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 USER MOD Single : A 15 SER OG : rot 82:sc= 1.08 USER MOD Single : A 19 MET CE :methyl -139:sc= -0.922 (180deg=-1.8) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -85:sc= 0.669 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -4.43! C(o=-4.4!,f=-9.1!) USER MOD Single : A 42 MET CE :methyl -150:sc= -0.212 (180deg=-1.12) USER MOD Single : A 46 MET CE :methyl -153:sc= -0.131 (180deg=-0.498) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.401 -3.227 0.053 1.00 0.00 N ATOM 92 CA LEU A 10 19.083 -3.520 1.440 1.00 0.00 C ATOM 93 C LEU A 10 18.463 -4.916 1.533 1.00 0.00 C ATOM 94 O LEU A 10 19.045 -5.820 2.129 1.00 0.00 O ATOM 95 CB LEU A 10 18.206 -2.416 2.035 1.00 0.00 C ATOM 96 CG LEU A 10 18.236 -1.071 1.307 1.00 0.00 C ATOM 97 CD1 LEU A 10 17.577 0.023 2.149 1.00 0.00 C ATOM 98 CD2 LEU A 10 19.664 -0.699 0.900 1.00 0.00 C ATOM 0 HA LEU A 10 19.990 -3.533 2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.176 -2.771 2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.511 -2.254 3.069 1.00 0.00 H new ATOM 0 HG LEU A 10 17.654 -1.166 0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.612 0.969 1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.539 -0.245 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.110 0.126 3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.657 0.261 0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.289 -0.628 1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 10 20.064 -1.465 0.235 1.00 0.00 H new ATOM 110 N THR A 11 17.288 -5.047 0.933 1.00 0.00 N ATOM 111 CA THR A 11 16.582 -6.317 0.940 1.00 0.00 C ATOM 112 C THR A 11 15.684 -6.434 -0.292 1.00 0.00 C ATOM 113 O THR A 11 15.911 -5.761 -1.297 1.00 0.00 O ATOM 114 CB THR A 11 15.819 -6.426 2.261 1.00 0.00 C ATOM 115 OG1 THR A 11 14.931 -5.312 2.242 1.00 0.00 O ATOM 116 CG2 THR A 11 16.712 -6.170 3.477 1.00 0.00 C ATOM 0 H THR A 11 16.808 -4.295 0.439 1.00 0.00 H new ATOM 0 HA THR A 11 17.275 -7.156 0.879 1.00 0.00 H new ATOM 0 HB THR A 11 15.373 -7.417 2.341 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.395 -5.307 3.063 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.121 -6.260 4.388 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.520 -6.901 3.495 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.132 -5.166 3.415 1.00 0.00 H new ATOM 124 N ALA A 12 14.683 -7.294 -0.176 1.00 0.00 N ATOM 125 CA ALA A 12 13.749 -7.509 -1.268 1.00 0.00 C ATOM 126 C ALA A 12 12.766 -6.338 -1.330 1.00 0.00 C ATOM 127 O ALA A 12 12.370 -5.912 -2.414 1.00 0.00 O ATOM 128 CB ALA A 12 13.044 -8.853 -1.081 1.00 0.00 C ATOM 0 H ALA A 12 14.498 -7.851 0.658 1.00 0.00 H new ATOM 0 HA ALA A 12 14.276 -7.548 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.344 -9.014 -1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.783 -9.654 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.502 -8.851 -0.135 1.00 0.00 H new ATOM 134 N LEU A 13 12.399 -5.852 -0.153 1.00 0.00 N ATOM 135 CA LEU A 13 11.470 -4.739 -0.060 1.00 0.00 C ATOM 136 C LEU A 13 12.159 -3.462 -0.546 1.00 0.00 C ATOM 137 O LEU A 13 11.747 -2.872 -1.544 1.00 0.00 O ATOM 138 CB LEU A 13 10.904 -4.631 1.358 1.00 0.00 C ATOM 139 CG LEU A 13 9.385 -4.487 1.465 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.860 -3.460 0.459 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.693 -5.843 1.313 1.00 0.00 C ATOM 0 H LEU A 13 12.728 -6.209 0.744 1.00 0.00 H new ATOM 0 HA LEU A 13 10.611 -4.905 -0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.205 -5.517 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.366 -3.774 1.848 1.00 0.00 H new ATOM 0 HG LEU A 13 9.147 -4.114 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.778 -3.377 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.318 -2.491 0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.110 -3.780 -0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.614 -5.712 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.936 -6.268 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.036 -6.517 2.098 1.00 0.00 H new ATOM 153 N GLU A 14 13.196 -3.074 0.181 1.00 0.00 N ATOM 154 CA GLU A 14 13.946 -1.878 -0.163 1.00 0.00 C ATOM 155 C GLU A 14 14.342 -1.908 -1.641 1.00 