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= 0.00841 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -147:sc= -0.0582 (180deg=-2.38!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -21:sc= 0.472 USER MOD Single : A 35 ASN : amide:sc=-0.00999 X(o=-0.01,f=-0.018) USER MOD Single : A 36 GLN : amide:sc=-0.00357 X(o=-0.0036,f=0) USER MOD Single : A 42 MET CE :methyl 166:sc= -0.461 (180deg=-0.904) USER MOD Single : A 46 MET CE :methyl -109:sc= -0.243 (180deg=-0.696) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.911 -3.437 -0.118 1.00 0.00 N ATOM 92 CA LEU A 10 19.540 -3.510 1.285 1.00 0.00 C ATOM 93 C LEU A 10 18.790 -4.819 1.542 1.00 0.00 C ATOM 94 O LEU A 10 19.271 -5.680 2.277 1.00 0.00 O ATOM 95 CB LEU A 10 18.757 -2.262 1.697 1.00 0.00 C ATOM 96 CG LEU A 10 19.581 -0.989 1.896 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.861 -0.302 0.557 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.904 -0.047 2.893 1.00 0.00 C ATOM 0 HA LEU A 10 20.430 -3.523 1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.999 -2.066 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.229 -2.478 2.626 1.00 0.00 H new ATOM 0 HG LEU A 10 20.544 -1.269 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.448 0.600 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.417 -0.980 -0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.918 -0.036 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.511 0.850 3.016 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.918 0.230 2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.800 -0.549 3.855 1.00 0.00 H new ATOM 110 N THR A 11 17.624 -4.928 0.922 1.00 0.00 N ATOM 111 CA THR A 11 16.803 -6.117 1.075 1.00 0.00 C ATOM 112 C THR A 11 15.889 -6.293 -0.139 1.00 0.00 C ATOM 113 O THR A 11 16.119 -5.691 -1.187 1.00 0.00 O ATOM 114 CB THR A 11 16.042 -5.999 2.396 1.00 0.00 C ATOM 115 OG1 THR A 11 15.339 -4.765 2.284 1.00 0.00 O ATOM 116 CG2 THR A 11 16.973 -5.790 3.592 1.00 0.00 C ATOM 0 H THR A 11 17.228 -4.212 0.313 1.00 0.00 H new ATOM 0 HA THR A 11 17.415 -7.018 1.115 1.00 0.00 H new ATOM 0 HB THR A 11 15.447 -6.899 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.817 -4.611 3.099 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.382 -5.713 4.504 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.656 -6.635 3.673 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.545 -4.873 3.452 1.00 0.00 H new ATOM 124 N ALA A 12 14.871 -7.122 0.042 1.00 0.00 N ATOM 125 CA ALA A 12 13.922 -7.385 -1.026 1.00 0.00 C ATOM 126 C ALA A 12 12.932 -6.223 -1.121 1.00 0.00 C ATOM 127 O ALA A 12 12.493 -5.863 -2.212 1.00 0.00 O ATOM 128 CB ALA A 12 13.226 -8.724 -0.772 1.00 0.00 C ATOM 0 H ALA A 12 14.683 -7.620 0.912 1.00 0.00 H new ATOM 0 HA ALA A 12 14.435 -7.460 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.514 -8.922 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.969 -9.521 -0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.698 -8.685 0.181 1.00 0.00 H new ATOM 134 N LEU A 13 12.609 -5.666 0.038 1.00 0.00 N ATOM 135 CA LEU A 13 11.679 -4.552 0.099 1.00 0.00 C ATOM 136 C LEU A 13 12.369 -3.288 -0.418 1.00 0.00 C ATOM 137 O LEU A 13 11.913 -2.678 -1.384 1.00 0.00 O ATOM 138 CB LEU A 13 11.109 -4.406 1.512 1.00 0.00 C ATOM 139 CG LEU A 13 9.586 -4.485 1.632 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.906 -3.702 0.508 1.00 0.00 C ATOM 141 CD2 LEU A 13 9.115 -5.940 1.684 1.00 0.00 C ATOM 0 H LEU A 13 12.975 -5.966 0.942 1.00 0.00 H new ATOM 0 HA LEU A 13 10.822 -4.736 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.544 -5.184 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.436 -3.449 1.917 1.00 0.00 H new ATOM 0 HG LEU A 13 9.293 -4.018 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.824 -3.775 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.207 -2.656 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.202 -4.117 -0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.029 -5.968 1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.421 -6.454 0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.560 -6.436 2.547 1.00 0.00 H new ATOM 153 N GLU A 14 13.459 -2.933 0.247 1.00 0.00 N ATOM 154 CA GLU A 14 14.217 -1.753 -0.134 1.00 0.00 C ATOM 155 C GLU