USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 20 HIS : no HD1:sc= -3.03! K(o=-5.8!,f=-2.8) USER MOD Set 1.2: A 24 MET CE :methyl 154:sc= -2.76! (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0121 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.063 X(o=-0.063,f=-0.063) USER MOD Single : A 21 SER OG : rot -80:sc= 0.953 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N GLY A 10 -14.463 8.141 -2.972 1.00 0.00 N ATOM 130 CA GLY A 10 -13.859 9.418 -2.623 1.00 0.00 C ATOM 131 C GLY A 10 -12.682 9.306 -1.663 1.00 0.00 C ATOM 132 O GLY A 10 -12.395 10.248 -0.926 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.524 9.911 -3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.620 10.058 -2.176 1.00 0.00 H new ATOM 136 N LEU A 11 -11.997 8.163 -1.662 1.00 0.00 N ATOM 137 CA LEU A 11 -10.855 7.965 -0.775 1.00 0.00 C ATOM 138 C LEU A 11 -9.550 8.406 -1.435 1.00 0.00 C ATOM 139 O LEU A 11 -8.465 8.123 -0.927 1.00 0.00 O ATOM 140 CB LEU A 11 -10.760 6.496 -0.352 1.00 0.00 C ATOM 141 CG LEU A 11 -10.614 5.487 -1.497 1.00 0.00 C ATOM 142 CD1 LEU A 11 -9.263 5.630 -2.180 1.00 0.00 C ATOM 143 CD2 LEU A 11 -10.802 4.068 -0.978 1.00 0.00 C ATOM 0 H LEU A 11 -12.212 7.366 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.010 8.584 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.908 6.384 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.652 6.243 0.221 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.388 5.695 -2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.185 4.903 -2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.166 6.637 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.468 5.453 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.696 3.362 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.049 3.856 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.796 3.969 -0.541 1.00 0.00 H new ATOM 155 N THR A 12 -9.656 9.093 -2.568 1.00 0.00 N ATOM 156 CA THR A 12 -8.477 9.559 -3.288 1.00 0.00 C ATOM 157 C THR A 12 -7.767 10.672 -2.525 1.00 0.00 C ATOM 158 O THR A 12 -6.562 10.596 -2.287 1.00 0.00 O ATOM 159 CB THR A 12 -8.861 10.039 -4.687 1.00 0.00 C ATOM 160 OG1 THR A 12 -9.883 11.018 -4.623 1.00 0.00 O ATOM 161 CG2 THR A 12 -9.343 8.921 -5.584 1.00 0.00 C ATOM 0 H THR A 12 -10.544 9.339 -3.006 1.00 0.00 H new ATOM 0 HA THR A 12 -7.788 8.719 -3.379 1.00 0.00 H new ATOM 0 HB THR A 12 -7.949 10.458 -5.112 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.112 11.312 -5.529 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.600 9.325 -6.563 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.554 8.177 -5.695 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.223 8.453 -5.142 1.00 0.00 H new ATOM 169 N ASP A 13 -8.513 11.704 -2.139 1.00 0.00 N ATOM 170 CA ASP A 13 -7.928 12.817 -1.399 1.00 0.00 C ATOM 171 C ASP A 13 -7.295 12.314 -0.107 1.00 0.00 C ATOM 172 O ASP A 13 -6.191 12.722 0.262 1.00 0.00 O ATOM 173 CB ASP A 13 -8.994 13.871 -1.087 1.00 0.00 C ATOM 174 CG ASP A 13 -8.431 15.066 -0.342 1.00 0.00 C ATOM 175 OD1 ASP A 13 -7.213 15.077 -0.067 1.00 0.00 O ATOM 176 OD2 ASP A 13 -9.211 15.992 -0.032 1.00 0.00 O ATOM 0 H ASP A 13 -9.512 11.792 -2.324 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.155 13.276 -2.016 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.449 14.209 -2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.786 13.416 -0.492 1.00 0.00 H new ATOM 181 N GLU A 14 -7.994 11.404 0.562 1.00 0.00 N ATOM 182 CA GLU A 14 -7.497 10.818 1.796 1.00 0.00 C ATOM 183 C GLU A 14 -6.283 9.955 1.507 1.00 0.00 C ATOM 184 O GLU A 14 -5.327 9.909 2.280 1.00 0.00 O ATOM 185 CB GLU A 14 -8.588 9.989 2.478 1.00 0.00 C ATOM 186 CG GLU A 14 -9.826 10.794 2.840 1.00 0.00 C ATOM 187 CD GLU A 14 -10.895 9.951 3.505 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.365 8.981 2.873 1.00 0.00 O ATOM 189 OE2 GLU A 14 -11.263 10.261 4.658 1.00 0.00 O ATOM 0 H GLU A 14 -8.907 11.057 0.268 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.207 11.623 2.472 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.877 9.171 1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.179 9.540 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.543 11.608 3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.236 11.249 1.938 1.00 0.00 H new ATOM 196 N GLN A 15 -6.339 9.282 0.373 1.00 0.00 N ATOM 197 CA GLN A 15 -5.258 8.414 -0.071 1.00 0.00 C ATOM 198 C GLN A 15 -3.983 9.219 -0.292 1.00 0.00 C ATOM 199 O GLN A 15 -2.909 8.845 0.178 1.00 0.00 O ATOM 200 CB GLN A 15 -5.661 7.695 -1.362 1.00 0.00 C ATOM 201 CG GLN A 15 -4.570 6.809 -1.941 1.00 0.00 C ATOM 202 CD GLN A 15 -5.013 6.085 -3.196 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.376 