0.00 C ATOM 156 O GLU A 14 14.037 -0.979 -2.388 1.00 0.00 O ATOM 157 CB GLU A 14 15.177 -1.726 0.731 1.00 0.00 C ATOM 158 CG GLU A 14 14.775 -1.605 2.202 1.00 0.00 C ATOM 159 CD GLU A 14 13.978 -0.322 2.449 1.00 0.00 C ATOM 160 OE1 GLU A 14 12.751 -0.361 2.210 1.00 0.00 O ATOM 161 OE2 GLU A 14 14.613 0.669 2.870 1.00 0.00 O ATOM 0 H GLU A 14 13.535 -3.567 1.007 1.00 0.00 H new ATOM 0 HA GLU A 14 13.307 -1.011 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.835 -2.585 0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.742 -0.843 0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.178 -2.470 2.492 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.667 -1.609 2.828 1.00 0.00 H new ATOM 168 N SER A 15 15.015 -2.984 -2.019 1.00 0.00 N ATOM 169 CA SER A 15 15.456 -3.147 -3.394 1.00 0.00 C ATOM 170 C SER A 15 14.392 -2.608 -4.352 1.00 0.00 C ATOM 171 O SER A 15 14.709 -1.885 -5.295 1.00 0.00 O ATOM 172 CB SER A 15 15.757 -4.614 -3.706 1.00 0.00 C ATOM 173 OG SER A 15 17.054 -5.000 -3.259 1.00 0.00 O ATOM 0 H SER A 15 15.266 -3.752 -1.397 1.00 0.00 H new ATOM 0 HA SER A 15 16.377 -2.579 -3.527 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.007 -5.247 -3.232 1.00 0.00 H new ATOM 0 HB3 SER A 15 15.680 -4.779 -4.781 1.00 0.00 H new ATOM 0 HG SER A 15 17.021 -5.210 -2.302 1.00 0.00 H new ATOM 179 N LEU A 16 13.150 -2.982 -4.077 1.00 0.00 N ATOM 180 CA LEU A 16 12.038 -2.546 -4.903 1.00 0.00 C ATOM 181 C LEU A 16 11.828 -1.042 -4.716 1.00 0.00 C ATOM 182 O LEU A 16 11.863 -0.281 -5.682 1.00 0.00 O ATOM 183 CB LEU A 16 10.791 -3.382 -4.607 1.00 0.00 C ATOM 184 CG LEU A 16 10.817 -4.827 -5.109 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.403 -5.407 -5.185 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.551 -4.928 -6.448 1.00 0.00 C ATOM 0 H LEU A 16 12.890 -3.582 -3.294 1.00 0.00 H new ATOM 0 HA LEU A 16 12.260 -2.709 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.635 -3.396 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.929 -2.881 -5.047 1.00 0.00 H new ATOM 0 HG LEU A 16 11.373 -5.429 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.450 -6.435 -5.545 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.949 -5.390 -4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.801 -4.810 -5.870 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.556 -5.965 -6.783 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.044 -4.310 -7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.577 -4.581 -6.327 1.00 0.00 H new ATOM 198 N ILE A 17 11.615 -0.657 -3.466 1.00 0.00 N ATOM 199 CA ILE A 17 11.401 0.742 -3.140 1.00 0.00 C ATOM 200 C ILE A 17 12.466 1.593 -3.834 1.00 0.00 C ATOM 201 O ILE A 17 12.222 2.753 -4.163 1.00 0.00 O ATOM 202 CB ILE A 17 11.351 0.937 -1.623 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.151 0.208 -1.015 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.362 2.424 -1.261 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.280 0.112 0.506 1.00 0.00 C ATOM 0 H ILE A 17 11.586 -1.290 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 17 10.433 1.076 -3.514 1.00 0.00 H new ATOM 0 HB ILE A 17 12.249 0.494 -1.192 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.232 0.735 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.075 -0.793 -1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.326 2.535 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.273 2.885 -1.643 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.495 2.913 -1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.414 -0.411 0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.187 -0.436 0.760 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.331 1.115 0.931 1.00 0.00 H new ATOM 217 N GLU A 18 13.625 0.983 -4.037 1.00 0.00 N ATOM 218 CA GLU A 18 14.728 1.670 -4.686 1.00 0.00 C ATOM 219 C GLU A 18 14.354 2.032 -6.125 1.00 0.00 C ATOM 220 O GLU A 18 14.717 3.101 -6.614 1.00 0.00 O ATOM 221 CB GLU A 18 16.001 0.822 -4.647 1.00 0.00 C ATOM 222 CG GLU A 18 17.067 1.474 -3.764 1.00 0.00 C ATOM 223 CD GLU A 18 17.970 2.396 -4.585 1.00 0.00 C ATOM 224 OE1 GLU A 18 17.543 2.762 -5.701 1.00 0.00 O ATOM 225 OE2 GLU A 18 19.067 2.715 -4.077 1.00 0.00 O ATOM 0 H GLU A 18 13.824 0.021 -3.763 1.00 0.00 H new ATOM 0 HA