USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=5 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 Set 1.1: A 19 MET CE :methyl -127:sc= -0.969 (180deg=-2.66!) USER MOD Set 1.2: A 42 MET CE :methyl 137:sc= -0.62 (180deg=-0.000926) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 95:sc= 0.159 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -76:sc= -0.207 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.895 -3.534 -0.538 1.00 0.00 N ATOM 92 CA LEU A 10 19.562 -3.718 0.864 1.00 0.00 C ATOM 93 C LEU A 10 18.848 -5.059 1.043 1.00 0.00 C ATOM 94 O LEU A 10 19.368 -5.960 1.699 1.00 0.00 O ATOM 95 CB LEU A 10 18.762 -2.522 1.386 1.00 0.00 C ATOM 96 CG LEU A 10 19.568 -1.257 1.688 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.866 -0.478 0.406 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.859 -0.392 2.733 1.00 0.00 C ATOM 0 HA LEU A 10 20.468 -3.755 1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.996 -2.274 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 10 18.245 -2.825 2.296 1.00 0.00 H new ATOM 0 HG LEU A 10 20.526 -1.555 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.440 0.416 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.442 -1.105 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.929 -0.190 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.453 0.501 2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.878 -0.100 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.741 -0.960 3.656 1.00 0.00 H new ATOM 110 N THR A 11 17.669 -5.150 0.446 1.00 0.00 N ATOM 111 CA THR A 11 16.879 -6.367 0.531 1.00 0.00 C ATOM 112 C THR A 11 15.926 -6.469 -0.662 1.00 0.00 C ATOM 113 O THR A 11 16.095 -5.765 -1.657 1.00 0.00 O ATOM 114 CB THR A 11 16.162 -6.372 1.883 1.00 0.00 C ATOM 115 OG1 THR A 11 15.460 -5.132 1.909 1.00 0.00 O ATOM 116 CG2 THR A 11 17.134 -6.275 3.061 1.00 0.00 C ATOM 0 H THR A 11 17.241 -4.401 -0.099 1.00 0.00 H new ATOM 0 HA THR A 11 17.511 -7.253 0.479 1.00 0.00 H new ATOM 0 HB THR A 11 15.569 -7.282 1.976 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.966 -5.054 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 11 16.574 -6.282 3.996 1.00 0.00 H new ATOM 0 HG22 THR A 11 17.817 -7.124 3.040 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.704 -5.349 2.987 1.00 0.00 H new ATOM 124 N ALA A 12 14.947 -7.350 -0.523 1.00 0.00 N ATOM 125 CA ALA A 12 13.968 -7.553 -1.576 1.00 0.00 C ATOM 126 C ALA A 12 12.996 -6.372 -1.598 1.00 0.00 C ATOM 127 O ALA A 12 12.608 -5.901 -2.666 1.00 0.00 O ATOM 128 CB ALA A 12 13.256 -8.890 -1.361 1.00 0.00 C ATOM 0 H ALA A 12 14.811 -7.932 0.304 1.00 0.00 H new ATOM 0 HA ALA A 12 14.456 -7.596 -2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.521 -9.042 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.986 -9.699 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.753 -8.883 -0.394 1.00 0.00 H new ATOM 134 N LEU A 13 12.629 -5.926 -0.405 1.00 0.00 N ATOM 135 CA LEU A 13 11.709 -4.809 -0.273 1.00 0.00 C ATOM 136 C LEU A 13 12.429 -3.514 -0.656 1.00 0.00 C ATOM 137 O LEU A 13 12.068 -2.865 -1.636 1.00 0.00 O ATOM 138 CB LEU A 13 11.097 -4.781 1.128 1.00 0.00 C ATOM 139 CG LEU A 13 9.576 -4.631 1.193 1.00 0.00 C ATOM 140 CD1 LEU A 13 9.082 -3.608 0.168 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.884 -5.986 1.030 1.00 0.00 C ATOM 0 H LEU A 13 12.952 -6.318 0.479 1.00 0.00 H new ATOM 0 HA LEU A 13 10.870 -4.923 -0.959 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.374 -5.701 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.547 -3.958 1.683 1.00 0.00 H new ATOM 0 HG LEU A 13 9.312 -4.251 2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.998 -3.520 0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.538 -2.639 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.358 -3.935 -0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.804 -5.851 1.080 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.152 -6.417 0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.203 -6.656 1.828 1.00 0.00 H new ATOM 153 N GLU A 14 13.435 -3.177 0.138 1.00 0.00 N ATOM 154 CA GLU A 14 14.208 -1.971 -0.105 1.00 0.00 C ATOM 155 C GLU A 14 14.441 -1.783 -1.605 1.00 0.00 C ATOM 156 O GLU A 14 14.201 -0.703 -2.144 1.00 0.00 O ATOM 157 