6.711 -4.192 1.00 0.00 O ATOM 204 NE2 GLN A 15 -4.989 4.757 -3.153 1.00 0.00 N ATOM 0 H GLN A 15 -7.132 9.320 -0.267 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.066 7.671 0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.544 7.086 -1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.945 8.439 -2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.694 7.418 -2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.265 6.078 -1.192 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.681 4.280 -2.306 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.279 4.215 -3.967 1.00 0.00 H new ATOM 213 N ALA A 16 -4.117 10.327 -1.007 1.00 0.00 N ATOM 214 CA ALA A 16 -2.983 11.196 -1.293 1.00 0.00 C ATOM 215 C ALA A 16 -2.377 11.745 -0.016 1.00 0.00 C ATOM 216 O ALA A 16 -1.181 11.605 0.238 1.00 0.00 O ATOM 217 CB ALA A 16 -3.407 12.332 -2.213 1.00 0.00 C ATOM 0 H ALA A 16 -5.002 10.646 -1.401 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.220 10.602 -1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.550 12.973 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.785 11.920 -3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.191 12.917 -1.732 1.00 0.00 H new ATOM 223 N GLN A 17 -3.219 12.373 0.776 1.00 0.00 N ATOM 224 CA GLN A 17 -2.801 12.964 2.039 1.00 0.00 C ATOM 225 C GLN A 17 -2.265 11.902 2.994 1.00 0.00 C ATOM 226 O GLN A 17 -1.279 12.125 3.697 1.00 0.00 O ATOM 227 CB GLN A 17 -3.970 13.707 2.689 1.00 0.00 C ATOM 228 CG GLN A 17 -4.524 14.836 1.835 1.00 0.00 C ATOM 229 CD GLN A 17 -3.488 15.900 1.530 1.00 0.00 C ATOM 230 OE1 GLN A 17 -2.941 16.528 2.437 1.00 0.00 O ATOM 231 NE2 GLN A 17 -3.212 16.108 0.248 1.00 0.00 N ATOM 0 H GLN A 17 -4.211 12.491 0.568 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.998 13.671 1.829 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.769 12.996 2.900 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.644 14.113 3.646 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.904 14.426 0.899 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.369 15.294 2.349 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.689 15.564 -0.471 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.523 16.811 -0.018 1.00 0.00 H new ATOM 240 N GLU A 18 -2.924 10.748 3.019 1.00 0.00 N ATOM 241 CA GLU A 18 -2.524 9.654 3.891 1.00 0.00 C ATOM 242 C GLU A 18 -1.128 9.146 3.541 1.00 0.00 C ATOM 243 O GLU A 18 -0.288 8.959 4.422 1.00 0.00 O ATOM 244 CB GLU A 18 -3.532 8.506 3.799 1.00 0.00 C ATOM 245 CG GLU A 18 -3.196 7.326 4.694 1.00 0.00 C ATOM 246 CD GLU A 18 -3.165 7.699 6.164 1.00 0.00 C ATOM 247 OE1 GLU A 18 -4.206 8.156 6.682 1.00 0.00 O ATOM 248 OE2 GLU A 18 -2.101 7.535 6.796 1.00 0.00 O ATOM 0 H GLU A 18 -3.741 10.548 2.442 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.502 10.034 4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.521 8.881 4.063 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.586 8.163 2.766 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.931 6.536 4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.226 6.920 4.405 1.00 0.00 H new ATOM 255 N LEU A 19 -0.888 8.920 2.253 1.00 0.00 N ATOM 256 CA LEU A 19 0.406 8.428 1.791 1.00 0.00 C ATOM 257 C LEU A 19 1.492 9.487 1.955 1.00 0.00 C ATOM 258 O LEU A 19 2.623 9.177 2.329 1.00 0.00 O ATOM 259 CB LEU A 19 0.317 7.994 0.327 1.00 0.00 C ATOM 260 CG LEU A 19 -0.613 6.809 0.057 1.00 0.00 C ATOM 261 CD1 LEU A 19 -0.639 6.479 -1.427 1.00 0.00 C ATOM 262 CD2 LEU A 19 -0.178 5.598 0.867 1.00 0.00 C ATOM 0 H LEU A 19 -1.572 9.069 1.511 1.00 0.00 H new ATOM 0 HA LEU A 19 0.674 7.568 2.404 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.020 8.843 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.317 7.738 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.622 7.084 0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.305 5.634 -1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.997 7.344 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.367 6.222 -1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.850 4.764 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.839 5.321 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.211 5.840 1.929 1.00 0.00 H new ATOM 274 N HIS A 20 1.144 10.735 1.671 1.00 0.00 N ATOM 275 CA HIS A 20 2.095 11.835 1.787 1.00 0.00 C ATOM 276 C HIS A 20 2.569 12.005 3.227 1.00 0.00 C ATOM 277 O HIS A 20 3.771 12.024 3.503 1.00 0.00 O ATOM 278 CB HIS A 20 1.456 13.132 1.289 1.00 0.00 C ATOM 279 CG HIS A 20 2.389 14.302 1.289 1.00 0.00 C ATOM 280 ND1 HIS A 20 3.542 14.345 0.533 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.333 15.482 1.954 1.00 0.00 C ATOM 282 CE1 HIS A 20 