GLU A 18 14.928 2.592 -4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.768 -0.173 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.389 0.695 -5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.587 2.044 -2.968 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.669 0.702 -3.285 1.00 0.00 H new ATOM 232 N MET A 19 13.634 1.121 -6.763 1.00 0.00 N ATOM 233 CA MET A 19 13.208 1.332 -8.136 1.00 0.00 C ATOM 234 C MET A 19 12.261 2.529 -8.239 1.00 0.00 C ATOM 235 O MET A 19 12.141 3.141 -9.300 1.00 0.00 O ATOM 236 CB MET A 19 12.500 0.076 -8.649 1.00 0.00 C ATOM 237 CG MET A 19 13.510 -1.014 -9.012 1.00 0.00 C ATOM 238 SD MET A 19 12.812 -2.625 -8.692 1.00 0.00 S ATOM 239 CE MET A 19 14.276 -3.497 -8.158 1.00 0.00 C ATOM 0 H MET A 19 13.335 0.235 -6.355 1.00 0.00 H new ATOM 0 HA MET A 19 14.090 1.537 -8.743 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.816 -0.297 -7.887 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.898 0.325 -9.523 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.785 -0.930 -10.063 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.423 -0.883 -8.432 1.00 0.00 H new ATOM 0 HE1 MET A 19 14.279 -4.499 -8.586 1.00 0.00 H new ATOM 0 HE2 MET A 19 15.163 -2.957 -8.491 1.00 0.00 H new ATOM 0 HE3 MET A 19 14.281 -3.567 -7.070 1.00 0.00 H new ATOM 249 N GLY A 20 11.614 2.829 -7.122 1.00 0.00 N ATOM 250 CA GLY A 20 10.683 3.943 -7.074 1.00 0.00 C ATOM 251 C GLY A 20 9.254 3.452 -6.832 1.00 0.00 C ATOM 252 O GLY A 20 8.293 4.105 -7.236 1.00 0.00 O ATOM 0 H GLY A 20 11.716 2.320 -6.244 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.974 4.631 -6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.727 4.499 -8.010 1.00 0.00 H new ATOM 256 N PHE A 21 9.159 2.307 -6.173 1.00 0.00 N ATOM 257 CA PHE A 21 7.864 1.721 -5.872 1.00 0.00 C ATOM 258 C PHE A 21 7.429 2.056 -4.444 1.00 0.00 C ATOM 259 O PHE A 21 8.268 2.266 -3.569 1.00 0.00 O ATOM 260 CB PHE A 21 8.017 0.205 -6.004 1.00 0.00 C ATOM 261 CG PHE A 21 7.926 -0.307 -7.443 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.763 -0.182 -8.137 1.00 0.00 C ATOM 263 CD2 PHE A 21 9.008 -0.887 -8.028 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.679 -0.657 -9.473 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.924 -1.362 -9.364 1.00 0.00 C ATOM 266 CZ PHE A 21 7.761 -1.237 -10.058 1.00 0.00 C ATOM 0 H PHE A 21 9.958 1.769 -5.839 1.00 0.00 H new ATOM 0 HA PHE A 21 7.110 2.114 -6.554 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.978 -0.091 -5.584 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.245 -0.281 -5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.904 0.278 -7.672 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.931 -0.986 -7.477 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.756 -0.558 -10.024 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.783 -1.822 -9.829 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.697 -1.598 -11.074 1.00 0.00 H new ATOM 276 N PRO A 22 6.084 2.095 -4.247 1.00 0.00 N ATOM 277 CA PRO A 22 5.527 2.400 -2.940 1.00 0.00 C ATOM 278 C PRO A 22 5.666 1.207 -1.993 1.00 0.00 C ATOM 279 O PRO A 22 5.419 0.067 -2.384 1.00 0.00 O ATOM 280 CB PRO A 22 4.080 2.781 -3.207 1.00 0.00 C ATOM 281 CG PRO A 22 3.752 2.230 -4.585 1.00 0.00 C ATOM 282 CD PRO A 22 5.061 1.850 -5.260 1.00 0.00 C ATOM 0 HA PRO A 22 6.052 3.213 -2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.419 2.359 -2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.949 3.863 -3.177 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.099 1.361 -4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.220 2.975 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.056 0.806 -5.574 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.235 2.451 -6.153 1.00 0.00 H new ATOM 290 N ARG A 23 6.061 1.509 -0.765 1.00 0.00 N ATOM 291 CA ARG A 23 6.236 0.476 0.241 1.00 0.00 C ATOM 292 C ARG A 23 4.988 -0.406 0.319 1.00 0.00 C ATOM 293 O ARG A 23 5.066 -1.617 0.121 1.00 0.00 O ATOM 294 CB ARG A 23 6.507 1.087 1.618 1.00 0.00 C ATOM 295 CG ARG A 23 6.908 0.009 2.627 1.00 0.00 C ATOM 296 CD ARG A 23 8.055 0.491 3.517 1.00 0.00 C ATOM 297 NE ARG A 23 8.254 -0.451 4.641 1.00 0.00 N ATOM 298 CZ ARG A 23 7.419 -0.567 5.682 1.00 0.00 C ATOM 299 