A 14 14.408 -1.712 -1.651 1.00 0.00 C ATOM 156 O GLU A 14 14.042 -0.733 -2.300 1.00 0.00 O ATOM 157 CB GLU A 14 15.564 -1.710 0.590 1.00 0.00 C ATOM 158 CG GLU A 14 15.375 -1.461 2.087 1.00 0.00 C ATOM 159 CD GLU A 14 15.091 0.016 2.367 1.00 0.00 C ATOM 160 OE1 GLU A 14 15.501 0.842 1.522 1.00 0.00 O ATOM 161 OE2 GLU A 14 14.471 0.286 3.418 1.00 0.00 O ATOM 0 H GLU A 14 13.835 -3.442 1.047 1.00 0.00 H new ATOM 0 HA GLU A 14 13.653 -0.870 0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.092 -2.651 0.438 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.185 -0.923 0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.551 -2.070 2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.270 -1.771 2.626 1.00 0.00 H new ATOM 168 N SER A 15 14.980 -2.787 -2.173 1.00 0.00 N ATOM 169 CA SER A 15 15.224 -2.885 -3.602 1.00 0.00 C ATOM 170 C SER A 15 14.047 -2.288 -4.376 1.00 0.00 C ATOM 171 O SER A 15 14.211 -1.315 -5.110 1.00 0.00 O ATOM 172 CB SER A 15 15.453 -4.338 -4.023 1.00 0.00 C ATOM 173 OG SER A 15 16.709 -4.514 -4.673 1.00 0.00 O ATOM 0 H SER A 15 15.281 -3.598 -1.632 1.00 0.00 H new ATOM 0 HA SER A 15 16.127 -2.321 -3.834 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.406 -4.982 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.652 -4.652 -4.692 1.00 0.00 H new ATOM 0 HG SER A 15 16.818 -5.455 -4.925 1.00 0.00 H new ATOM 179 N LEU A 16 12.885 -2.897 -4.187 1.00 0.00 N ATOM 180 CA LEU A 16 11.681 -2.438 -4.858 1.00 0.00 C ATOM 181 C LEU A 16 11.511 -0.936 -4.620 1.00 0.00 C ATOM 182 O LEU A 16 11.364 -0.166 -5.568 1.00 0.00 O ATOM 183 CB LEU A 16 10.474 -3.271 -4.422 1.00 0.00 C ATOM 184 CG LEU A 16 10.289 -4.610 -5.138 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.042 -4.589 -6.025 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.545 -4.989 -5.924 1.00 0.00 C ATOM 0 H LEU A 16 12.752 -3.705 -3.578 1.00 0.00 H new ATOM 0 HA LEU A 16 11.766 -2.583 -5.935 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.557 -3.462 -3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.574 -2.675 -4.570 1.00 0.00 H new ATOM 0 HG LEU A 16 10.136 -5.383 -4.385 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.933 -5.553 -6.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.162 -4.396 -5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.141 -3.803 -6.774 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.387 -5.945 -6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.754 -4.221 -6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.390 -5.072 -5.241 1.00 0.00 H new ATOM 198 N ILE A 17 11.536 -0.565 -3.348 1.00 0.00 N ATOM 199 CA ILE A 17 11.386 0.831 -2.973 1.00 0.00 C ATOM 200 C ILE A 17 12.407 1.674 -3.742 1.00 0.00 C ATOM 201 O ILE A 17 12.140 2.828 -4.073 1.00 0.00 O ATOM 202 CB ILE A 17 11.476 0.991 -1.454 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.307 0.290 -0.759 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.575 2.467 -1.063 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.596 0.088 0.730 1.00 0.00 C ATOM 0 H ILE A 17 11.658 -1.207 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 17 10.397 1.196 -3.250 1.00 0.00 H new ATOM 0 HB ILE A 17 12.391 0.506 -1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.400 0.882 -0.880 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.124 -0.675 -1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.638 2.553 0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.466 2.904 -1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.692 2.998 -1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.749 -0.412 1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.490 -0.524 0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.755 1.056 1.204 1.00 0.00 H new ATOM 217 N GLU A 18 13.553 1.063 -4.003 1.00 0.00 N ATOM 218 CA GLU A 18 14.615 1.743 -4.726 1.00 0.00 C ATOM 219 C GLU A 18 14.200 1.979 -6.180 1.00 0.00 C ATOM 220 O GLU A 18 14.463 3.042 -6.739 1.00 0.00 O ATOM 221 CB GLU A 18 15.923 0.952 -4.651 1.00 0.00 C ATOM 222 CG GLU A 18 17.001 1.746 -3.911 1.00 0.00 C ATOM 223 CD GLU A 18 18.026 2.322 -4.891 1.00 0.00 C ATOM 224 OE1 GLU A 18 18.660 1.506 -5.594 1.00 0.00 O ATOM 225 OE2 GLU A 18 18.152 3.566 -4.915 1.00 0.00 O ATOM 0 H GLU A 18 13.770 0.105 