CB GLU A 14 15.536 -2.009 0.655 1.00 0.00 C ATOM 158 CG GLU A 14 15.309 -1.879 2.163 1.00 0.00 C ATOM 159 CD GLU A 14 14.569 -0.582 2.496 1.00 0.00 C ATOM 160 OE1 GLU A 14 15.160 0.489 2.241 1.00 0.00 O ATOM 161 OE2 GLU A 14 13.430 -0.692 2.999 1.00 0.00 O ATOM 0 H GLU A 14 13.732 -3.718 0.950 1.00 0.00 H new ATOM 0 HA GLU A 14 13.639 -1.118 0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.055 -2.943 0.441 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.180 -1.200 0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.734 -2.732 2.523 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.267 -1.899 2.682 1.00 0.00 H new ATOM 168 N SER A 15 14.905 -2.850 -2.238 1.00 0.00 N ATOM 169 CA SER A 15 15.172 -2.816 -3.666 1.00 0.00 C ATOM 170 C SER A 15 13.995 -2.176 -4.404 1.00 0.00 C ATOM 171 O SER A 15 14.146 -1.131 -5.034 1.00 0.00 O ATOM 172 CB SER A 15 15.439 -4.221 -4.210 1.00 0.00 C ATOM 173 OG SER A 15 16.832 -4.521 -4.254 1.00 0.00 O ATOM 0 H SER A 15 15.103 -3.744 -1.788 1.00 0.00 H new ATOM 0 HA SER A 15 16.066 -2.215 -3.832 1.00 0.00 H new ATOM 0 HB2 SER A 15 14.930 -4.955 -3.585 1.00 0.00 H new ATOM 0 HB3 SER A 15 15.018 -4.308 -5.211 1.00 0.00 H new ATOM 0 HG SER A 15 17.089 -5.003 -3.440 1.00 0.00 H new ATOM 179 N LEU A 16 12.847 -2.831 -4.301 1.00 0.00 N ATOM 180 CA LEU A 16 11.644 -2.339 -4.951 1.00 0.00 C ATOM 181 C LEU A 16 11.409 -0.883 -4.544 1.00 0.00 C ATOM 182 O LEU A 16 11.031 -0.057 -5.372 1.00 0.00 O ATOM 183 CB LEU A 16 10.460 -3.261 -4.653 1.00 0.00 C ATOM 184 CG LEU A 16 10.651 -4.736 -5.009 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.303 -5.442 -5.165 1.00 0.00 C ATOM 186 CD2 LEU A 16 11.526 -4.890 -6.255 1.00 0.00 C ATOM 0 H LEU A 16 12.725 -3.698 -3.777 1.00 0.00 H new ATOM 0 HA LEU A 16 11.763 -2.351 -6.034 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.230 -3.191 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.590 -2.887 -5.193 1.00 0.00 H new ATOM 0 HG LEU A 16 11.175 -5.221 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.468 -6.489 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.748 -5.378 -4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.731 -4.963 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.646 -5.948 -6.487 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.052 -4.386 -7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.504 -4.446 -6.070 1.00 0.00 H new ATOM 198 N ILE A 17 11.642 -0.614 -3.267 1.00 0.00 N ATOM 199 CA ILE A 17 11.460 0.727 -2.740 1.00 0.00 C ATOM 200 C ILE A 17 12.454 1.675 -3.414 1.00 0.00 C ATOM 201 O ILE A 17 12.212 2.878 -3.497 1.00 0.00 O ATOM 202 CB ILE A 17 11.555 0.720 -1.213 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.315 0.077 -0.589 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.803 2.130 -0.673 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.602 -0.398 0.837 1.00 0.00 C ATOM 0 H ILE A 17 11.955 -1.302 -2.583 1.00 0.00 H new ATOM 0 HA ILE A 17 10.461 1.095 -2.972 1.00 0.00 H new ATOM 0 HB ILE A 17 12.412 0.110 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.495 0.795 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.992 -0.767 -1.199 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.866 2.097 0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.738 2.516 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.982 2.783 -0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.704 -0.851 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.406 -1.134 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.901 0.452 1.450 1.00 0.00 H new ATOM 217 N GLU A 18 13.552 1.096 -3.879 1.00 0.00 N ATOM 218 CA GLU A 18 14.584 1.874 -4.543 1.00 0.00 C ATOM 219 C GLU A 18 14.227 2.081 -6.016 1.00 0.00 C ATOM 220 O GLU A 18 14.838 2.904 -6.697 1.00 0.00 O ATOM 221 CB GLU A 18 15.952 1.206 -4.399 1.00 0.00 C ATOM 222 CG GLU A 18 16.828 1.960 -3.397 1.00 0.00 C ATOM 223 CD GLU A 18 18.026 2.607 -4.094 1.00 0.00 C ATOM 224 OE1 GLU A 18 17.796 3.244 -5.145 1.00 0.00 O ATOM 225 OE2 GLU A 18 19.146 2.452 -3.560 1.00 0.00 O ATOM 0 H GLU A 18 13.749 0.098 -3.809 1.00 0.00 H new ATOM 0 HA GLU A 18 14.641 2.851 -4.062 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.824 0.174 -4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.448 