NH1 ARG A 23 6.323 0.201 5.750 1.00 0.00 N ATOM 300 NH2 ARG A 23 7.680 -1.449 6.656 1.00 0.00 N ATOM 0 H ARG A 23 6.265 2.455 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 23 7.095 -0.128 -0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.300 1.830 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.616 1.607 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.049 -0.253 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.209 -0.895 2.098 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.971 0.571 2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.834 1.487 3.901 1.00 0.00 H new ATOM 0 HE ARG A 23 9.079 -1.050 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.125 0.874 5.009 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.687 0.113 6.543 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.515 -2.033 6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.044 -1.537 7.448 1.00 0.00 H new ATOM 314 N GLY A 24 3.866 0.236 0.608 1.00 0.00 N ATOM 315 CA GLY A 24 2.603 -0.474 0.714 1.00 0.00 C ATOM 316 C GLY A 24 2.505 -1.580 -0.339 1.00 0.00 C ATOM 317 O GLY A 24 2.224 -2.731 -0.011 1.00 0.00 O ATOM 0 H GLY A 24 3.805 1.241 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.507 -0.906 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.777 0.226 0.589 1.00 0.00 H new ATOM 321 N ARG A 25 2.743 -1.190 -1.583 1.00 0.00 N ATOM 322 CA ARG A 25 2.685 -2.134 -2.686 1.00 0.00 C ATOM 323 C ARG A 25 3.747 -3.222 -2.510 1.00 0.00 C ATOM 324 O ARG A 25 3.417 -4.383 -2.276 1.00 0.00 O ATOM 325 CB ARG A 25 2.905 -1.428 -4.026 1.00 0.00 C ATOM 326 CG ARG A 25 1.572 -1.136 -4.717 1.00 0.00 C ATOM 327 CD ARG A 25 1.785 -0.334 -6.003 1.00 0.00 C ATOM 328 NE ARG A 25 0.836 0.801 -6.054 1.00 0.00 N ATOM 329 CZ ARG A 25 0.473 1.427 -7.182 1.00 0.00 C ATOM 330 NH1 ARG A 25 0.979 1.033 -8.359 1.00 0.00 N ATOM 331 NH2 ARG A 25 -0.394 2.447 -7.133 1.00 0.00 N ATOM 0 H ARG A 25 2.976 -0.234 -1.851 1.00 0.00 H new ATOM 0 HA ARG A 25 1.693 -2.586 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.447 -0.496 -3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.525 -2.050 -4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.065 -2.073 -4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.922 -0.580 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.810 0.036 -6.046 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.642 -0.978 -6.871 1.00 0.00 H new ATOM 0 HE ARG A 25 0.433 1.127 -5.175 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.640 0.257 -8.396 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.703 1.509 -9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.778 2.747 -6.237 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.670 2.923 -7.992 1.00 0.00 H new ATOM 345 N ALA A 26 4.999 -2.807 -2.630 1.00 0.00 N ATOM 346 CA ALA A 26 6.111 -3.731 -2.487 1.00 0.00 C ATOM 347 C ALA A 26 5.823 -4.693 -1.332 1.00 0.00 C ATOM 348 O ALA A 26 5.739 -5.904 -1.535 1.00 0.00 O ATOM 349 CB ALA A 26 7.407 -2.944 -2.280 1.00 0.00 C ATOM 0 H ALA A 26 5.268 -1.843 -2.825 1.00 0.00 H new ATOM 0 HA ALA A 26 6.233 -4.327 -3.391 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.241 -3.638 -2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.581 -2.297 -3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.323 -2.335 -1.380 1.00 0.00 H new ATOM 355 N GLU A 27 5.680 -4.119 -0.147 1.00 0.00 N ATOM 356 CA GLU A 27 5.403 -4.911 1.040 1.00 0.00 C ATOM 357 C GLU A 27 4.291 -5.922 0.756 1.00 0.00 C ATOM 358 O GLU A 27 4.446 -7.112 1.021 1.00 0.00 O ATOM 359 CB GLU A 27 5.040 -4.014 2.225 1.00 0.00 C ATOM 360 CG GLU A 27 6.265 -3.247 2.728 1.00 0.00 C ATOM 361 CD GLU A 27 6.914 -3.967 3.911 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.915 -5.217 3.884 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.396 -3.252 4.816 1.00 0.00 O ATOM 0 H GLU A 27 5.751 -3.115 0.017 1.00 0.00 H new ATOM 0 HA GLU A 27 6.306 -5.460 1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.263 -3.310 1.928 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.629 -4.620 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.989 -3.141 1.920 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.971 -2.241 3.027 1.00 0.00 H new ATOM 370 N LYS A 28 