4.153 15.499 0.732 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.441 16.206 1.589 1.00 0.00 N ATOM 0 H HIS A 20 0.213 11.012 1.359 1.00 0.00 H new ATOM 0 HA HIS A 20 2.963 11.600 1.171 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.082 12.977 0.277 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.595 13.366 1.915 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.561 15.794 2.642 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.079 15.811 0.271 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.676 17.140 1.926 1.00 0.00 H new ATOM 292 N SER A 21 1.613 12.135 4.139 1.00 0.00 N ATOM 293 CA SER A 21 1.919 12.316 5.556 1.00 0.00 C ATOM 294 C SER A 21 2.665 11.115 6.127 1.00 0.00 C ATOM 295 O SER A 21 3.635 11.274 6.868 1.00 0.00 O ATOM 296 CB SER A 21 0.632 12.553 6.348 1.00 0.00 C ATOM 297 OG SER A 21 -0.255 11.455 6.221 1.00 0.00 O ATOM 0 H SER A 21 0.616 12.119 3.923 1.00 0.00 H new ATOM 0 HA SER A 21 2.566 13.188 5.646 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.872 12.711 7.399 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.145 13.461 5.993 1.00 0.00 H new ATOM 0 HG SER A 21 -0.728 11.514 5.365 1.00 0.00 H new ATOM 303 N VAL A 22 2.216 9.913 5.780 1.00 0.00 N ATOM 304 CA VAL A 22 2.857 8.698 6.268 1.00 0.00 C ATOM 305 C VAL A 22 4.232 8.533 5.649 1.00 0.00 C ATOM 306 O VAL A 22 5.171 8.107 6.318 1.00 0.00 O ATOM 307 CB VAL A 22 2.010 7.439 5.992 1.00 0.00 C ATOM 308 CG1 VAL A 22 0.641 7.564 6.642 1.00 0.00 C ATOM 309 CG2 VAL A 22 1.876 7.193 4.498 1.00 0.00 C ATOM 0 H VAL A 22 1.416 9.755 5.167 1.00 0.00 H new ATOM 0 HA VAL A 22 2.954 8.805 7.348 1.00 0.00 H new ATOM 0 HB VAL A 22 2.521 6.582 6.430 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.057 6.667 6.437 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.759 7.681 7.719 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.124 8.434 6.237 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.275 6.300 4.329 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.392 8.050 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.865 7.052 4.062 1.00 0.00 H new ATOM 319 N TYR A 23 4.358 8.877 4.372 1.00 0.00 N ATOM 320 CA TYR A 23 5.642 8.764 3.704 1.00 0.00 C ATOM 321 C TYR A 23 6.670 9.623 4.428 1.00 0.00 C ATOM 322 O TYR A 23 7.760 9.158 4.753 1.00 0.00 O ATOM 323 CB TYR A 23 5.527 9.198 2.241 1.00 0.00 C ATOM 324 CG TYR A 23 6.830 9.108 1.478 1.00 0.00 C ATOM 325 CD1 TYR A 23 7.493 7.895 1.338 1.00 0.00 C ATOM 326 CD2 TYR A 23 7.397 10.236 0.899 1.00 0.00 C ATOM 327 CE1 TYR A 23 8.683 7.808 0.642 1.00 0.00 C ATOM 328 CE2 TYR A 23 8.587 10.157 0.200 1.00 0.00 C ATOM 329 CZ TYR A 23 9.225 8.941 0.076 1.00 0.00 C ATOM 330 OH TYR A 23 10.411 8.859 -0.619 1.00 0.00 O ATOM 0 H TYR A 23 3.599 9.230 3.790 1.00 0.00 H new ATOM 0 HA TYR A 23 5.962 7.722 3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.781 8.577 1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.164 10.225 2.203 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.071 7.005 1.781 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.900 11.190 0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.186 6.857 0.542 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.014 11.043 -0.246 1.00 0.00 H new ATOM 0 HH TYR A 23 10.655 9.747 -0.955 1.00 0.00 H new ATOM 340 N MET A 24 6.304 10.871 4.715 1.00 0.00 N ATOM 341 CA MET A 24 7.195 11.765 5.443 1.00 0.00 C ATOM 342 C MET A 24 7.301 11.351 6.895 1.00 0.00 C ATOM 343 O MET A 24 8.395 11.247 7.450 1.00 0.00 O ATOM 344 CB MET A 24 6.749 13.222 5.324 1.00 0.00 C ATOM 345 CG MET A 24 6.866 13.781 3.916 1.00 0.00 C ATOM 346 SD MET A 24 6.413 15.524 3.821 1.00 0.00 S ATOM 347 CE MET A 24 6.771 15.874 2.102 1.00 0.00 C ATOM 0 H MET A 24 5.406 11.280 4.457 1.00 0.00 H new ATOM 0 HA MET A 24 8.183 11.686 4.990 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.713 13.304 5.654 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.348 13.833 5.999 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.890 13.656 3.563 1.00 0.00 H new ATOM 0 HG3 MET A 24 6.226 13.206 3.247 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.151 16.704 1.763 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.823 16.140 1.996 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.558 14.992 1.499 1.00 0.00 H new ATOM 357 N SER A 25 6.155 11.088 7.497 1.00 0.00 N ATOM 358 CA SER A 25 6.106 10.650 8.879 1.00 0.00 C ATOM 359 C SER A 25 6.967 9.410 9.031 1.00 0.00 C ATOM 360 O SER A 25 7.599 9.190 10.065 1.00 0.00 O ATOM 361 CB SER A 25 4.666 10.354 9.302 1.00 0.00 C ATOM 362 OG SER A 25 4.608 9.925 10.651 1.00 0.00 O ATOM 0 H SER A 25 5.243 11.171 7.048 1.00 0.00 H new ATOM 0 HA SER A 25 