USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= -1.08 (180deg=-1.31) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.343 -17.083 -11.534 1.00 0.00 N ATOM 125 CA GLY A 9 0.144 -16.923 -12.900 1.00 0.00 C ATOM 126 C GLY A 9 1.600 -16.460 -12.912 1.00 0.00 C ATOM 127 O GLY A 9 2.343 -16.736 -13.855 1.00 0.00 O ATOM 0 HA2 GLY A 9 0.055 -17.869 -13.435 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.476 -16.199 -13.428 1.00 0.00 H new ATOM 131 N LEU A 10 1.998 -15.749 -11.857 1.00 0.00 N ATOM 132 CA LEU A 10 3.360 -15.241 -11.750 1.00 0.00 C ATOM 133 C LEU A 10 4.362 -16.385 -11.688 1.00 0.00 C ATOM 134 O LEU A 10 5.439 -16.305 -12.273 1.00 0.00 O ATOM 135 CB LEU A 10 3.492 -14.355 -10.510 1.00 0.00 C ATOM 136 CG LEU A 10 4.927 -13.763 -10.416 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.871 -12.311 -9.933 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.769 -14.575 -9.425 1.00 0.00 C ATOM 0 H LEU A 10 1.396 -15.514 -11.068 1.00 0.00 H new ATOM 0 HA LEU A 10 3.577 -14.647 -12.638 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.761 -13.548 -10.553 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.272 -14.937 -9.615 1.00 0.00 H new ATOM 0 HG LEU A 10 5.378 -13.805 -11.407 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.882 -11.909 -9.872 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.286 -11.716 -10.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.405 -12.273 -8.948 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.772 -14.152 -9.367 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.304 -14.542 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.831 -15.610 -9.762 1.00 0.00 H new ATOM 150 N ILE A 11 4.005 -17.449 -10.976 1.00 0.00 N ATOM 151 CA ILE A 11 4.890 -18.599 -10.845 1.00 0.00 C ATOM 152 C ILE A 11 5.197 -19.179 -12.217 1.00 0.00 C ATOM 153 O ILE A 11 6.347 -19.468 -12.511 1.00 0.00 O ATOM 154 CB ILE A 11 4.222 -19.667 -9.948 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.406 -19.302 -8.470 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.841 -21.048 -10.203 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.993 -17.852 -8.229 1.00 0.00 C ATOM 0 H ILE A 11 3.116 -17.538 -10.485 1.00 0.00 H new ATOM 0 HA ILE A 11 5.826 -18.283 -10.385 1.00 0.00 H new ATOM 0 HB ILE A 11 3.160 -19.699 -10.190 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.808 -19.966 -7.847 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.447 -19.444 -8.180 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.359 -21.787 -9.563 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.697 -21.324 -11.248 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.907 -21.016 -9.980 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.128 -17.605 -7.176 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.610 -17.192 -8.839 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.945 -17.722 -8.500 1.00 0.00 H new ATOM 169 N LEU A 12 4.180 -19.329 -13.051 1.00 0.00 N ATOM 170 CA LEU A 12 4.385 -19.875 -14.378 1.00 0.00 C ATOM 171 C LEU A 12 5.361 -19.001 -15.146 1.00 0.00 C ATOM 172 O LEU A 12 6.285 -19.510 -15.769 1.00 0.00 O ATOM 173 CB LEU A 12 3.050 -19.924 -15.118 1.00 0.00 C ATOM 174 CG LEU A 12 3.228 -20.581 -16.491 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.665 -22.048 -16.323 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.895 -20.518 -17.240 1.00 0.00 C ATOM 0 H LEU A 12 3.214 -19.082 -12.833 1.00 0.00 H new ATOM 0 HA LEU A 12 4.793 -20.882 -14.296 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.321 -20.483 -14.531 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.656 -18.915 -15.238 1.00 0.00 H new ATOM 0 HG LEU A 12 3.997 -20.053 -17.055 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.789 -22.506 -17.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.611 -22.086 -15.783 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.905 -22.592 -15.762 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.006 -20.982 -18.220 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.132 -21.050 -16.671 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.596 -19.477 -17.363 1.00 0.00 H new ATOM 188 N ILE A 13 5.170 -17.691 -15.066 1.00 0.00 N ATOM 189 CA ILE A 13 6.067 -16.751 -15.734 1.00 0.00 C ATOM 190 C ILE A 13 7.450 -16.815 -15.113 1.00 0.00 C ATOM 191 O ILE A 13 8.461 -16.737 -15.813 1.00 0.00 O ATOM 192 CB ILE A 13 5.514 -15.317 -15.627 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.405 -15.123 -16.670 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.643 -14.298 -15.869 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.667 -13.809 -16.411 1.00 0.00 C ATOM 0 H ILE A 13 4.407 -17.255 -14.549 1.00 0.00 H new ATOM 0 HA ILE A 13 6.136 -17.027 -16.786 1.00 0.00 H new ATOM 0 HB ILE A 13 5.107 -15.160 -14.628 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.834 -15.117 -17.672 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.705 -15.957 -16.628 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.243 -13.287 -15.792 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.425 -14.437 -15.123 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.061 -14.448 -16.865 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.882 -13.680 -17.156 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.223 -13.831 -15.416 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.369 -12.978 -16.476 1.00 0.00 H new ATOM 207 N PHE A 14 7.489 -16.895 -13.796 1.00 0.00 N ATOM 208 CA PHE A 14 8.746 -16.899 -13.099 1.00 0.00 C ATOM 209 C PHE A 14 9.615 -18.049 -13.600 1.00 0.00 C ATOM 210 O PHE A 14 10.816 -17.888 -13.814 1.00 0.00 O ATOM 211 CB PHE A 14 8.488 -17.026 -11.597 1.00 0.00 C ATOM 212 CG PHE A 14 9.588 -16.347 -10.819 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.510 -14.971 -10.593 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.677 -17.078 -10.337 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.520 -14.318 -9.883 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.689 -16.423 -9.622 1.00 0.00 C ATOM 217 CZ PHE A 14 11.610 -15.044 -9.396 1.00 0.00 C ATOM 0 H PHE A 14 6.666 -16.957 -13.197 1.00 0.00 H new ATOM 0 HA PHE A 14 9.276 -15.966 -13.288 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.526 -16.578 -11.347 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.432 -18.078 -11.318 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.667 -14.410 -10.968 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.739 -18.142 -10.514 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.459 -13.254 -9.711 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.532 -16.984 -9.245 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.391 -14.541 -8.845 1.00 0.00 H new ATOM 227 N VAL A 15 8.990 -19.202 -13.786 1.00 0.00 N ATOM 228 CA VAL A 15 9.696 -20.387 -14.264 1.00 0.00 C ATOM 229 C VAL A 15 10.370 -20.096 -15.595 1.00 0.00 C ATOM 230 O VAL A 15 11.512 -20.493 -15.821 1.00 0.00 O ATOM 231 CB VAL A 15 8.704 -21.536 -14.439 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.481 -22.840 -14.664 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.807 -21.654 -13.179 1.00 0.00 C ATOM 0 H VAL A 15 7.995 -19.345 -13.614 1.00 0.00 H new ATOM 0 HA VAL A 15 10.456 -20.664 -13.533 1.00 0.00 H new ATOM 0 HB VAL A 15 8.066 -21.344 -15.301 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.779 -23.665 -14.790 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.096 -22.747 -15.559 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.120 -23.036 -13.803 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.102 -22.475 -13.310 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.430 -21.847 -12.306 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.258 -20.724 -13.035 1.00 0.00 H new ATOM 243 N ILE A 16 9.663 -19.395 -16.467 1.00 0.00 N ATOM 244 CA ILE A 16 10.218 -19.045 -17.780 1.00 0.00 C ATOM 245 C ILE A 16 11.569 -18.374 -17.604 1.00 0.00 C ATOM 246 O ILE A 16 12.460 -18.507 -18.438 1.00 0.00 O ATOM 247 CB ILE A 16 9.275 -18.107 -18.526 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.868 -18.701 -18.510 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.754 -17.921 -19.968 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.872 -20.128 -19.080 1.00 0.00 C ATOM 0 H ILE A 16 8.715 -19.057 -16.300 1.00 0.00 H new ATOM 0 HA ILE A 16 10.337 -19.959 -18.362 1.00 0.00 H new ATOM 0 HB ILE A 16 9.264 -17.133 -18.038 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.485 -18.713 -17.490 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.196 -18.073 -19.095 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.075 -17.250 -20.493 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.757 -17.494 -19.966 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.772 -18.887 -20.473 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.860 -20.531 -19.059 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.233 -20.108 -20.108 