3.192 -5.410 0.220 1.00 0.00 N ATOM 371 CA LYS A 28 2.054 -6.253 -0.103 1.00 0.00 C ATOM 372 C LYS A 28 2.526 -7.440 -0.944 1.00 0.00 C ATOM 373 O LYS A 28 2.602 -8.564 -0.450 1.00 0.00 O ATOM 374 CB LYS A 28 0.949 -5.430 -0.767 1.00 0.00 C ATOM 375 CG LYS A 28 -0.399 -6.148 -0.677 1.00 0.00 C ATOM 376 CD LYS A 28 -1.255 -5.866 -1.914 1.00 0.00 C ATOM 377 CE LYS A 28 -2.722 -6.216 -1.657 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.571 -5.010 -1.778 1.00 0.00 N ATOM 0 H LYS A 28 3.066 -4.422 0.002 1.00 0.00 H new ATOM 0 HA LYS A 28 1.613 -6.662 0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.878 -4.454 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.201 -5.252 -1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.237 -7.222 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.929 -5.823 0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.171 -4.814 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.882 -6.445 -2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.052 -6.973 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.830 -6.646 -0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.564 -5.265 -1.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.266 -4.300 -1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.481 -4.617 -2.736 1.00 0.00 H new ATOM 392 N ALA A 29 2.832 -7.150 -2.200 1.00 0.00 N ATOM 393 CA ALA A 29 3.295 -8.180 -3.115 1.00 0.00 C ATOM 394 C ALA A 29 4.289 -9.090 -2.390 1.00 0.00 C ATOM 395 O ALA A 29 3.999 -10.259 -2.142 1.00 0.00 O ATOM 396 CB ALA A 29 3.903 -7.525 -4.357 1.00 0.00 C ATOM 0 H ALA A 29 2.768 -6.216 -2.606 1.00 0.00 H new ATOM 0 HA ALA A 29 2.462 -8.800 -3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.250 -8.298 -5.043 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.149 -6.913 -4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.744 -6.897 -4.062 1.00 0.00 H new ATOM 402 N LEU A 30 5.441 -8.518 -2.071 1.00 0.00 N ATOM 403 CA LEU A 30 6.480 -9.263 -1.380 1.00 0.00 C ATOM 404 C LEU A 30 5.833 -10.239 -0.396 1.00 0.00 C ATOM 405 O LEU A 30 6.337 -11.341 -0.187 1.00 0.00 O ATOM 406 CB LEU A 30 7.482 -8.308 -0.730 1.00 0.00 C ATOM 407 CG LEU A 30 8.707 -7.944 -1.572 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.304 -9.186 -2.236 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.367 -6.856 -2.592 1.00 0.00 C ATOM 0 H LEU A 30 5.678 -7.548 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 30 7.056 -9.859 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.959 -7.388 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.827 -8.755 0.203 1.00 0.00 H new ATOM 0 HG LEU A 30 9.469 -7.536 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.173 -8.900 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.607 -9.899 -1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.558 -9.646 -2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.255 -6.616 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.580 -7.213 -3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.024 -5.963 -2.070 1.00 0.00 H new ATOM 421 N ALA A 31 4.725 -9.799 0.183 1.00 0.00 N ATOM 422 CA ALA A 31 4.003 -10.620 1.140 1.00 0.00 C ATOM 423 C ALA A 31 3.233 -11.710 0.392 1.00 0.00 C ATOM 424 O ALA A 31 3.562 -12.890 0.496 1.00 0.00 O ATOM 425 CB ALA A 31 3.086 -9.733 1.985 1.00 0.00 C ATOM 0 H ALA A 31 4.310 -8.884 0.007 1.00 0.00 H new ATOM 0 HA ALA A 31 4.696 -11.114 1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.544 -10.349 2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.685 -8.995 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.375 -9.222 1.336 1.00 0.00 H new ATOM 431 N LEU A 32 2.222 -11.275 -0.345 1.00 0.00 N ATOM 432 CA LEU A 32 1.402 -12.199 -1.110 1.00 0.00 C ATOM 433 C LEU A 32 2.303 -13.234 -1.786 1.00 0.00 C ATOM 434 O LEU A 32 2.157 -14.434 -1.557 1.00 0.00 O ATOM 435 CB LEU A 32 0.502 -11.437 -2.085 1.00 0.00 C ATOM 436 CG LEU A 32 -0.688 -10.702 -1.465 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.217 -9.608 -0.504 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.618 -10.151 -2.548 1.00 0.00 C ATOM 0 H LEU A 32 1.952 -10.295 -0.429 1.00 0.00 H new ATOM 0 HA LEU A 32 0.727 -12.745 -0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.113 -10.711 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.123 -12.142 -2.825 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.264 -11.419 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.083 -9.101 -0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.372 -10.056 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.395 -8.887 -1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.455 -9.633 -2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.068 -9.454 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.994 -10.973 -3.157 1.00 0.00 H new ATOM 450 N THR A 33 3.216 -12.732 -2.605 1.00 0.00 N ATOM 451 CA THR A 33 4.141 -13.599 -3.316 1.00 0.00 C ATOM 452 C THR A 33 4.748 -14.628 -2.361 1.00 0.00 C ATOM 453 O THR A 33 4.886 -15.799 -2.711 1.00 0.00 O ATOM 454 CB THR A 33 5.185 -12.715 -4.001 1.00 0.00 C ATOM 455 OG1 THR A 33 5.794 -12.002 -2.927 1.00 0.00 O ATOM 456 CG2 THR A 33 4.552 -11.621 -4.863 1.00 0.00 C ATOM 0 H THR A 33 3.335 -11.736 -2.792 1.00 0.00 H new ATOM 0 HA THR A 33 3.630 -14.178 -4.085 1.00 0.00 H new ATOM 0 HB THR A 33 5.835 -13.334 -4.620 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.265 -11.203 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.337 -11.023 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.939 -12.079 -5.639 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.929 -10.981 -4.239 1.00 0.00 H new ATOM 464 N GLY A 34 5.095 -14.154 -1.173 1.00 0.00 N ATOM 465 CA GLY A 34 5.685 -15.019 -0.166 1.00 0.00 C ATOM 466 C GLY A 34 7.180 -14.737 -0.008 1.00 0.00 C ATOM 467 O GLY A 34 7.940 -15.611 0.405 1.00 0.00 O ATOM 0 H GLY A 34 4.979 -13.182 -0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.180 -14.869 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.536 -16.062 -0.445 1.00 0.00 H new ATOM 471 N ASN A 35 7.557 -13.512 -0.345 1.00 0.00 N ATOM 472 CA ASN A 35 8.948 -13.104 -0.245 1.00 0.00 C ATOM 473 C ASN A 35 9.822 -14.089 -1.024 1.00 0.00 C ATOM 474 O ASN A 35 10.729 -14.699 -0.461 1.00 0.00 O ATOM 475 CB ASN A 35 9.420 -13.103 1.210 1.00 0.00 C ATOM 476 CG ASN A 35 8.436 -12.346 2.105 1.00 0.00 C ATOM 477 OD1 ASN A 35 7.606 -12.924 2.788 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.574 -11.024 2.063 1.00 0.00 N ATOM 0 H ASN A 35 6.924 -12.789 -0.687 1.00 0.00 H new ATOM 0 HA ASN A 35 9.033 -12.096 -0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.523 -14.129 1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.406 -12.642 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.964 -10.429 2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.290 -10.605 1.469 1.00 0.00 H new ATOM 485 N GLN A 36 9.516 -14.214 -2.308 1.00 0.00 N ATOM 486 CA GLN A 36 10.262 -15.116 -3.170 1.00 0.00 C ATOM 487 C GLN A 36 11.491 -14.406 -3.743 1.00 0.00 C ATOM 488 O GLN A 36 12.571 -14.990 -3.816 1.00 0.00 O ATOM 489 CB GLN A 36 9.374 -15.664 -4.288 1.00 0.00 C ATOM 490 CG GLN A 36 8.176 -16.423 -3.715 1.00 0.00 C ATOM 491 CD GLN A 36 6.937 -16.234 -4.592 1.00 0.00 C ATOM 492 OE1 GLN A 36 6.819 -15.284 -5.349 1.00 0.00 O ATOM 493 NE2 GLN A 36 6.022 -17.189 -4.449 1.00 0.00 N ATOM 0 H GLN A 36 8.763 -13.706 -2.772 1.00 0.00 H new ATOM 0 HA GLN A 36 10.601 -15.962 -2.573 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.023 -14.843 -4.914 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.956 -16.327 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.415 -17.484 -3.641 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.968 -16.071 -2.704 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.184 -17.957 -3.797 1.00 0.00 H new ATOM 0 HE22 GLN A 36 5.159 -17.153 -4.991 1.00 0.00 H new ATOM 502 N GLY A 37 11.284 -13.158 -4.135 1.00 0.00 N ATOM 503 CA GLY A 37 12.362 -12.363 -4.699 1.00 0.00 C ATOM 504 C GLY A 37 11.826 -11.063 -5.303 1.00 0.00 C ATOM 505 O GLY A 37 10.662 -10.716 -5.106 1.00 0.00 O ATOM 0 H GLY A 37 10.386 -12.678 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.094 -12.134 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.880 -12.938 -5.466 1.00 0.00 H new ATOM 509 N ILE A 38 12.701 -10.379 -6.026 1.00 0.00 N ATOM 510 CA ILE A 38 12.330 -9.125 -6.660 1.00 0.00 C ATOM 511 C ILE A 38 11.387 -9.410 -7.831 1.00 0.00 C ATOM 512 O ILE A 38 10.227 -9.000 -7.812 1.00 0.00 O ATOM 513 CB ILE A 38 13.579 -8.335 -7.055 1.00 0.00 C ATOM 514 CG1 ILE A 38 14.362 -7.893 -5.817 1.00 0.00 C ATOM 515 CG2 ILE A 38 13.218 -7.153 -7.957 1.00 0.00 C ATOM 516 CD1 ILE A 38 13.624 -6.779 -5.070 1.00 0.00 C ATOM 0 H ILE A 38 13.665 -10.669 -6.187 1.00 0.00 H new ATOM 0 HA ILE A 38 11.787 -8.490 -5.960 1.00 0.00 H new ATOM 0 HB ILE A 38 14.231 -8.992 -7.631 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.510 -8.745 -5.153 1.00 0.00 H new ATOM 0 HG13 ILE A 38 15.351 -7.544 -6.113 1.00 0.00 H new ATOM 0 HG21 ILE A 38 14.124 -6.608 -8.223 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.736 -7.521 -8.863 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.536 -6.487 -7.428 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.202 -6.483 -4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 38 13.499 -5.920 -5.729 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.645 -7.139 -4.754 1.00 0.00 H new ATOM 528 N GLU A 39 11.919 -10.110 -8.821 1.00 0.00 N ATOM 529 CA GLU A 39 11.140 -10.454 -9.998 1.00 0.00 C ATOM 530 C GLU A 39 9.766 -10.987 -9.587 1.00 0.00 C ATOM 531 O GLU A 39 8.742 -10.536 -10.100 1.00 0.00 O ATOM 532 CB GLU A 39 11.882 -11.468 -10.871 1.00 0.00 C ATOM 533 CG GLU A 39 12.966 -10.783 -11.706 1.00 0.00 C ATOM 534 CD GLU A 39 14.354 -11.033 -11.114 1.00 0.00 C ATOM 535 OE1 GLU A 39 14.855 -12.164 -11.298 1.00 0.00 O ATOM 536 OE2 GLU A 39 14.884 -10.088 -10.490 1.00 0.00 O ATOM 0 H GLU A 39 12.881 -10.449 -8.833 1.00 0.00 H new ATOM 0 HA GLU A 39 10.996 -9.551 -10.591 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.333 -12.234 -10.241 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.175 -11.972 -11.530 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.931 -11.155 -12.730 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.773 -9.711 -11.750 1.00 0.00 H new ATOM 543 N ALA A 40 9.787 -11.940 -8.667 1.00 0.00 N ATOM 544 CA ALA A 40 8.555 -12.539 -8.181 1.00 0.00 C ATOM 545 C ALA A 40 7.565 -11.432 -7.814 1.00 0.00 C ATOM 546 O ALA A 40 6.386 -11.509 -8.158 1.00 0.00 O ATOM 547 CB ALA A 40 8.866 -13.458 -6.999 1.00 0.00 C ATOM 0 H ALA A 40 10.638 -12.312 -8.245 1.00 0.00 H new ATOM 0 HA ALA A 40 8.093 -13.150 -8.957 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.942 -13.907 -6.634 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.550 -14.244 -7.319 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.328 -12.879 -6.199 1.00 0.00 H new ATOM 553 N ALA A 41 8.080 -10.427 -7.120 1.00 0.00 N ATOM 554 CA ALA A 41 7.255 -9.306 -6.703 1.00 0.00 C ATOM 555 C ALA A 41 6.948 -8.425 -7.916 1.00 0.00 C ATOM 556 O ALA A 41 5.788 -8.266 -8.294 1.00 0.00 O ATOM 557 CB ALA A 41 7.966 -8.536 -5.589 1.00 0.00 C ATOM 0 H ALA A 41 9.058 -10.366 -6.836 1.00 0.00 H new ATOM 0 HA ALA A 41 6.304 -9.657 -6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.347 -7.695 -5.276 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.135 -9.198 -4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.923 -8.166 -5.956 1.00 0.00 H new ATOM 563 N MET A 42 8.007 -7.876 -8.492 1.00 0.00 N ATOM 564 CA MET A 42 7.865 -7.015 -9.654 1.00 0.00 C ATOM 565 C MET A 42 6.774 -7.536 -10.592 1.00 0.00 C ATOM 566 O MET A 42 5.920 -6.773 -11.041 1.00 0.00 O ATOM 567 CB MET A 42 9.196 -6.948 -10.405 1.00 0.00 C ATOM 568 CG MET A 42 9.933 -5.643 -10.099 1.00 0.00 C ATOM 569 SD MET A 42 10.406 -4.837 -11.621 1.00 0.00 S ATOM 570 CE MET A 42 12.182 -4.948 -11.491 1.00 0.00 C ATOM 0 H MET A 42 8.967 -8.011 -8.176 1.00 0.00 H new ATOM 0 HA MET A 42 7.580 -6.020 -9.313 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.820 -7.797 -10.124 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.017 -7.026 -11.477 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.293 -4.984 -9.512 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.818 -5.848 -9.496 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.638 -4.101 -12.003 1.00 0.00 H new ATOM 0 HE2 MET A 42 12.471 -4.936 -10.440 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.523 -5.876 -11.950 1.00 0.00 H new ATOM 580 N ASP A 43 6.839 -8.832 -10.860 1.00 0.00 N ATOM 581 CA ASP A 43 5.868 -9.464 -11.737 1.00 0.00 C ATOM 582 C ASP A 43 4.466 -9.285 -11.151 1.00 0.00 C