6.486 11.443 9.523 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.055 11.248 9.175 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.244 9.585 8.654 1.00 0.00 H new ATOM 0 HG SER A 25 3.677 9.744 10.897 1.00 0.00 H new ATOM 368 N GLY A 26 6.980 8.597 7.979 1.00 0.00 N ATOM 369 CA GLY A 26 7.762 7.376 7.993 1.00 0.00 C ATOM 370 C GLY A 26 8.536 7.155 6.706 1.00 0.00 C ATOM 371 O GLY A 26 8.337 6.151 6.024 1.00 0.00 O ATOM 0 H GLY A 26 6.462 8.763 7.116 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.460 7.407 8.830 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.099 6.528 8.162 1.00 0.00 H new ATOM 375 N LEU A 27 9.422 8.092 6.374 1.00 0.00 N ATOM 376 CA LEU A 27 10.230 7.988 5.160 1.00 0.00 C ATOM 377 C LEU A 27 10.925 6.631 5.073 1.00 0.00 C ATOM 378 O LEU A 27 11.146 6.105 3.982 1.00 0.00 O ATOM 379 CB LEU A 27 11.270 9.108 5.120 1.00 0.00 C ATOM 380 CG LEU A 27 12.209 9.079 3.912 1.00 0.00 C ATOM 381 CD1 LEU A 27 11.417 9.200 2.619 1.00 0.00 C ATOM 382 CD2 LEU A 27 13.242 10.191 4.014 1.00 0.00 C ATOM 0 H LEU A 27 9.599 8.930 6.927 1.00 0.00 H new ATOM 0 HA LEU A 27 9.562 8.085 4.304 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.750 10.066 5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.870 9.058 6.028 1.00 0.00 H new ATOM 0 HG LEU A 27 12.733 8.123 3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.100 9.178 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.716 8.369 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.866 10.141 2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.901 10.156 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.736 11.156 4.046 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.830 10.059 4.922 1.00 0.00 H new ATOM 394 N TRP A 28 11.264 6.068 6.228 1.00 0.00 N ATOM 395 CA TRP A 28 11.930 4.770 6.280 1.00 0.00 C ATOM 396 C TRP A 28 10.942 3.626 6.036 1.00 0.00 C ATOM 397 O TRP A 28 11.336 2.462 5.970 1.00 0.00 O ATOM 398 CB TRP A 28 12.620 4.583 7.632 1.00 0.00 C ATOM 399 CG TRP A 28 11.680 4.661 8.796 1.00 0.00 C ATOM 400 CD1 TRP A 28 10.604 3.857 9.036 1.00 0.00 C ATOM 401 CD2 TRP A 28 11.733 5.596 9.879 1.00 0.00 C ATOM 402 NE1 TRP A 28 9.984 4.233 10.203 1.00 0.00 N ATOM 403 CE2 TRP A 28 10.658 5.300 10.739 1.00 0.00 C ATOM 404 CE3 TRP A 28 12.584 6.655 10.206 1.00 0.00 C ATOM 405 CZ2 TRP A 28 10.414 6.024 11.903 1.00 0.00 C ATOM 406 CZ3 TRP A 28 12.341 7.373 11.362 1.00 0.00 C ATOM 407 CH2 TRP A 28 11.264 7.054 12.198 1.00 0.00 C ATOM 0 H TRP A 28 11.089 6.489 7.140 1.00 0.00 H new ATOM 0 HA TRP A 28 12.678 4.747 5.487 1.00 0.00 H new ATOM 0 HB2 TRP A 28 13.122 3.616 7.644 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.392 5.344 7.746 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.286 3.043 8.401 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.157 3.791 10.605 1.00 0.00 H new ATOM 0 HE3 TRP A 28 13.417 6.908 9.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.584 5.781 12.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 12.992 8.193 11.625 1.00 0.00 H new ATOM 0 HH2 TRP A 28 11.101 7.634 13.095 1.00 0.00 H new ATOM 418 N LEU A 29 9.662 3.963 5.904 1.00 0.00 N ATOM 419 CA LEU A 29 8.627 2.964 5.668 1.00 0.00 C ATOM 420 C LEU A 29 8.886 2.217 4.361 1.00 0.00 C ATOM 421 O LEU A 29 8.471 1.069 4.197 1.00 0.00 O ATOM 422 CB LEU A 29 7.248 3.640 5.639 1.00 0.00 C ATOM 423 CG LEU A 29 6.042 2.697 5.567 1.00 0.00 C ATOM 424 CD1 LEU A 29 4.760 3.458 5.867 1.00 0.00 C ATOM 425 CD2 LEU A 29 5.951 2.036 4.198 1.00 0.00 C ATOM 0 H LEU A 29 9.318 4.922 5.957 1.00 0.00 H new ATOM 0 HA LEU A 29 8.648 2.238 6.481 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.149 4.258 6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.212 4.311 4.781 1.00 0.00 H new ATOM 0 HG LEU A 29 6.175 1.917 6.316 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.911 2.776 5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.817 3.887 6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.632 4.257 5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.087 1.372 4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.843 2.802 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.858 1.460 4.011 1.00 0.00 H new ATOM 437 N PHE A 30 9.580 2.872 3.436 1.00 0.00 N ATOM 438 CA PHE A 30 9.898 2.269 2.146 1.00 0.00 C ATOM 439 C PHE A 30 10.695 0.981 2.335 1.00 0.00 C ATOM 440 O PHE A 30 10.507 0.007 1.608 1.00 0.00 O ATOM 441 CB PHE A 30 10.694 3.255 1.284 1.00 0.00 C ATOM 442 CG PHE A 30 10.918 2.800 -0.137 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.272 1.680 -0.645 1.00 0.00 C ATOM 444 CD2 PHE A 30 11.774 3.505 -0.969 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.479 1.274 -1.949 