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 18 14.786 2.711 -4.255 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.750 0.004 -4.142 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.267 0.715 -5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.538 2.555 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.504 1.100 -3.191 1.00 0.00 H new ATOM 232 N MET A 19 13.558 0.970 -6.750 1.00 0.00 N ATOM 233 CA MET A 19 13.105 1.054 -8.128 1.00 0.00 C ATOM 234 C MET A 19 12.151 2.235 -8.320 1.00 0.00 C ATOM 235 O MET A 19 12.009 2.750 -9.428 1.00 0.00 O ATOM 236 CB MET A 19 12.392 -0.244 -8.511 1.00 0.00 C ATOM 237 CG MET A 19 13.363 -1.230 -9.166 1.00 0.00 C ATOM 238 SD MET A 19 12.689 -2.881 -9.106 1.00 0.00 S ATOM 239 CE MET A 19 14.158 -3.800 -8.673 1.00 0.00 C ATOM 0 H MET A 19 13.341 0.090 -6.283 1.00 0.00 H new ATOM 0 HA MET A 19 13.974 1.204 -8.768 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.952 -0.697 -7.623 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.573 -0.025 -9.196 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.546 -0.940 -10.201 1.00 0.00 H new ATOM 0 HG3 MET A 19 14.324 -1.202 -8.653 1.00 0.00 H new ATOM 0 HE1 MET A 19 14.119 -4.786 -9.135 1.00 0.00 H new ATOM 0 HE2 MET A 19 15.039 -3.266 -9.029 1.00 0.00 H new ATOM 0 HE3 MET A 19 14.213 -3.909 -7.590 1.00 0.00 H new ATOM 249 N GLY A 20 11.523 2.631 -7.223 1.00 0.00 N ATOM 250 CA GLY A 20 10.587 3.742 -7.256 1.00 0.00 C ATOM 251 C GLY A 20 9.169 3.276 -6.920 1.00 0.00 C ATOM 252 O GLY A 20 8.192 3.865 -7.380 1.00 0.00 O ATOM 0 H GLY A 20 11.644 2.202 -6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.900 4.507 -6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.598 4.202 -8.244 1.00 0.00 H new ATOM 256 N PHE A 21 9.102 2.221 -6.120 1.00 0.00 N ATOM 257 CA PHE A 21 7.820 1.669 -5.718 1.00 0.00 C ATOM 258 C PHE A 21 7.514 2.002 -4.256 1.00 0.00 C ATOM 259 O PHE A 21 8.427 2.150 -3.445 1.00 0.00 O ATOM 260 CB PHE A 21 7.919 0.150 -5.872 1.00 0.00 C ATOM 261 CG PHE A 21 7.931 -0.328 -7.326 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.794 -0.269 -8.071 1.00 0.00 C ATOM 263 CD2 PHE A 21 9.078 -0.811 -7.873 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.805 -0.712 -9.420 1.00 0.00 C ATOM 265 CE2 PHE A 21 9.089 -1.255 -9.222 1.00 0.00 C ATOM 266 CZ PHE A 21 7.953 -1.196 -9.967 1.00 0.00 C ATOM 0 H PHE A 21 9.914 1.735 -5.740 1.00 0.00 H new ATOM 0 HA PHE A 21 7.025 2.090 -6.333 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.827 -0.197 -5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.079 -0.313 -5.355 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.883 0.115 -7.636 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.981 -0.857 -7.282 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.903 -0.665 -10.012 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.000 -1.640 -9.656 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.962 -1.533 -10.993 1.00 0.00 H new ATOM 276 N PRO A 22 6.192 2.111 -3.956 1.00 0.00 N ATOM 277 CA PRO A 22 5.755 2.424 -2.606 1.00 0.00 C ATOM 278 C PRO A 22 5.897 1.208 -1.688 1.00 0.00 C ATOM 279 O PRO A 22 5.573 0.088 -2.080 1.00 0.00 O ATOM 280 CB PRO A 22 4.315 2.889 -2.756 1.00 0.00 C ATOM 281 CG PRO A 22 3.853 2.381 -4.112 1.00 0.00 C ATOM 282 CD PRO A 22 5.083 1.942 -4.890 1.00 0.00 C ATOM 0 HA PRO A 22 6.363 3.197 -2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.691 2.491 -1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.248 3.976 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.160 1.548 -3.992 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.320 3.164 -4.651 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.995 0.906 -5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.223 2.548 -5.785 1.00 0.00 H new ATOM 290 N ARG A 23 6.383 1.470 -0.483 1.00 0.00 N ATOM 291 CA ARG A 23 6.573 0.411 0.493 1.00 0.00 C ATOM 292 C ARG A 23 5.366 -0.529 0.498 1.00 0.00 C ATOM 293 O ARG A 23 5.507 -1.727 0.254 1.00 0.00 O ATOM 294 CB ARG A 23 6.769 0.986 1.898 1.00 0.00 C ATOM 295 CG ARG A 23 7.482 -0.017 2.806 1.00 0.00 C ATOM 296 CD ARG A 23 8.337 0.701 3.852 1.00 0.00 C ATOM 297 NE ARG A 23 8.634 -0.212 4.978 1.00 0.00 N ATOM 298 CZ ARG A 23 7.732 -0.595 5.892 1.00 0.00 C