ATOM 583 O ASP A 43 3.540 -8.887 -11.858 1.00 0.00 O ATOM 584 CB ASP A 43 6.137 -10.965 -11.867 1.00 0.00 C ATOM 585 CG ASP A 43 5.967 -11.533 -13.277 1.00 0.00 C ATOM 586 OD1 ASP A 43 6.865 -11.272 -14.106 1.00 0.00 O ATOM 587 OD2 ASP A 43 4.942 -12.215 -13.494 1.00 0.00 O ATOM 0 H ASP A 43 7.549 -9.461 -10.485 1.00 0.00 H new ATOM 0 HA ASP A 43 5.947 -8.997 -12.719 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.154 -11.167 -11.530 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.466 -11.499 -11.193 1.00 0.00 H new ATOM 592 N TRP A 44 4.353 -9.586 -9.866 1.00 0.00 N ATOM 593 CA TRP A 44 3.080 -9.462 -9.177 1.00 0.00 C ATOM 594 C TRP A 44 2.663 -7.991 -9.213 1.00 0.00 C ATOM 595 O TRP A 44 1.479 -7.679 -9.325 1.00 0.00 O ATOM 596 CB TRP A 44 3.168 -10.025 -7.757 1.00 0.00 C ATOM 597 CG TRP A 44 1.892 -9.836 -6.933 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.996 -10.766 -6.575 1.00 0.00 C ATOM 599 CD2 TRP A 44 1.404 -8.598 -6.375 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.029 -10.221 -5.831 1.00 0.00 N ATOM 601 CE2 TRP A 44 0.227 -8.860 -5.705 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.940 -7.300 -6.434 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -0.515 -7.874 -5.043 1.00 0.00 C ATOM 604 CZ3 TRP A 44 1.187 -6.325 -5.768 1.00 0.00 C ATOM 605 CH2 TRP A 44 0.000 -6.573 -5.089 1.00 0.00 C ATOM 0 H TRP A 44 5.123 -9.916 -9.284 1.00 0.00 H new ATOM 0 HA TRP A 44 2.312 -10.053 -9.677 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.398 -11.089 -7.812 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.998 -9.546 -7.238 1.00 0.00 H new ATOM 0 HD1 TRP A 44 1.068 -11.811 -6.836 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.828 -10.724 -5.444 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.860 -7.073 -6.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.434 -8.105 -4.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.554 -5.310 -5.783 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.523 -5.765 -4.599 1.00 0.00 H new ATOM 616 N LEU A 45 3.661 -7.124 -9.115 1.00 0.00 N ATOM 617 CA LEU A 45 3.413 -5.692 -9.134 1.00 0.00 C ATOM 618 C LEU A 45 2.835 -5.298 -10.495 1.00 0.00 C ATOM 619 O LEU A 45 1.867 -4.542 -10.566 1.00 0.00 O ATOM 620 CB LEU A 45 4.682 -4.924 -8.758 1.00 0.00 C ATOM 621 CG LEU A 45 5.155 -5.077 -7.311 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.633 -4.707 -7.176 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.273 -4.269 -6.358 1.00 0.00 C ATOM 0 H LEU A 45 4.642 -7.386 -9.022 1.00 0.00 H new ATOM 0 HA LEU A 45 2.671 -5.423 -8.382 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.487 -5.246 -9.418 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.514 -3.865 -8.954 1.00 0.00 H new ATOM 0 HG LEU A 45 5.058 -6.125 -7.029 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.944 -4.824 -6.138 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.231 -5.361 -7.810 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.778 -3.671 -7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.631 -4.395 -5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.315 -3.214 -6.630 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.244 -4.621 -6.428 1.00 0.00 H new ATOM 635 N MET A 46 3.454 -5.826 -11.540 1.00 0.00 N ATOM 636 CA MET A 46 3.013 -5.538 -12.895 1.00 0.00 C ATOM 637 C MET A 46 1.556 -5.959 -13.098 1.00 0.00 C ATOM 638 O MET A 46 0.877 -5.447 -13.987 1.00 0.00 O ATOM 639 CB MET A 46 3.903 -6.284 -13.891 1.00 0.00 C ATOM 640 CG MET A 46 5.241 -5.565 -14.076 1.00 0.00 C ATOM 641 SD MET A 46 5.005 -4.069 -15.020 1.00 0.00 S ATOM 642 CE MET A 46 5.290 -2.850 -13.748 1.00 0.00 C ATOM 0 H MET A 46 4.257 -6.452 -11.477 1.00 0.00 H new ATOM 0 HA MET A 46 3.088 -4.463 -13.061 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.078 -7.300 -13.538 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.393 -6.364 -14.851 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.673 -5.327 -13.104 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.947 -6.219 -14.587 1.00 0.00 H new ATOM 0 HE1 MET A 46 4.745 -1.938 -13.990 1.00 0.00 H new ATOM 0 HE2 MET A 46 4.943 -3.236 -12.790 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.356 -2.630 -13.687 1.00 0.00 H new