1.00 0.00 C ATOM 446 CE2 PHE A 30 11.985 3.102 -2.274 1.00 0.00 C ATOM 447 CZ PHE A 30 11.337 1.985 -2.765 1.00 0.00 C ATOM 0 H PHE A 30 9.933 3.821 3.556 1.00 0.00 H new ATOM 0 HA PHE A 30 8.963 2.027 1.640 1.00 0.00 H new ATOM 0 HB2 PHE A 30 10.170 4.211 1.268 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.662 3.430 1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.599 1.120 -0.012 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.282 4.380 -0.593 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.970 0.401 -2.330 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.656 3.660 -2.910 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.501 1.669 -3.784 1.00 0.00 H new ATOM 457 N SER A 31 11.586 0.985 3.318 1.00 0.00 N ATOM 458 CA SER A 31 12.413 -0.181 3.608 1.00 0.00 C ATOM 459 C SER A 31 11.551 -1.403 3.919 1.00 0.00 C ATOM 460 O SER A 31 11.840 -2.512 3.467 1.00 0.00 O ATOM 461 CB SER A 31 13.346 0.110 4.784 1.00 0.00 C ATOM 462 OG SER A 31 14.152 -1.015 5.088 1.00 0.00 O ATOM 0 H SER A 31 11.755 1.784 3.929 1.00 0.00 H new ATOM 0 HA SER A 31 13.010 -0.398 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 31 13.982 0.963 4.545 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.758 0.386 5.659 1.00 0.00 H new ATOM 0 HG SER A 31 14.740 -0.802 5.842 1.00 0.00 H new ATOM 468 N ALA A 32 10.475 -1.187 4.671 1.00 0.00 N ATOM 469 CA ALA A 32 9.560 -2.269 5.016 1.00 0.00 C ATOM 470 C ALA A 32 8.846 -2.711 3.761 1.00 0.00 C ATOM 471 O ALA A 32 8.684 -3.899 3.484 1.00 0.00 O ATOM 472 CB ALA A 32 8.565 -1.816 6.075 1.00 0.00 C ATOM 0 H ALA A 32 10.217 -0.276 5.051 1.00 0.00 H new ATOM 0 HA ALA A 32 10.120 -3.106 5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.892 -2.638 6.317 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.103 -1.510 6.973 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.987 -0.974 5.694 1.00 0.00 H new ATOM 478 N VAL A 33 8.453 -1.709 2.996 1.00 0.00 N ATOM 479 CA VAL A 33 7.781 -1.896 1.734 1.00 0.00 C ATOM 480 C VAL A 33 8.652 -2.717 0.783 1.00 0.00 C ATOM 481 O VAL A 33 8.157 -3.581 0.057 1.00 0.00 O ATOM 482 CB VAL A 33 7.481 -0.514 1.130 1.00 0.00 C ATOM 483 CG1 VAL A 33 7.253 -0.592 -0.376 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.275 0.108 1.817 1.00 0.00 C ATOM 0 H VAL A 33 8.596 -0.730 3.242 1.00 0.00 H new ATOM 0 HA VAL A 33 6.849 -2.440 1.889 1.00 0.00 H new ATOM 0 HB VAL A 33 8.354 0.118 1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.044 0.405 -0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.145 -0.990 -0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.406 -1.247 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.072 1.086 1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.407 -0.537 1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.481 0.221 2.881 1.00 0.00 H new ATOM 494 N ALA A 34 9.952 -2.445 0.808 1.00 0.00 N ATOM 495 CA ALA A 34 10.901 -3.157 -0.035 1.00 0.00 C ATOM 496 C ALA A 34 10.987 -4.620 0.374 1.00 0.00 C ATOM 497 O ALA A 34 10.938 -5.515 -0.470 1.00 0.00 O ATOM 498 CB ALA A 34 12.273 -2.501 0.039 1.00 0.00 C ATOM 0 H ALA A 34 10.372 -1.733 1.406 1.00 0.00 H new ATOM 0 HA ALA A 34 10.550 -3.109 -1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.971 -3.045 -0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.201 -1.468 -0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.630 -2.519 1.069 1.00 0.00 H new ATOM 504 N ILE A 35 11.108 -4.860 1.677 1.00 0.00 N ATOM 505 CA ILE A 35 11.190 -6.221 2.192 1.00 0.00 C ATOM 506 C ILE A 35 9.944 -7.016 1.815 1.00 0.00 C ATOM 507 O ILE A 35 10.037 -8.139 1.324 1.00 0.00 O ATOM 508 CB ILE A 35 11.365 -6.238 3.726 1.00 0.00 C ATOM 509 CG1 ILE A 35 12.676 -5.553 4.114 1.00 0.00 C ATOM 510 CG2 ILE A 35 11.334 -7.666 4.257 1.00 0.00 C ATOM 511 CD1 ILE A 35 12.904 -5.487 5.609 1.00 0.00 C ATOM 0 H ILE A 35 11.151 -4.133 2.391 1.00 0.00 H new ATOM 0 HA ILE A 35 12.066 -6.684 1.739 1.00 0.00 H new ATOM 0 HB ILE A 35 10.536 -5.690 4.174 1.00 0.00 H new ATOM 0 HG12 ILE A 35 13.506 -6.087 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 35 12.682 -4.541 3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 35 11.459 -7.654 5.340 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.378 -8.126 4.007 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.143 -8.240 3.805 1.00 0.00 H new ATOM 0 HD11 ILE A 35 13.852 -4.989 5.811 1.00 0.00 H new ATOM 0 HD12 ILE A 35 12.093 -4.928 6.076 1.00 0.00 H new ATOM 0 HD13 ILE A 35 12.931 -6.497 6.018 1.00 0.00 H new ATOM 523 N VAL A 36 8.777 -6.424 2.039 1.00 0.00 N ATOM 524 CA VAL A 36 7.517 -7.081 1.714 1.00 0.00 C ATOM 525 C VAL A 36 7.469 -7.461 0.238 1.00 0.00 C ATOM 526 O VAL A 36 