1.173 -5.369 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.237 2.727 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.178 1.274 -2.626 1.00 0.00 H new ATOM 232 N MET A 19 13.239 1.321 -6.465 1.00 0.00 N ATOM 233 CA MET A 19 12.793 1.411 -7.845 1.00 0.00 C ATOM 234 C MET A 19 11.740 2.508 -8.011 1.00 0.00 C ATOM 235 O MET A 19 11.424 2.907 -9.131 1.00 0.00 O ATOM 236 CB MET A 19 12.204 0.068 -8.280 1.00 0.00 C ATOM 237 CG MET A 19 13.309 -0.913 -8.677 1.00 0.00 C ATOM 238 SD MET A 19 12.795 -1.872 -10.092 1.00 0.00 S ATOM 239 CE MET A 19 12.416 -3.423 -9.294 1.00 0.00 C ATOM 0 H MET A 19 12.735 0.640 -5.897 1.00 0.00 H new ATOM 0 HA MET A 19 13.651 1.660 -8.469 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.613 -0.354 -7.467 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.527 0.219 -9.121 1.00 0.00 H new ATOM 0 HG2 MET A 19 14.224 -0.368 -8.910 1.00 0.00 H new ATOM 0 HG3 MET A 19 13.536 -1.575 -7.842 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.955 -4.229 -9.791 1.00 0.00 H new ATOM 0 HE2 MET A 19 12.717 -3.377 -8.247 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.344 -3.611 -9.355 1.00 0.00 H new ATOM 249 N GLY A 20 11.225 2.966 -6.879 1.00 0.00 N ATOM 250 CA GLY A 20 10.214 4.009 -6.885 1.00 0.00 C ATOM 251 C GLY A 20 8.889 3.492 -6.319 1.00 0.00 C ATOM 252 O GLY A 20 7.999 4.278 -5.996 1.00 0.00 O ATOM 0 H GLY A 20 11.489 2.634 -5.952 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.559 4.858 -6.295 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.063 4.368 -7.903 1.00 0.00 H new ATOM 256 N PHE A 21 8.801 2.174 -6.216 1.00 0.00 N ATOM 257 CA PHE A 21 7.600 1.544 -5.694 1.00 0.00 C ATOM 258 C PHE A 21 7.400 1.883 -4.216 1.00 0.00 C ATOM 259 O PHE A 21 8.358 1.903 -3.445 1.00 0.00 O ATOM 260 CB PHE A 21 7.791 0.032 -5.837 1.00 0.00 C ATOM 261 CG PHE A 21 7.701 -0.473 -7.278 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.571 -0.258 -8.005 1.00 0.00 C ATOM 263 CD2 PHE A 21 8.750 -1.138 -7.832 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.488 -0.727 -9.342 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.666 -1.607 -9.170 1.00 0.00 C ATOM 266 CZ PHE A 21 7.536 -1.392 -9.897 1.00 0.00 C ATOM 0 H PHE A 21 9.541 1.526 -6.485 1.00 0.00 H new ATOM 0 HA PHE A 21 6.726 1.898 -6.241 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.763 -0.241 -5.427 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.037 -0.477 -5.237 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.738 0.269 -7.565 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.647 -1.309 -7.255 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.591 -0.555 -9.919 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.499 -2.134 -9.611 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.472 -1.749 -10.914 1.00 0.00 H new ATOM 276 N PRO A 22 6.116 2.150 -3.856 1.00 0.00 N ATOM 277 CA PRO A 22 5.778 2.487 -2.483 1.00 0.00 C ATOM 278 C PRO A 22 5.808 1.246 -1.590 1.00 0.00 C ATOM 279 O PRO A 22 5.315 0.187 -1.976 1.00 0.00 O ATOM 280 CB PRO A 22 4.403 3.129 -2.564 1.00 0.00 C ATOM 281 CG PRO A 22 3.824 2.708 -3.905 1.00 0.00 C ATOM 282 CD PRO A 22 4.956 2.136 -4.742 1.00 0.00 C ATOM 0 HA PRO A 22 6.496 3.170 -2.028 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.768 2.797 -1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.474 4.214 -2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.039 1.965 -3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.369 3.561 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.727 1.125 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.132 2.737 -5.634 1.00 0.00 H new ATOM 290 N ARG A 23 6.391 1.417 -0.413 1.00 0.00 N ATOM 291 CA ARG A 23 6.492 0.324 0.539 1.00 0.00 C ATOM 292 C ARG A 23 5.182 -0.466 0.581 1.00 0.00 C ATOM 293 O ARG A 23 5.157 -1.651 0.254 1.00 0.00 O ATOM 294 CB ARG A 23 6.812 0.842 1.942 1.00 0.00 C ATOM 295 CG ARG A 23 7.278 -0.294 2.854 1.00 0.00 C ATOM 296 CD ARG A 23 8.392 0.176 3.791 1.00 0.00 C ATOM 297 NE ARG A 23 9.322 -0.940 4.072 1.00 0.00 N ATOM 298 CZ ARG A 23 9.051 -1.952 4.907 1.00 0.00 C ATOM 299 NH1 ARG A 23 7.876 -1.995 5.549 1.00 0.00 N ATOM 300 NH2 ARG A 23 9.956 -2.922 5.101 1.00 0.00 N ATOM 0 H ARG A 23 6.799 2.297 -0.097 1.00 0.00 