ATOM 299 NH1 ARG A 23 6.471 -0.147 5.818 1.00 0.00 N ATOM 300 NH2 ARG A 23 8.090 -1.427 6.879 1.00 0.00 N ATOM 0 H ARG A 23 6.651 2.400 -0.161 1.00 0.00 H new ATOM 0 HA ARG A 23 7.468 -0.143 0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.350 1.907 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.801 1.246 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.747 -0.649 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.111 -0.673 2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.266 1.047 3.399 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.813 1.584 4.218 1.00 0.00 H new ATOM 0 HE ARG A 23 9.584 -0.572 5.064 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.198 0.486 5.066 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.785 -0.439 6.514 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.049 -1.769 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.403 -1.718 7.575 1.00 0.00 H new ATOM 314 N GLY A 24 4.207 0.049 0.778 1.00 0.00 N ATOM 315 CA GLY A 24 2.977 -0.723 0.818 1.00 0.00 C ATOM 316 C GLY A 24 2.957 -1.781 -0.287 1.00 0.00 C ATOM 317 O GLY A 24 2.943 -2.978 -0.005 1.00 0.00 O ATOM 0 H GLY A 24 4.094 1.043 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.878 -1.206 1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.122 -0.057 0.704 1.00 0.00 H new ATOM 321 N ARG A 25 2.956 -1.301 -1.522 1.00 0.00 N ATOM 322 CA ARG A 25 2.938 -2.190 -2.671 1.00 0.00 C ATOM 323 C ARG A 25 3.979 -3.298 -2.500 1.00 0.00 C ATOM 324 O ARG A 25 3.627 -4.465 -2.333 1.00 0.00 O ATOM 325 CB ARG A 25 3.225 -1.425 -3.964 1.00 0.00 C ATOM 326 CG ARG A 25 1.963 -1.300 -4.819 1.00 0.00 C ATOM 327 CD ARG A 25 2.193 -0.360 -6.004 1.00 0.00 C ATOM 328 NE ARG A 25 3.044 -1.022 -7.018 1.00 0.00 N ATOM 329 CZ ARG A 25 3.068 -0.684 -8.315 1.00 0.00 C ATOM 330 NH1 ARG A 25 2.289 0.310 -8.763 1.00 0.00 N ATOM 331 NH2 ARG A 25 3.871 -1.341 -9.163 1.00 0.00 N ATOM 0 H ARG A 25 2.967 -0.307 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 25 1.942 -2.629 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.607 -0.432 -3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.002 -1.939 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.667 -2.284 -5.183 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.141 -0.926 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.237 -0.079 -6.447 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.669 0.559 -5.662 1.00 0.00 H new ATOM 0 HE ARG A 25 3.650 -1.783 -6.711 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.678 0.810 -8.117 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.307 0.567 -9.750 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.463 -2.098 -8.821 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.890 -1.084 -10.150 1.00 0.00 H new ATOM 345 N ALA A 26 5.240 -2.895 -2.549 1.00 0.00 N ATOM 346 CA ALA A 26 6.334 -3.839 -2.402 1.00 0.00 C ATOM 347 C ALA A 26 5.981 -4.857 -1.315 1.00 0.00 C ATOM 348 O ALA A 26 5.890 -6.053 -1.587 1.00 0.00 O ATOM 349 CB ALA A 26 7.626 -3.080 -2.091 1.00 0.00 C ATOM 0 H ALA A 26 5.528 -1.927 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 26 6.494 -4.388 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.447 -3.789 -1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.848 -2.391 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.504 -2.519 -1.165 1.00 0.00 H new ATOM 355 N GLU A 27 5.791 -4.345 -0.108 1.00 0.00 N ATOM 356 CA GLU A 27 5.450 -5.194 1.020 1.00 0.00 C ATOM 357 C GLU A 27 4.259 -6.089 0.670 1.00 0.00 C ATOM 358 O GLU A 27 4.319 -7.305 0.847 1.00 0.00 O ATOM 359 CB GLU A 27 5.159 -4.358 2.268 1.00 0.00 C ATOM 360 CG GLU A 27 6.392 -3.557 2.690 1.00 0.00 C ATOM 361 CD GLU A 27 6.495 -3.471 4.214 1.00 0.00 C ATOM 362 OE1 GLU A 27 5.738 -2.660 4.790 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.329 -4.219 4.770 1.00 0.00 O ATOM 0 H GLU A 27 5.867 -3.352 0.113 1.00 0.00 H new ATOM 0 HA GLU A 27 6.306 -5.831 1.241 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.330 -3.679 2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.848 -5.011 3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.290 -4.026 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.340 -2.553 2.268 1.00 0.00 H new ATOM 370 N LYS A 