7.177 -8.604 -0.112 1.00 0.00 O ATOM 527 CB VAL A 36 6.310 -6.181 2.047 1.00 0.00 C ATOM 528 CG1 VAL A 36 5.002 -6.903 1.752 1.00 0.00 C ATOM 529 CG2 VAL A 36 6.363 -5.729 3.500 1.00 0.00 C ATOM 0 H VAL A 36 8.677 -5.493 2.443 1.00 0.00 H new ATOM 0 HA VAL A 36 7.459 -7.984 2.322 1.00 0.00 H new ATOM 0 HB VAL A 36 6.358 -5.296 1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.163 -6.250 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.963 -7.168 0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.942 -7.809 2.355 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.503 -5.095 3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.344 -6.601 4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.281 -5.167 3.673 1.00 0.00 H new ATOM 539 N ALA A 37 7.760 -6.492 -0.625 1.00 0.00 N ATOM 540 CA ALA A 37 7.754 -6.725 -2.064 1.00 0.00 C ATOM 541 C ALA A 37 8.775 -7.788 -2.459 1.00 0.00 C ATOM 542 O ALA A 37 8.457 -8.723 -3.194 1.00 0.00 O ATOM 543 CB ALA A 37 8.024 -5.427 -2.810 1.00 0.00 C ATOM 0 H ALA A 37 8.003 -5.539 -0.353 1.00 0.00 H new ATOM 0 HA ALA A 37 6.766 -7.093 -2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.017 -5.616 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.251 -4.699 -2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.998 -5.035 -2.517 1.00 0.00 H new ATOM 549 N HIS A 38 10.003 -7.639 -1.971 1.00 0.00 N ATOM 550 CA HIS A 38 11.068 -8.588 -2.278 1.00 0.00 C ATOM 551 C HIS A 38 10.684 -9.996 -1.834 1.00 0.00 C ATOM 552 O HIS A 38 10.757 -10.947 -2.615 1.00 0.00 O ATOM 553 CB HIS A 38 12.372 -8.162 -1.600 1.00 0.00 C ATOM 554 CG HIS A 38 13.524 -9.074 -1.890 1.00 0.00 C ATOM 555 ND1 HIS A 38 13.995 -9.311 -3.164 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.302 -9.811 -1.060 1.00 0.00 C ATOM 557 CE1 HIS A 38 15.012 -10.153 -3.106 1.00 0.00 C ATOM 558 NE2 HIS A 38 15.218 -10.470 -1.842 1.00 0.00 N ATOM 0 H HIS A 38 10.285 -6.871 -1.362 1.00 0.00 H new ATOM 0 HA HIS A 38 11.216 -8.595 -3.358 1.00 0.00 H new ATOM 0 HB2 HIS A 38 12.628 -7.153 -1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 38 12.215 -8.120 -0.522 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.217 -9.869 0.015 1.00 0.00 H new ATOM 0 HE1 HIS A 38 15.578 -10.519 -3.950 1.00 0.00 H new ATOM 0 HE2 HIS A 38 15.941 -11.103 -1.501 1.00 0.00 H new ATOM 567 N LEU A 39 10.268 -10.120 -0.579 1.00 0.00 N ATOM 568 CA LEU A 39 9.864 -11.411 -0.036 1.00 0.00 C ATOM 569 C LEU A 39 8.649 -11.940 -0.786 1.00 0.00 C ATOM 570 O LEU A 39 8.552 -13.135 -1.068 1.00 0.00 O ATOM 571 CB LEU A 39 9.549 -11.289 1.455 1.00 0.00 C ATOM 572 CG LEU A 39 10.723 -10.843 2.327 1.00 0.00 C ATOM 573 CD1 LEU A 39 10.291 -10.715 3.780 1.00 0.00 C ATOM 574 CD2 LEU A 39 11.883 -11.818 2.197 1.00 0.00 C ATOM 0 H LEU A 39 10.202 -9.344 0.080 1.00 0.00 H new ATOM 0 HA LEU A 39 10.689 -12.112 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.731 -10.580 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.193 -12.254 1.816 1.00 0.00 H new ATOM 0 HG LEU A 39 11.056 -9.864 1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.140 -10.397 4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.492 -9.977 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.931 -11.679 4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.710 -11.485 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 39 11.562 -12.810 2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 39 12.209 -11.859 1.158 1.00 0.00 H new ATOM 586 N ALA A 40 7.731 -11.040 -1.117 1.00 0.00 N ATOM 587 CA ALA A 40 6.526 -11.417 -1.846 1.00 0.00 C ATOM 588 C ALA A 40 6.891 -12.104 -3.155 1.00 0.00 C ATOM 589 O ALA A 40 6.353 -13.163 -3.488 1.00 0.00 O ATOM 590 CB ALA A 40 5.659 -10.194 -2.109 1.00 0.00 C ATOM 0 H ALA A 40 7.797 -10.047 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 40 5.957 -12.118 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.764 -10.493 -2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.372 -9.741 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.220 -9.471 -2.701 1.00 0.00 H new ATOM 596 N VAL A 41 7.823 -11.506 -3.889 1.00 0.00 N ATOM 597 CA VAL A 41 8.266 -12.080 -5.148 1.00 0.00 C ATOM 598 C VAL A 41 8.919 -13.427 -4.902 1.00 0.00 C ATOM 599 O VAL A 41 8.687 -14.385 -5.640 1.00 0.00 O ATOM 600 CB VAL A 41 9.248 -11.153 -5.891 1.00 0.00 C ATOM 601 CG1 VAL A 41 9.653 -11.757 -7.228 1.00 0.00 C ATOM 602 CG2 VAL A 41 8.636 -9.773 -6.085 1.00 0.00 C ATOM 0 H VAL A 41 8.281 -10.631 -3.634 1.00 0.00 H new ATOM 0 HA VAL A 41 7.386 -12.205 -5.779 1.00 0.00 H new ATOM 0 HB VAL A 41 10.146 -11.047 -5.282 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.346 -11.086 -7.735 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.136 -12.720 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.767 -11.899 -7.847 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.343 -9.132 -6.611 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.720 -9.860 -6.670 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.405 -9.337 -5.113 1.00 0.00 H new ATOM 612 N TYR A 42 9.708 -13.505 -3.839 1.00 0.00 N ATOM 613 CA TYR A 42 10.359 -14.753 -3.478 1.00 0.00 C ATOM 614 C TYR A 42 9.295 -15.826 -3.268 1.00 0.00 C ATOM 615 O TYR A 42 9.524 -17.009 -3.515 1.00 0.00 O ATOM 616 CB TYR A 42 11.190 -14.575 -2.202 1.00 0.00 C ATOM 617 CG TYR A 42 12.054 -15.769 -1.844 1.00 0.00 C ATOM 618 CD1 TYR A 42 12.201 -16.846 -2.714 1.00 0.00 C ATOM 619 CD2 TYR A 42 12.732 -15.812 -0.632 1.00 0.00 C ATOM 620 CE1 TYR A 42 12.993 -17.929 -2.383 1.00 0.00 C ATOM 621 CE2 TYR A 42 13.527 -16.892 -0.295 1.00 0.00 C ATOM 622 CZ TYR A 42 13.654 -17.947 -1.173 1.00 0.00 C ATOM 623 OH TYR A 42 14.444 -19.024 -0.841 1.00 0.00 O ATOM 0 H TYR A 42 9.911 -12.723 -3.216 1.00 0.00 H new ATOM 0 HA TYR A 42 11.031 -15.055 -4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.831 -13.701 -2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.516 -14.367 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 42 11.687 -16.835 -3.664 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.636 -14.987 0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 42 13.094 -18.757 -3.069 1.00 0.00 H new ATOM 0 HE2 TYR A 42 14.046 -16.909 0.652 1.00 0.00 H new ATOM 0 HH TYR A 42 14.839 -18.879 0.044 1.00 0.00 H new ATOM 633 N ILE A 43 8.118 -15.388 -2.822 1.00 0.00 N ATOM 634 CA ILE A 43 6.996 -16.292 -2.593 1.00 0.00 C ATOM 635 C ILE A 43 6.269 -16.599 -3.899 1.00 0.00 C ATOM 636 O ILE A 43 5.620 -17.636 -4.033 1.00 0.00 O ATOM 637 CB ILE A 43 5.995 -15.708 -1.572 1.00 0.00 C ATOM 638 CG1 ILE A 43 6.672 -15.521 -0.213 1.00 0.00 C ATOM 639 CG2 ILE A 43 4.774 -16.609 -1.436 1.00 0.00 C ATOM 640 CD1 ILE A 43 5.769 -14.902 0.831 1.00 0.00 C ATOM 0 H ILE A 43 7.919 -14.410 -2.612 1.00 0.00 H new ATOM 0 HA ILE A 43 7.408 -17.215 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 43 5.663 -14.735 -1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.020 -16.489 0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.553 -14.892 -0.339 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.083 -16.178 -0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.278 -16.698 -2.403 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.086 -17.596 -1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.315 -14.799 1.769 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.441 -13.919 0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.900 -15.541 0.985 1.00 0.00 H new ATOM 652 N TRP A 44 6.372 -15.680 -4.857 1.00 0.00 N ATOM 653 CA TRP A 44 5.716 -15.844 -6.150 1.00 0.00 C ATOM 654 C TRP A 44 6.511 -16.772 -7.072 1.00 0.00 C ATOM 655 O TRP A 44 5.933 -17.474 -7.900 1.00 0.00 O ATOM 656 CB TRP A 44 5.525 -14.480 -6.819 1.00 0.00 C ATOM 657 CG TRP A 44 4.828 -14.554 -8.145 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.261 -15.202 -9.266 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.573 -13.955 -8.488 1.00 0.00 C ATOM 660 NE1 TRP A 44 4.352 -15.042 -10.284 1.00 0.00 N ATOM 661 CE2 TRP A 44 3.308 -14.281 -9.831 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.647 -13.174 -7.788 1.00 0.00 C ATOM 663 CZ2 TRP A 44 2.156 -13.854 -10.487 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.504 -12.752 -8.442 1.00 0.00 C ATOM 665 CH2 TRP A 44 1.267 -13.093 -9.780 1.00 0.00 C ATOM 0 H TRP A 44 6.904 -14.815 -4.761 1.00 0.00 H new ATOM 0 HA TRP A 44 4.743 -16.302 -5.973 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.953 -13.835 -6.153 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.500 -14.012 -6.956 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.183 -15.759 -9.342 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.441 -15.427 -11.224 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.822 -12.906 -6.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.971 -14.115 -11.