H new ATOM 0 HA ARG A 23 7.303 -0.327 0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.587 1.607 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.928 1.316 2.369 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.436 -0.663 3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.635 -1.128 2.249 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.934 1.006 3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.963 0.546 4.722 1.00 0.00 H new ATOM 0 HE ARG A 23 10.226 -0.939 3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.187 -1.257 5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.670 -2.766 6.185 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.851 -2.890 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.750 -3.692 5.737 1.00 0.00 H new ATOM 314 N GLY A 24 4.125 0.224 0.985 1.00 0.00 N ATOM 315 CA GLY A 24 2.815 -0.398 1.074 1.00 0.00 C ATOM 316 C GLY A 24 2.536 -1.267 -0.154 1.00 0.00 C ATOM 317 O GLY A 24 1.930 -2.331 -0.042 1.00 0.00 O ATOM 0 H GLY A 24 4.149 1.208 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.758 -1.008 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.048 0.372 1.161 1.00 0.00 H new ATOM 321 N ARG A 25 2.993 -0.781 -1.299 1.00 0.00 N ATOM 322 CA ARG A 25 2.800 -1.500 -2.547 1.00 0.00 C ATOM 323 C ARG A 25 3.826 -2.627 -2.674 1.00 0.00 C ATOM 324 O ARG A 25 3.461 -3.787 -2.860 1.00 0.00 O ATOM 325 CB ARG A 25 2.931 -0.562 -3.749 1.00 0.00 C ATOM 326 CG ARG A 25 3.166 -1.352 -5.038 1.00 0.00 C ATOM 327 CD ARG A 25 2.215 -0.892 -6.145 1.00 0.00 C ATOM 328 NE ARG A 25 2.540 0.495 -6.547 1.00 0.00 N ATOM 329 CZ ARG A 25 2.276 1.007 -7.756 1.00 0.00 C ATOM 330 NH1 ARG A 25 1.683 0.251 -8.690 1.00 0.00 N ATOM 331 NH2 ARG A 25 2.606 2.276 -8.033 1.00 0.00 N ATOM 0 H ARG A 25 3.496 0.102 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 25 1.794 -1.919 -2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.027 0.039 -3.846 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.757 0.130 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.198 -1.224 -5.364 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.021 -2.416 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.296 -1.557 -7.005 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.184 -0.946 -5.796 1.00 0.00 H new ATOM 0 HE ARG A 25 2.993 1.098 -5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.432 -0.715 -8.480 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.482 0.642 -9.611 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.058 2.852 -7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.405 2.666 -8.954 1.00 0.00 H new ATOM 345 N ALA A 26 5.091 -2.247 -2.569 1.00 0.00 N ATOM 346 CA ALA A 26 6.173 -3.212 -2.670 1.00 0.00 C ATOM 347 C ALA A 26 5.936 -4.344 -1.669 1.00 0.00 C ATOM 348 O ALA A 26 5.852 -5.510 -2.054 1.00 0.00 O ATOM 349 CB ALA A 26 7.511 -2.504 -2.443 1.00 0.00 C ATOM 0 H ALA A 26 5.391 -1.284 -2.415 1.00 0.00 H new ATOM 0 HA ALA A 26 6.202 -3.653 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.323 -3.227 -2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.645 -1.728 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.520 -2.051 -1.451 1.00 0.00 H new ATOM 355 N GLU A 27 5.835 -3.963 -0.405 1.00 0.00 N ATOM 356 CA GLU A 27 5.609 -4.932 0.654 1.00 0.00 C ATOM 357 C GLU A 27 4.490 -5.898 0.259 1.00 0.00 C ATOM 358 O GLU A 27 4.661 -7.114 0.330 1.00 0.00 O ATOM 359 CB GLU A 27 5.289 -4.234 1.977 1.00 0.00 C ATOM 360 CG GLU A 27 6.558 -3.677 2.624 1.00 0.00 C ATOM 361 CD GLU A 27 6.887 -4.424 3.919 1.00 0.00 C ATOM 362 OE1 GLU A 27 5.985 -4.487 4.782 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.033 -4.914 4.015 1.00 0.00 O ATOM 0 H GLU A 27 5.906 -2.996 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 27 6.525 -5.506 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.580 -3.425 1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.809 -4.938 2.657 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.393 -3.763 1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.427 -2.616 2.835 1.00 0.00 H new ATOM 370 N LYS A 28 3.369 -5.320 -0.149 1.00 0.00 N ATOM 371 CA LYS A 28 2.222 -6.115 -0.555 1.00 0.00 C ATOM 372 C LYS A 28 2.704 -7.319 -1.366 1.00 0.00 C ATOM 373 O LYS A 28 2.700 -8.446 -0.873 1.00 0.00 O ATOM 374 CB LYS A 28 1.202 -5.245 -1.292 1.00 0.00 C ATOM 375 CG LYS A 28 -0.208 -5.825 -1.161 1.00 0.00 C ATOM 376 CD LYS A 28 -1.220 -4.986 -1.944 1.00 0.00 C ATOM 377 CE LYS A 28 -2.637 -5.537 -1.774 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.562 -4.465 -1.341 1.00 0.00 N ATOM 0 H LYS A 28 3.231 -4.311 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 28 1.700 -6.507 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.222 -4.233 -0.888 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.473 -5.173 -2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.219 -6.851 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.495 -5.860 -0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.184 -3.952 -1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.953 -4.980 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.982 -5.965 -2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.635 -6.342 -1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.519 -4.856 -1.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.240 -4.075 -0.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.577 -3.710 -2.056 1.00 0.00 H new ATOM 392 N ALA A 29 3.107 -7.040 -2.597 1.00 0.00 N ATOM 393 CA ALA A 29 3.590 -8.087 -3.482 1.00 0.00 C ATOM 394 C ALA A 29 4.501 -9.032 -2.696 1.00 0.00 C ATOM 395 O ALA A 29 4.176 -10.203 -2.512 1.00 0.00 O ATOM 396 CB ALA A 29 4.300 -7.454 -4.681 1.00 0.00 C ATOM 0 H ALA A 29 3.109 -6.104 -3.003 1.00 0.00 H new ATOM 0 HA ALA A 29 2.759 -8.677 -3.870 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.662 -8.239 -5.345 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.602 -6.815 -5.222 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.142 -6.857 -4.331 1.00 0.00 H new ATOM 402 N LEU A 30 5.626 -8.487 -2.255 1.00 0.00 N ATOM 403 CA LEU A 30 6.586 -9.267 -1.494 1.00 0.00 C ATOM 404 C LEU A 30 5.838 -10.201 -0.541 1.00 0.00 C ATOM 405 O LEU A 30 6.249 -11.342 -0.333 1.00 0.00 O ATOM 406 CB LEU A 30 7.588 -8.347 -0.792 1.00 0.00 C ATOM 407 CG LEU A 30 8.848 -7.997 -1.587 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.467 -9.249 -2.211 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.555 -6.920 -2.633 1.00 0.00 C ATOM 0 H LEU A 30 5.893 -7.515 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 30 7.177 -9.896 -2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.078 -7.420 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.891 -8.819 0.143 1.00 0.00 H new ATOM 0 HG LEU A 30 9.584 -7.583 -0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.361 -8.973 -2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.735 -9.954 -1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.747 -9.714 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.467 -6.690 -3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.795 -7.282 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.194 -6.019 -2.137 1.00 0.00 H new ATOM 421 N ALA A 31 4.752 -9.683 0.013 1.00 0.00 N ATOM 422 CA ALA A 31 3.942 -10.457 0.939 1.00 0.00 C ATOM 423 C ALA A 31 3.156 -11.514 0.161 1.00 0.00 C ATOM 424 O ALA A 31 3.448 -12.705 0.258 1.00 0.00 O ATOM 425 CB ALA A 31 3.030 -9.516 1.729 1.00 0.00 C ATOM 0 H ALA A 31 4.414 -8.737 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 31 4.573 -10.979 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.422 -10.096 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.638 -8.803 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.379 -8.977 1.040 1.00 0.00 H new ATOM 431 N LEU A 32 2.174 -11.041 -0.592 1.00 0.00 N ATOM 432 CA LEU A 32 1.344 -11.931 -1.385 1.00 0.00 C ATOM 433 C LEU A 32 2.224 -13.004 -2.028 1.00 0.00 C ATOM 434 O LEU A 32 2.011 -14.197 -1.814 1.00 0.00 O ATOM 435 CB LEU A 32 0.513 -11.133 -2.392 1.00 0.00 C ATOM 436 CG LEU A 32 -0.669 -10.350 -1.817 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.186 -9.186 -0.950 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.612 -9.886 -2.928 1.00 0.00 C ATOM 0 H LEU A 32 1.935 -10.053 -0.670 1.00 0.00 H new ATOM 0 HA LEU A 32 0.624 -12.447 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.173 -10.432 -2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.134 -11.822 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.239 -11.017 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.046 -8.646 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.412 -9.571 -0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.420 -8.510 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.443 -9.332 -2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.070 -9.242 -3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.996 -10.753 -3.465 1.00 0.00 H new ATOM 450 N THR A 33 3.195 -12.543 -2.803 1.00 0.00 N ATOM 451 CA THR A 33 4.108 -13.449 -3.478 1.00 0.00 C ATOM 452 C THR A 33 4.595 -14.532 -2.514 1.00 0.00 C ATOM 453 O THR A 33 4.572 -15.717 -2.843 1.00 0.00 O ATOM 454 CB THR A 33 5.242 -12.616 -4.079 1.00 0.00 C ATOM 455 OG1 THR A 33 5.864 -12.010 -2.949 1.00 0.00 O ATOM 456 CG2 THR A 33 4.727 -11.432 -4.900 1.00 0.00 C ATOM 0 H THR A 33 3.369 -11.553 -2.978 1.00 0.00 H new ATOM 0 HA THR A 33 3.610 -13.980 -4.289 1.00 0.00 H new ATOM 0 HB THR A 33 5.864 -13.251 -4.709 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.310 -11.268 -2.629 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.572 -10.874 -5.304 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.109 -11.799 -5.720 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.132 -10.778 -4.262 1.00 0.00 H new ATOM 464 N GLY A 34 5.024 -14.087 -1.342 1.00 0.00 N ATOM 465 CA GLY A 34 5.515 -15.003 -0.327 1.00 0.00 C ATOM 466 C GLY A 34 7.009 -14.792 -0.075 1.00 0.00 C ATOM 467 O GLY A 34 7.739 -15.747 0.189 1.00 0.00 O ATOM 0 H GLY A 34 5.042 -13.103 -1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.962 -14.855 0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.337 -16.031 -0.643 1.00 0.00 H new ATOM 471 N ASN A 35 7.421 -13.536 -0.166 1.00 0.00 N ATOM 472 CA ASN A 35 8.815 -13.187 0.049 1.00 0.00 C ATOM 473 C ASN A 35 9.705 -14.181 -0.700 1.00 0.00 C ATOM 474 O ASN A 35 10.493 -14.899 -0.086 1.00 0.00 O ATOM 475 CB ASN A 35 9.177 -13.254 1.534 1.00 0.00 C ATOM 476 CG ASN A 35 8.294 -12.312 2.356 1.00 0.00 C ATOM 477 OD1 ASN A 35 7.484 -12.730 3.167 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.496 -11.023 2.102 1.00 0.00 N ATOM 0 H ASN A 35 6.813 -12.747 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 35 8.969 -12.171 -0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.060 -14.276 1.895 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.225 -12.986 1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.956 -10.315 2.599 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.191 -10.742 1.410 1.00 0.00 H new ATOM 485 N GLN A 36 9.551 -14.190 -2.016 1.00 0.00 N ATOM 486 CA GLN A 36 10.332 -15.084 -2.855 1.00 0.00 C ATOM 487 C GLN A 36 11.515 -14.335 -3.471 1.00 0.00 C ATOM 488 O GLN A 36 12.621 -14.868 -3.545 1.00 0.00 O ATOM 489 CB GLN A 36 9.460 -15.718 -3.940 1.00 0.00 C ATOM 490 CG GLN A 36 8.369 -16.596 -3.323 1.00 0.00 C ATOM 491 CD GLN A 36 8.403 -18.008 -3.911 1.00 0.00 C ATOM 492 OE1 GLN A 36 9.216 -18.841 -3.547 1.00 0.00 O ATOM 493 NE2 GLN A 36 7.476 -18.229 -4.840 1.00 0.00 N ATOM 0 H GLN A 36 8.897 -13.593 -2.522 1.00 0.00 H new ATOM 0 HA GLN A 36 10.721 -15.889 -2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.003 -14.937 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.081 -16.317 -4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.504 -16.645 -2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.392 -16.147 -3.502 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.826 -17.487 -5.098 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.416 -19.140 -5.294 1.00 0.00 H new ATOM 502 N GLY A 37 11.242 -13.110 -3.896 1.00 0.00 N ATOM 503 CA GLY A 37 12.271 -12.282 -4.503 1.00 0.00 C ATOM 504 C GLY A 37 11.650 -11.142 -5.313 1.00 0.00 C ATOM 505 O GLY A 37 10.431 -10.980 -5.329 1.00 0.00 O ATOM 0 H GLY A 37 10.324 -12.671 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.917 -11.872 -3.727 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.899 -12.893 -5.151 1.00 0.00 H new ATOM 509 N ILE A 38 12.517 -10.381 -5.965 1.00 0.00 N ATOM 510 CA ILE A 38 12.069 -9.261 -6.774 1.00 0.00 C ATOM 511 C ILE A 38 11.290 -9.788 -7.980 1.00 0.00 C ATOM 512 O ILE A 38 10.080 -9.587 -8.078 1.00 0.00 O ATOM 513 CB ILE A 38 13.252 -8.365 -7.150 1.00 0.00 C ATOM 514 CG1 