28 3.206 -5.452 0.180 1.00 0.00 N ATOM 371 CA LYS A 28 2.003 -6.176 -0.197 1.00 0.00 C ATOM 372 C LYS A 28 2.375 -7.318 -1.144 1.00 0.00 C ATOM 373 O LYS A 28 2.276 -8.489 -0.779 1.00 0.00 O ATOM 374 CB LYS A 28 0.959 -5.216 -0.772 1.00 0.00 C ATOM 375 CG LYS A 28 -0.168 -5.984 -1.466 1.00 0.00 C ATOM 376 CD LYS A 28 -1.140 -5.025 -2.157 1.00 0.00 C ATOM 377 CE LYS A 28 -2.580 -5.530 -2.047 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.466 -4.460 -1.537 1.00 0.00 N ATOM 0 H LYS A 28 3.160 -4.443 0.035 1.00 0.00 H new ATOM 0 HA LYS A 28 1.540 -6.628 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.546 -4.601 0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.434 -4.539 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.253 -6.671 -2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.705 -6.588 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.062 -4.036 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.867 -4.919 -3.207 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.930 -5.866 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.620 -6.392 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.440 -4.819 -1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.141 -4.159 -0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.441 -3.649 -2.188 1.00 0.00 H new ATOM 392 N ALA A 29 2.796 -6.938 -2.342 1.00 0.00 N ATOM 393 CA ALA A 29 3.184 -7.917 -3.343 1.00 0.00 C ATOM 394 C ALA A 29 4.098 -8.962 -2.702 1.00 0.00 C ATOM 395 O ALA A 29 3.715 -10.123 -2.559 1.00 0.00 O ATOM 396 CB ALA A 29 3.850 -7.204 -4.522 1.00 0.00 C ATOM 0 H ALA A 29 2.877 -5.966 -2.641 1.00 0.00 H new ATOM 0 HA ALA A 29 2.308 -8.439 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.141 -7.938 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.149 -6.494 -4.961 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.735 -6.672 -4.173 1.00 0.00 H new ATOM 402 N LEU A 30 5.289 -8.514 -2.333 1.00 0.00 N ATOM 403 CA LEU A 30 6.260 -9.396 -1.710 1.00 0.00 C ATOM 404 C LEU A 30 5.551 -10.295 -0.695 1.00 0.00 C ATOM 405 O LEU A 30 5.754 -11.508 -0.685 1.00 0.00 O ATOM 406 CB LEU A 30 7.414 -8.587 -1.114 1.00 0.00 C ATOM 407 CG LEU A 30 8.505 -8.151 -2.095 1.00 0.00 C ATOM 408 CD1 LEU A 30 8.709 -6.636 -2.049 1.00 0.00 C ATOM 409 CD2 LEU A 30 9.807 -8.913 -1.840 1.00 0.00 C ATOM 0 H LEU A 30 5.603 -7.551 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 30 6.711 -10.051 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.001 -7.696 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.878 -9.180 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 30 8.178 -8.401 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.489 -6.352 -2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.778 -6.135 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.005 -6.339 -1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.566 -8.585 -2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.151 -8.716 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.633 -9.982 -1.963 1.00 0.00 H new ATOM 421 N ALA A 31 4.732 -9.664 0.134 1.00 0.00 N ATOM 422 CA ALA A 31 3.990 -10.391 1.150 1.00 0.00 C ATOM 423 C ALA A 31 3.081 -11.420 0.475 1.00 0.00 C ATOM 424 O ALA A 31 2.991 -12.562 0.922 1.00 0.00 O ATOM 425 CB ALA A 31 3.208 -9.403 2.018 1.00 0.00 C ATOM 0 H ALA A 31 4.566 -8.658 0.123 1.00 0.00 H new ATOM 0 HA ALA A 31 4.671 -10.933 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.652 -9.949 2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.902 -8.714 2.499 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.513 -8.841 1.394 1.00 0.00 H new ATOM 431 N LEU A 32 2.431 -10.977 -0.591 1.00 0.00 N ATOM 432 CA LEU A 32 1.532 -11.845 -1.333 1.00 0.00 C ATOM 433 C LEU A 32 2.334 -12.990 -1.956 1.00 0.00 C ATOM 434 O LEU A 32 1.994 -14.159 -1.777 1.00 0.00 O ATOM 435 CB LEU A 32 0.724 -11.036 -2.350 1.00 0.00 C ATOM 436 CG LEU A 32 -0.458 -10.243 -1.789 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.676 -8.951 -2.578 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.722 -11.105 -1.739 1.00 0.00 C ATOM 0 H LEU A 32 2.509 -10.029 -0.959 1.00 0.00 H new ATOM 0 HA LEU A 32 0.799 -12.296 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.398 -10.340 -2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.349 -11.719 -3.112 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.222 -9.957 -0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.522 -8.407 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.219 -8.332 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.881 -9.192 -3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.547 -10.518 -1.336 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.973 -11.442 -2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.547 -11.971 -1.100 1.00 0.00 H new ATOM 450 N THR A 33 3.382 -12.614 -2.673 1.00 0.00 N ATOM 451 CA THR A 33 4.235 -13.595 -3.323 1.00 0.00 C ATOM 452 C THR A 33 4.933 -14.469 -2.280 1.00 0.00 C ATOM 453 O THR A 33 5.531 -15.489 -2.620 1.00 0.00 O ATOM 454 CB THR A 33 5.207 -12.845 -4.236 1.00 0.00 C ATOM 455 OG1 THR A 33 6.101 -12.199 -3.335 1.00 0.00 O ATOM 456 CG2 THR A 33 4.535 -11.692 -4.986 1.00 0.00 C ATOM 0 H THR A 33 3.660 -11.644 -2.819 1.00 0.00 H new ATOM 0 HA THR A 33 3.652 -14.281 -3.938 1.00 0.00 H new ATOM 0 HB THR A 33 5.641 -13.541 -4.954 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.681 -12.127 -2.452 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.269 -11.193 -5.619 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.727 -12.082 -5.605 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.130 -10.978 -4.269 1.00 0.00 H new ATOM 464 N GLY A 34 4.834 -14.038 -1.031 1.00 0.00 N ATOM 465 CA GLY A 34 5.448 -14.769 0.064 1.00 0.00 C ATOM 466 C GLY A 34 6.963 -14.556 0.083 1.00 0.00 C ATOM 467 O GLY A 34 7.712 -15.436 0.506 1.00 0.00 O ATOM 0 H GLY A 34 4.338 -13.191 -0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.019 -14.441 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.228 -15.832 -0.035 1.00 0.00 H new ATOM 471 N ASN A 35 7.370 -13.384 -0.380 1.00 0.00 N ATOM 472 CA ASN A 35 8.782 -13.044 -0.422 1.00 0.00 C ATOM 473 C ASN A 35 9.531 -14.095 -1.245 1.00 0.00 C ATOM 474 O ASN A 35 10.341 -14.848 -0.707 1.00 0.00 O ATOM 475 CB ASN A 35 9.386 -13.027 0.984 1.00 0.00 C ATOM 476 CG ASN A 35 8.761 -11.920 1.835 1.00 0.00 C ATOM 477 OD1 ASN A 35 8.930 -10.738 1.584 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.033 -12.367 2.854 1.00 0.00 N ATOM 0 H ASN A 35 6.746 -12.657 -0.730 1.00 0.00 H new ATOM 0 HA ASN A 35 8.878 -12.054 -0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.227 -13.993 1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.464 -12.876 0.919 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.575 -11.707 3.482 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.932 -13.370 3.007 1.00 0.00 H new ATOM 485 N GLN A 36 9.233 -14.111 -2.536 1.00 0.00 N ATOM 486 CA GLN A 36 9.867 -15.057 -3.438 1.00 0.00 C ATOM 487 C GLN A 36 11.124 -14.440 -4.055 1.00 0.00 C ATOM 488 O GLN A 36 12.097 -15.143 -4.324 1.00 0.00 O ATOM 489 CB GLN A 36 8.893 -15.517 -4.524 1.00 0.00 C ATOM 490 CG GLN A 36 7.889 -16.528 -3.968 1.00 0.00 C ATOM 491 CD GLN A 36 8.190 -17.938 -4.479 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.160 -18.572 -4.096 1.00 0.00 O ATOM 493 NE2 GLN A 36 7.308 -18.393 -5.365 1.00 0.00 N ATOM 0 H GLN A 36 8.561 -13.484 -2.979 1.00 0.00 H new ATOM 0 HA GLN A 36 10.161 -15.936 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.361 -14.656 -4.929 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.447 -15.966 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 36 7.922 -16.517 -2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.879 -16.240 -4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.518 -17.811 -5.643 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.422 -19.324 -5.766 1.00 0.00 H new ATOM 502 N GLY A 37 11.063 -13.133 -4.261 1.00 0.00 N ATOM 503 CA GLY A 37 12.184 -12.413 -4.842 1.00 0.00 C ATOM 504 C GLY A 37 11.747 -11.040 -5.357 1.00 0.00 C ATOM 505 O GLY A 37 10.561 -10.715 -5.339 1.00 0.00 O ATOM 0 H GLY A 37 10.255 -12.553 -4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.969 -12.292 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.609 -12.994 -5.661 1.00 0.00 H new ATOM 509 N ILE A 38 12.730 -10.272 -5.804 1.00 0.00 N ATOM 510 CA ILE A 38 12.462 -8.942 -6.324 1.00 0.00 C ATOM 511 C ILE A 38 11.630 -9.056 -7.603 1.00 0.00 C ATOM 512 