -4.912 -10.190 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.134 -5.764 -11.735 1.00 0.00 H new ATOM 580 N ASP A 43 6.593 -9.260 -10.673 1.00 0.00 N ATOM 581 CA ASP A 43 5.653 -10.000 -11.498 1.00 0.00 C ATOM 582 C ASP A 43 4.225 -9.646 -11.079 1.00 0.00 C ATOM 583 O ASP A 43 3.361 -9.427 -11.927 1.00 0.00 O ATOM 584 CB ASP A 43 5.836 -11.509 -11.325 1.00 0.00 C ATOM 585 CG ASP A 43 6.357 -12.244 -12.562 1.00 0.00 C ATOM 586 OD1 ASP A 43 7.395 -11.794 -13.094 1.00 0.00 O ATOM 587 OD2 ASP A 43 5.706 -13.238 -12.947 1.00 0.00 O ATOM 0 H ASP A 43 7.408 -9.794 -10.372 1.00 0.00 H new ATOM 0 HA ASP A 43 5.835 -9.732 -12.539 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.526 -11.684 -10.500 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.879 -11.945 -11.038 1.00 0.00 H new ATOM 592 N TRP A 44 4.020 -9.601 -9.771 1.00 0.00 N ATOM 593 CA TRP A 44 2.711 -9.278 -9.229 1.00 0.00 C ATOM 594 C TRP A 44 2.391 -7.828 -9.600 1.00 0.00 C ATOM 595 O TRP A 44 1.413 -7.563 -10.296 1.00 0.00 O ATOM 596 CB TRP A 44 2.663 -9.534 -7.721 1.00 0.00 C ATOM 597 CG TRP A 44 1.275 -9.359 -7.104 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.340 -10.296 -6.897 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.698 -8.128 -6.619 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.793 -9.761 -6.316 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.567 -8.401 -6.142 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.229 -6.826 -6.584 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.408 -7.424 -5.595 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.376 -5.861 -6.035 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.900 -6.120 -5.550 1.00 0.00 C ATOM 0 H TRP A 44 4.739 -9.783 -9.070 1.00 0.00 H new ATOM 0 HA TRP A 44 1.945 -9.925 -9.658 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.012 -10.548 -7.524 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.358 -8.856 -7.225 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.458 -11.339 -7.152 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.639 -10.270 -6.062 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.217 -6.589 -6.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.395 -7.663 -5.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.735 -4.844 -5.985 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.497 -5.319 -5.140 1.00 0.00 H new ATOM 616 N LEU A 45 3.235 -6.927 -9.117 1.00 0.00 N ATOM 617 CA LEU A 45 3.054 -5.511 -9.389 1.00 0.00 C ATOM 618 C LEU A 45 2.739 -5.318 -10.874 1.00 0.00 C ATOM 619 O LEU A 45 1.747 -4.679 -11.223 1.00 0.00 O ATOM 620 CB LEU A 45 4.269 -4.714 -8.910 1.00 0.00 C ATOM 621 CG LEU A 45 4.588 -4.812 -7.416 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.073 -4.553 -7.155 1.00 0.00 C ATOM 623 CD2 LEU A 45 3.692 -3.878 -6.602 1.00 0.00 C ATOM 0 H LEU A 45 4.045 -7.150 -8.539 1.00 0.00 H new ATOM 0 HA LEU A 45 2.204 -5.121 -8.829 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.142 -5.048 -9.471 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.112 -3.665 -9.160 1.00 0.00 H new ATOM 0 HG LEU A 45 4.376 -5.829 -7.087 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.273 -4.629 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.671 -5.292 -7.689 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.335 -3.554 -7.503 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.939 -3.967 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.849 -2.849 -6.926 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.648 -4.151 -6.755 1.00 0.00 H new ATOM 635 N MET A 46 3.601 -5.881 -11.708 1.00 0.00 N ATOM 636 CA MET A 46 3.427 -5.778 -13.146 1.00 0.00 C ATOM 637 C MET A 46 2.011 -6.187 -13.558 1.00 0.00 C ATOM 638 O MET A 46 1.444 -5.621 -14.491 1.00 0.00 O ATOM 639 CB MET A 46 4.443 -6.680 -13.849 1.00 0.00 C ATOM 640 CG MET A 46 5.844 -6.067 -13.802 1.00 0.00 C ATOM 641 SD MET A 46 5.930 -4.654 -14.889 1.00 0.00 S ATOM 642 CE MET A 46 5.919 -3.336 -13.686 1.00 0.00 C ATOM 0 H MET A 46 4.422 -6.410 -11.415 1.00 0.00 H new ATOM 0 HA MET A 46 3.585 -4.740 -13.439 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.455 -7.661 -13.373 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.143 -6.833 -14.886 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.084 -5.767 -12.782 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.585 -6.810 -14.098 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.296 -2.518 -14.048 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.518 -3.707 -12.743 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.936 -2.977 -13.531 1.00 0.00 H new