ILE A 38 13.736 -7.561 -5.942 1.00 0.00 C ATOM 515 CG2 ILE A 38 12.901 -7.463 -8.335 1.00 0.00 C ATOM 516 CD1 ILE A 38 14.847 -6.588 -6.341 1.00 0.00 C ATOM 0 H ILE A 38 13.528 -10.518 -5.949 1.00 0.00 H new ATOM 0 HA ILE A 38 11.387 -8.629 -6.205 1.00 0.00 H new ATOM 0 HB ILE A 38 14.078 -9.003 -7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 38 12.901 -7.009 -5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.101 -8.240 -5.172 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.758 -6.837 -8.582 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.641 -8.078 -9.196 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.053 -6.830 -8.072 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.173 -6.029 -5.464 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.690 -7.146 -6.750 1.00 0.00 H new ATOM 0 HD13 ILE A 38 14.471 -5.895 -7.094 1.00 0.00 H new ATOM 528 N GLU A 39 12.014 -10.453 -8.868 1.00 0.00 N ATOM 529 CA GLU A 39 11.405 -11.010 -10.064 1.00 0.00 C ATOM 530 C GLU A 39 10.024 -11.584 -9.739 1.00 0.00 C ATOM 531 O GLU A 39 9.082 -11.418 -10.511 1.00 0.00 O ATOM 532 CB GLU A 39 12.306 -12.075 -10.693 1.00 0.00 C ATOM 533 CG GLU A 39 13.618 -11.461 -11.187 1.00 0.00 C ATOM 534 CD GLU A 39 14.817 -12.063 -10.453 1.00 0.00 C ATOM 535 OE1 GLU A 39 15.210 -13.187 -10.834 1.00 0.00 O ATOM 536 OE2 GLU A 39 15.313 -11.387 -9.526 1.00 0.00 O ATOM 0 H GLU A 39 13.017 -10.619 -8.783 1.00 0.00 H new ATOM 0 HA GLU A 39 11.282 -10.208 -10.792 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.518 -12.855 -9.962 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.787 -12.551 -11.525 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.721 -11.630 -12.259 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.598 -10.382 -11.035 1.00 0.00 H new ATOM 543 N ALA A 40 9.949 -12.246 -8.594 1.00 0.00 N ATOM 544 CA ALA A 40 8.699 -12.845 -8.157 1.00 0.00 C ATOM 545 C ALA A 40 7.707 -11.738 -7.796 1.00 0.00 C ATOM 546 O ALA A 40 6.562 -11.755 -8.246 1.00 0.00 O ATOM 547 CB ALA A 40 8.968 -13.791 -6.985 1.00 0.00 C ATOM 0 H ALA A 40 10.733 -12.381 -7.956 1.00 0.00 H new ATOM 0 HA ALA A 40 8.256 -13.436 -8.958 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.030 -14.240 -6.657 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.655 -14.576 -7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.410 -13.232 -6.160 1.00 0.00 H new ATOM 553 N ALA A 41 8.182 -10.801 -6.988 1.00 0.00 N ATOM 554 CA ALA A 41 7.351 -9.688 -6.562 1.00 0.00 C ATOM 555 C ALA A 41 6.948 -8.861 -7.784 1.00 0.00 C ATOM 556 O ALA A 41 5.763 -8.737 -8.091 1.00 0.00 O ATOM 557 CB ALA A 41 8.103 -8.859 -5.519 1.00 0.00 C ATOM 0 H ALA A 41 9.132 -10.790 -6.617 1.00 0.00 H new ATOM 0 HA ALA A 41 6.436 -10.050 -6.093 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.480 -8.024 -5.199 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.340 -9.485 -4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.026 -8.477 -5.955 1.00 0.00 H new ATOM 563 N MET A 42 7.956 -8.318 -8.450 1.00 0.00 N ATOM 564 CA MET A 42 7.721 -7.506 -9.632 1.00 0.00 C ATOM 565 C MET A 42 6.575 -8.076 -10.470 1.00 0.00 C ATOM 566 O MET A 42 5.611 -7.373 -10.769 1.00 0.00 O ATOM 567 CB MET A 42 8.995 -7.455 -10.478 1.00 0.00 C ATOM 568 CG MET A 42 9.897 -6.298 -10.042 1.00 0.00 C ATOM 569 SD MET A 42 11.389 -6.285 -11.021 1.00 0.00 S ATOM 570 CE MET A 42 11.139 -4.781 -11.948 1.00 0.00 C ATOM 0 H MET A 42 8.938 -8.424 -8.194 1.00 0.00 H new ATOM 0 HA MET A 42 7.447 -6.501 -9.311 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.535 -8.397 -10.385 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.733 -7.340 -11.530 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.369 -5.351 -10.156 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.146 -6.398 -8.986 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.071 -4.217 -11.984 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.824 -5.027 -12.962 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.369 -4.179 -11.465 1.00 0.00 H new ATOM 580 N ASP A 43 6.717 -9.344 -10.825 1.00 0.00 N ATOM 581 CA ASP A 43 5.705 -10.017 -11.622 1.00 0.00 C ATOM 582 C ASP A 43 4.317 -9.629 -11.109 1.00 0.00 C ATOM 583 O ASP A 43 3.431 -9.299 -11.895 1.00 0.00 O ATOM 584 CB ASP