O ILE A 38 10.552 -8.473 -7.701 1.00 0.00 O ATOM 513 CB ILE A 38 13.767 -8.165 -6.507 1.00 0.00 C ATOM 514 CG1 ILE A 38 14.449 -7.915 -5.160 1.00 0.00 C ATOM 515 CG2 ILE A 38 13.528 -6.865 -7.278 1.00 0.00 C ATOM 516 CD1 ILE A 38 13.532 -7.134 -4.217 1.00 0.00 C ATOM 0 H ILE A 38 13.713 -10.545 -5.817 1.00 0.00 H new ATOM 0 HA ILE A 38 11.872 -8.366 -5.610 1.00 0.00 H new ATOM 0 HB ILE A 38 14.446 -8.773 -7.104 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.720 -8.867 -4.703 1.00 0.00 H new ATOM 0 HG13 ILE A 38 15.375 -7.361 -5.315 1.00 0.00 H new ATOM 0 HG21 ILE A 38 14.472 -6.332 -7.394 1.00 0.00 H new ATOM 0 HG22 ILE A 38 13.118 -7.095 -8.261 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.824 -6.240 -6.728 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.041 -6.970 -3.267 1.00 0.00 H new ATOM 0 HD12 ILE A 38 13.283 -6.172 -4.666 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.618 -7.702 -4.045 1.00 0.00 H new ATOM 528 N GLU A 39 12.163 -9.813 -8.551 1.00 0.00 N ATOM 529 CA GLU A 39 11.483 -10.012 -9.820 1.00 0.00 C ATOM 530 C GLU A 39 10.167 -10.761 -9.605 1.00 0.00 C ATOM 531 O GLU A 39 9.151 -10.426 -10.213 1.00 0.00 O ATOM 532 CB GLU A 39 12.381 -10.754 -10.812 1.00 0.00 C ATOM 533 CG GLU A 39 13.230 -9.772 -11.623 1.00 0.00 C ATOM 534 CD GLU A 39 14.650 -9.681 -11.060 1.00 0.00 C ATOM 535 OE1 GLU A 39 14.801 -9.030 -10.005 1.00 0.00 O ATOM 536 OE2 GLU A 39 15.552 -10.266 -11.699 1.00 0.00 O ATOM 0 H GLU A 39 13.057 -10.296 -8.466 1.00 0.00 H new ATOM 0 HA GLU A 39 11.256 -9.035 -10.246 1.00 0.00 H new ATOM 0 HB2 GLU A 39 13.031 -11.444 -10.274 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.768 -11.353 -11.486 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.268 -10.092 -12.664 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.765 -8.786 -11.609 1.00 0.00 H new ATOM 543 N ALA A 40 10.227 -11.762 -8.739 1.00 0.00 N ATOM 544 CA ALA A 40 9.052 -12.562 -8.437 1.00 0.00 C ATOM 545 C ALA A 40 7.911 -11.640 -8.002 1.00 0.00 C ATOM 546 O ALA A 40 6.777 -11.797 -8.452 1.00 0.00 O ATOM 547 CB ALA A 40 9.402 -13.600 -7.369 1.00 0.00 C ATOM 0 H ALA A 40 11.071 -12.037 -8.237 1.00 0.00 H new ATOM 0 HA ALA A 40 8.719 -13.104 -9.322 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.521 -14.200 -7.142 1.00 0.00 H new ATOM 0 HB2 ALA A 40 10.197 -14.248 -7.738 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.738 -13.093 -6.465 1.00 0.00 H new ATOM 553 N ALA A 41 8.251 -10.700 -7.134 1.00 0.00 N ATOM 554 CA ALA A 41 7.269 -9.753 -6.633 1.00 0.00 C ATOM 555 C ALA A 41 6.825 -8.835 -7.774 1.00 0.00 C ATOM 556 O ALA A 41 5.645 -8.793 -8.118 1.00 0.00 O ATOM 557 CB ALA A 41 7.863 -8.975 -5.457 1.00 0.00 C ATOM 0 H ALA A 41 9.193 -10.573 -6.764 1.00 0.00 H new ATOM 0 HA ALA A 41 6.385 -10.275 -6.266 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.126 -8.265 -5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.136 -9.669 -4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.751 -8.436 -5.788 1.00 0.00 H new ATOM 563 N MET A 42 7.794 -8.122 -8.329 1.00 0.00 N ATOM 564 CA MET A 42 7.517 -7.207 -9.424 1.00 0.00 C ATOM 565 C MET A 42 6.460 -7.785 -10.366 1.00 0.00 C ATOM 566 O MET A 42 5.510 -7.096 -10.735 1.00 0.00 O ATOM 567 CB MET A 42 8.806 -6.940 -10.204 1.00 0.00 C ATOM 568 CG MET A 42 9.666 -5.889 -9.499 1.00 0.00 C ATOM 569 SD MET A 42 11.344 -5.968 -10.103 1.00 0.00 S ATOM 570 CE MET A 42 11.255 -4.767 -11.421 1.00 0.00 C ATOM 0 H MET A 42 8.772 -8.159 -8.041 1.00 0.00 H new ATOM 0 HA MET A 42 7.135 -6.275 -9.007 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.371 -7.867 -10.308 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.562 -6.600 -11.211 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.255 -4.895 -9.673 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.650 -6.057 -8.422 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.263 -4.506 -11.744 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.703 -5.189 -12.261 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.745 -3.872 -11.064 1.00 0.00 H new ATOM 580 N ASP A 43 6.660 -9.043 -10.729 1.00 0.00 N ATOM 581 CA ASP A 43 5.736 -9.721 -11.622 1.00 0.00 C ATOM 582 C ASP A 43 4.303 -9.486 -11.140 1.00 0.00 C ATOM 583 O ASP A 43 3.447 -9.055 -11.911 1.00 0.00 O ATOM 584 CB ASP A 43 5.989 -11.230 -11.635 1.00 0.00 C ATOM 585 CG ASP A 43 5.989 -11.874 -13.023 1.00 0.00 C ATOM 586 OD1 ASP A 43 6.900 -11.532 -13.807 1.00 0.00 O ATOM 587 OD2 ASP A 43 5.077 -12.693 -13.268 1.00 0.00 O ATOM 0 H ASP A 43 7.449 -9.611 -10.421 1.00 0.00 H new ATOM 0 HA ASP A 43 5.883 -9.322 -12.626 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.950 -11.426 -11.160 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.227 -11.716 -11.025 1.00 0.00 H new ATOM 592 N TRP A 44 4.086 -9.779 -9.866 1.00 0.00 N ATOM 593 CA TRP A 44 2.771 -9.605 -9.272 1.00 0.00 C ATOM 594 C TRP A 44 2.330 -8.160 -9.514 1.00 0.00 C ATOM 595 O TRP A 44 1.243 -7.918 -10.036 1.00 0.00 O ATOM 596 CB TRP A 44 2.785 -9.985 -7.790 1.00 0.00 C ATOM 597 CG TRP A 44 1.416 -9.894 -7.112 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.564 -10.891 -6.837 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.773 -8.695 -6.631 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.577 -10.424 -6.216 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.446 -9.046 -6.087 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.207 -7.358 -6.654 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.331 -8.118 -5.526 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.311 -6.442 -6.090 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.920 -6.780 -5.539 1.00 0.00 C ATOM 0 H TRP A 44 4.798 -10.136 -9.229 1.00 0.00 H new ATOM 0 HA TRP A 44 2.046 -10.273 -9.737 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.162 -11.003 -7.690 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.483 -9.333 -7.265 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.747 -11.929 -7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.370 -10.987 -5.908 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.157 -7.061 -7.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.280 -8.418 -5.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.596 -5.400 -6.082 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.557 -6.013 -5.123 1.00 0.00 H new ATOM 616 N LEU A 45 3.197 -7.237 -9.124 1.00 0.00 N ATOM 617 CA LEU A 45 2.911 -5.822 -9.293 1.00 0.00 C ATOM 618 C LEU A 45 2.569 -5.547 -10.759 1.00 0.00 C ATOM 619 O LEU A 45 1.493 -5.035 -11.063 1.00 0.00 O ATOM 620 CB LEU A 45 4.068 -4.975 -8.761 1.00 0.00 C ATOM 621 CG LEU A 45 4.265 -4.984 -7.244 1.00 0.00 C ATOM 622 CD1 LEU A 45 5.702 -4.611 -6.875 1.00 0.00 C ATOM 623 CD2 LEU A 45 3.243 -4.080 -6.553 1.00 0.00 C ATOM 0 H LEU A 45 4.098 -7.441 -8.691 1.00 0.00 H new ATOM 0 HA LEU A 45 2.040 -5.536 -8.704 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.990 -5.320 -9.229 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.915 -3.944 -9.081 1.00 0.00 H new ATOM 0 HG LEU A 45 4.093 -5.998 -6.884 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.815 -4.625 -5.791 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.390 -5.329 -7.321 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.927 -3.613 -7.250 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.405 -4.105 -5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.358 -3.058 -6.914 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.236 -4.432 -6.776 1.00 0.00 H new ATOM 635 N MET A 46 3.505 -5.898 -11.628 1.00 0.00 N ATOM 636 CA MET A 46 3.317 -5.695 -13.054 1.00 0.00 C ATOM 637 C MET A 46 2.009 -6.331 -13.530 1.00 0.00 C ATOM 638 O MET A 46 1.344 -5.800 -14.418 1.00 0.00 O ATOM 639 CB MET A 46 4.491 -6.310 -13.817 1.00 0.00 C ATOM 640 CG MET A 46 5.668 -5.335 -13.891 1.00 0.00 C ATOM 641 SD MET A 46 6.148 -4.832 -12.248 1.00 0.00 S ATOM 642 CE MET A 46 5.522 -3.160 -12.241 1.00 0.00 C ATOM 0 H MET A 46 4.397 -6.322 -11.372 1.00 0.00 H new ATOM 0 HA MET A 46 3.270 -4.623 -13.246 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.807 -7.230 -13.325 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.174 -6.580 -14.824 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.511 -5.807 -14.396 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.391 -4.462 -14.481 1.00 0.00 H new ATOM 0 HE1 MET A 46 6.356 -2.459 -12.273 1.00 0.00 H new ATOM 0 HE2 MET A 46 4.885 -3.006 -13.112 1.00 0.00 H new ATOM 0 HE3 MET A 46 4.942 -2.992 -11.333 1.00 0.00 H new