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.781 -12.149 -7.912 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.364 -12.748 -10.262 1.00 0.00 H new ATOM 676 N ARG A 45 7.836 -16.763 -6.936 1.00 0.00 N ATOM 677 CA ARG A 45 8.692 -17.601 -7.776 1.00 0.00 C ATOM 678 C ARG A 45 8.264 -19.070 -7.732 1.00 0.00 C ATOM 679 O ARG A 45 8.085 -19.698 -8.775 1.00 0.00 O ATOM 680 CB ARG A 45 10.163 -17.468 -7.361 1.00 0.00 C ATOM 681 CG ARG A 45 10.727 -16.072 -7.557 1.00 0.00 C ATOM 682 CD ARG A 45 10.682 -15.652 -9.017 1.00 0.00 C ATOM 683 NE ARG A 45 11.232 -14.315 -9.219 1.00 0.00 N ATOM 684 CZ ARG A 45 11.308 -13.716 -10.406 1.00 0.00 C ATOM 685 NH1 ARG A 45 10.872 -14.334 -11.497 1.00 0.00 N ATOM 686 NH2 ARG A 45 11.821 -12.498 -10.502 1.00 0.00 N ATOM 0 H ARG A 45 8.338 -16.190 -6.258 1.00 0.00 H new ATOM 0 HA ARG A 45 8.581 -17.248 -8.801 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.262 -17.747 -6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.759 -18.176 -7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.160 -15.362 -6.956 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.756 -16.041 -7.200 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.242 -16.369 -9.618 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.651 -15.677 -9.370 1.00 0.00 H new ATOM 0 HE ARG A 45 11.578 -13.810 -8.403 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.477 -15.272 -11.428 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.932 -13.871 -12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.158 -12.019 -9.667 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.879 -12.039 -11.411 1.00 0.00 H new ATOM 700 N PRO A 46 8.095 -19.644 -6.526 1.00 0.00 N ATOM 701 CA PRO A 46 7.689 -21.041 -6.365 1.00 0.00 C ATOM 702 C PRO A 46 6.199 -21.252 -6.627 1.00 0.00 C ATOM 703 O PRO A 46 5.708 -22.380 -6.592 1.00 0.00 O ATOM 704 CB PRO A 46 8.023 -21.355 -4.894 1.00 0.00 C ATOM 705 CG PRO A 46 8.714 -20.140 -4.360 1.00 0.00 C ATOM 706 CD PRO A 46 8.282 -18.995 -5.227 1.00 0.00 C ATOM 0 HA PRO A 46 8.199 -21.689 -7.078 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.118 -21.571 -4.326 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.664 -22.233 -4.818 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.442 -19.964 -3.319 1.00 0.00 H new ATOM 0 HG3 PRO A 46 9.797 -20.264 -4.390 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.362 -18.535 -4.866 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.036 -18.209 -5.269 1.00 0.00 H new ATOM 714 N TRP A 47 5.484 -20.162 -6.887 1.00 0.00 N ATOM 715 CA TRP A 47 4.053 -20.233 -7.154 1.00 0.00 C ATOM 716 C TRP A 47 3.793 -20.322 -8.648 1.00 0.00 C ATOM 717 O TRP A 47 2.932 -21.072 -9.106 1.00 0.00 O ATOM 718 CB TRP A 47 3.351 -19.004 -6.578 1.00 0.00 C ATOM 719 CG TRP A 47 1.861 -19.144 -6.499 1.00 0.00 C ATOM 720 CD1 TRP A 47 1.005 -19.429 -7.524 1.00 0.00 C ATOM 721 CD2 TRP A 47 1.050 -19.000 -5.328 1.00 0.00 C ATOM 722 NE1 TRP A 47 -0.288 -19.474 -7.062 1.00 0.00 N ATOM 723 CE2 TRP A 47 -0.287 -19.213 -5.716 1.00 0.00 C ATOM 724 CE3 TRP A 47 1.323 -18.712 -3.987 1.00 0.00 C ATOM 725 CZ2 TRP A 47 -1.344 -19.146 -4.813 1.00 0.00 C ATOM 726 CZ3 TRP A 47 0.272 -18.647 -3.091 1.00 0.00 C ATOM 727 CH2 TRP A 47 -1.048 -18.864 -3.508 1.00 0.00 C ATOM 0 H TRP A 47 5.873 -19.219 -6.918 1.00 0.00 H new ATOM 0 HA TRP A 47 3.657 -21.129 -6.676 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.742 -18.807 -5.580 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.594 -18.137 -7.192 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.301 -19.595 -8.549 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.114 -19.670 -7.628 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.337 -18.543 -3.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.363 -19.311 -5.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.472 -18.425 -2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.848 -18.807 -2.784 1.00 0.00 H new ATOM 738 N PHE A 48 4.559 -19.542 -9.392 1.00 0.00 N ATOM 739 CA PHE A 48 4.461 -19.494 -10.852 1.00 0.00 C ATOM 740 C PHE A 48 3.009 -19.408 -11.319 1.00 0.00 C ATOM 741 O PHE A 48 2.767 -19.593 -12.530 1.00 0.00 O ATOM 742 CB PHE A 48 5.146 -20.716 -11.474 1.00 0.00 C ATOM 743 CG PHE A 48 4.561 -22.034 -11.047 1.00 0.00 C ATOM 744 CD1 PHE A 48 3.282 -22.402 -11.435 1.00 0.00 C ATOM 745 CD2 PHE A 48 5.292 -22.902 -10.253 1.00 0.00 C ATOM 746 CE1 PHE A 48 2.745 -23.614 -11.039 1.00 0.00 C ATOM 747 CE2 PHE A 48 4.761 -24.113 -9.854 1.00 0.00 C ATOM 748 CZ PHE A 48 3.486 -24.470 -10.248 1.00 0.00 C ATOM 749 OXT PHE A 48 2.130 -19.149 -10.473 1.00 0.00 O ATOM 0 H PHE A 48 5.270 -18.921 -9.006 1.00 0.00 H new ATOM 0 HA PHE A 48 4.971 -18.590 -11.186 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.086 -20.639 -12.560 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.204 -20.699 -11.211 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.699 -21.736 -12.053 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.289 -22.629 -9.942 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.748 -23.890 -11.348 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.342 -24.780 -9.235 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.069 -25.417 -9.938 1.00 0.00 H new