A 43 5.841 -11.537 -11.515 1.00 0.00 C ATOM 585 CG ASP A 43 5.635 -12.298 -12.827 1.00 0.00 C ATOM 586 OD1 ASP A 43 6.569 -12.261 -13.657 1.00 0.00 O ATOM 587 OD2 ASP A 43 4.549 -12.900 -12.969 1.00 0.00 O ATOM 0 H ASP A 43 7.518 -9.924 -10.575 1.00 0.00 H new ATOM 0 HA ASP A 43 5.838 -9.715 -12.661 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.833 -11.772 -11.128 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.119 -11.901 -10.784 1.00 0.00 H new ATOM 592 N TRP A 44 4.172 -9.681 -9.793 1.00 0.00 N ATOM 593 CA TRP A 44 2.907 -9.339 -9.166 1.00 0.00 C ATOM 594 C TRP A 44 2.603 -7.873 -9.482 1.00 0.00 C ATOM 595 O TRP A 44 1.610 -7.570 -10.143 1.00 0.00 O ATOM 596 CB TRP A 44 2.942 -9.631 -7.664 1.00 0.00 C ATOM 597 CG TRP A 44 1.576 -9.546 -6.981 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.711 -10.540 -6.739 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.949 -8.356 -6.458 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.423 -10.080 -6.101 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.274 -8.710 -5.925 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.400 -7.024 -6.437 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.147 -7.790 -5.332 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.516 -6.117 -5.840 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.718 -6.457 -5.299 1.00 0.00 C ATOM 0 H TRP A 44 4.910 -9.955 -9.144 1.00 0.00 H new ATOM 0 HA TRP A 44 2.101 -9.956 -9.564 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.353 -10.628 -7.508 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.621 -8.927 -7.183 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.880 -11.572 -7.009 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.223 -10.642 -5.812 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.353 -6.725 -6.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.100 -8.092 -4.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.814 -5.080 -5.797 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.344 -5.697 -4.855 1.00 0.00 H new ATOM 616 N LEU A 45 3.476 -7.003 -8.996 1.00 0.00 N ATOM 617 CA LEU A 45 3.313 -5.576 -9.219 1.00 0.00 C ATOM 618 C LEU A 45 2.891 -5.336 -10.670 1.00 0.00 C ATOM 619 O LEU A 45 1.905 -4.647 -10.928 1.00 0.00 O ATOM 620 CB LEU A 45 4.582 -4.823 -8.816 1.00 0.00 C ATOM 621 CG LEU A 45 4.943 -4.865 -7.329 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.446 -4.669 -7.124 1.00 0.00 C ATOM 623 CD2 LEU A 45 4.119 -3.848 -6.536 1.00 0.00 C ATOM 0 H LEU A 45 4.298 -7.258 -8.449 1.00 0.00 H new ATOM 0 HA LEU A 45 2.519 -5.180 -8.586 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.418 -5.230 -9.384 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.472 -3.780 -9.114 1.00 0.00 H new ATOM 0 HG LEU A 45 4.692 -5.853 -6.944 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.675 -4.703 -6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.990 -5.462 -7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.745 -3.702 -7.529 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.395 -3.898 -5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.316 -2.845 -6.915 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.058 -4.075 -6.645 1.00 0.00 H new ATOM 635 N MET A 46 3.659 -5.917 -11.580 1.00 0.00 N ATOM 636 CA MET A 46 3.377 -5.775 -12.999 1.00 0.00 C ATOM 637 C MET A 46 1.973 -6.283 -13.332 1.00 0.00 C ATOM 638 O MET A 46 1.257 -5.668 -14.121 1.00 0.00 O ATOM 639 CB MET A 46 4.410 -6.562 -13.807 1.00 0.00 C ATOM 640 CG MET A 46 5.757 -5.837 -13.828 1.00 0.00 C ATOM 641 SD MET A 46 5.637 -4.353 -14.814 1.00 0.00 S ATOM 642 CE MET A 46 5.918 -3.120 -13.554 1.00 0.00 C ATOM 0 H MET A 46 4.476 -6.487 -11.363 1.00 0.00 H new ATOM 0 HA MET A 46 3.431 -4.717 -13.257 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.534 -7.555 -13.376 1.00 0.00 H new ATOM 0 HB3 MET A 46 4.051 -6.700 -14.827 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.059 -5.585 -12.812 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.526 -6.493 -14.236 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.877 -2.127 -14.001 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.150 -3.204 -12.785 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.899 -3.275 -13.105 1.00 0.00 H new