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.526 -20.758 -18.478 1.00 0.00 H new ATOM 262 N ALA A 17 11.710 -17.659 -16.506 1.00 0.00 N ATOM 263 CA ALA A 17 12.967 -16.981 -16.197 1.00 0.00 C ATOM 264 C ALA A 17 13.985 -17.979 -15.640 1.00 0.00 C ATOM 265 O ALA A 17 15.180 -17.874 -15.884 1.00 0.00 O ATOM 266 CB ALA A 17 12.708 -15.853 -15.186 1.00 0.00 C ATOM 0 H ALA A 17 10.976 -17.528 -15.810 1.00 0.00 H new ATOM 0 HA ALA A 17 13.377 -16.550 -17.111 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.646 -15.348 -14.956 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.005 -15.137 -15.612 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.289 -16.273 -14.272 1.00 0.00 H new ATOM 272 N LEU A 18 13.503 -18.941 -14.879 1.00 0.00 N ATOM 273 CA LEU A 18 14.374 -19.930 -14.276 1.00 0.00 C ATOM 274 C LEU A 18 15.049 -20.798 -15.316 1.00 0.00 C ATOM 275 O LEU A 18 16.233 -21.106 -15.199 1.00 0.00 O ATOM 276 CB LEU A 18 13.556 -20.796 -13.333 1.00 0.00 C ATOM 277 CG LEU A 18 12.935 -19.955 -12.205 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.459 -20.888 -11.109 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.945 -18.978 -11.623 1.00 0.00 C ATOM 0 H LEU A 18 12.513 -19.059 -14.663 1.00 0.00 H new ATOM 0 HA LEU A 18 15.159 -19.408 -13.729 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.767 -21.301 -13.891 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.190 -21.572 -12.905 1.00 0.00 H new ATOM 0 HG LEU A 18 12.104 -19.382 -12.615 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.016 -20.305 -10.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.714 -21.573 -11.513 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.305 -21.458 -10.723 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.475 -18.399 -10.828 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.793 -19.530 -11.217 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.292 -18.304 -12.406 1.00 0.00 H new ATOM 291 N ILE A 19 14.303 -21.192 -16.324 1.00 0.00 N ATOM 292 CA ILE A 19 14.866 -22.032 -17.367 1.00 0.00 C ATOM 293 C ILE A 19 16.060 -21.337 -18.023 1.00 0.00 C ATOM 294 O ILE A 19 17.085 -21.964 -18.293 1.00 0.00 O ATOM 295 CB ILE A 19 13.790 -22.362 -18.405 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.424 -22.980 -19.651 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.035 -21.098 -18.790 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.329 -23.608 -20.509 1.00 0.00 C ATOM 0 H ILE A 19 13.320 -20.951 -16.447 1.00 0.00 H new ATOM 0 HA ILE A 19 15.219 -22.963 -16.924 1.00 0.00 H new ATOM 0 HB ILE A 19 13.095 -23.080 -17.969 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.956 -22.218 -20.220 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.157 -23.734 -19.365 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.271 -21.341 -19.529 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.561 -20.673 -17.905 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.731 -20.373 -19.212 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.774 -24.051 -21.400 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.817 -24.381 -19.936 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.613 -22.841 -20.804 1.00 0.00 H new ATOM 310 N ILE A 20 15.921 -20.039 -18.268 1.00 0.00 N ATOM 311 CA ILE A 20 16.992 -19.259 -18.879 1.00 0.00 C ATOM 312 C ILE A 20 18.011 -18.835 -17.823 1.00 0.00 C ATOM 313 O ILE A 20 19.209 -18.784 -18.098 1.00 0.00 O ATOM 314 CB ILE A 20 16.410 -18.031 -19.593 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.556 -17.133 -20.141 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.514 -17.262 -18.628 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.819 -15.937 -19.213 1.00 0.00 C ATOM 0 H ILE A 20 15.079 -19.505 -18.054 1.00 0.00 H new ATOM 0 HA ILE A 20 17.502 -19.879 -19.616 1.00 0.00 H new ATOM 0 HB ILE A 20 15.808 -18.352 -20.443 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.466 -17.724 -20.244 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.295 -16.773 -21.136 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.100 -16.389 -19.133 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.702 -17.907 -18.293 1.00 0.00 H new ATOM 0 HG23 ILE A 20 16.099 -16.939 -17.767 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.625 -15.329 -19.623 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.915 -15.334 -19.131 1.00 0.00 H new ATOM 0 HD13 ILE A 20 18.104 -16.299 -18.225 1.00 0.00 H new ATOM 329 N PHE A 21 17.535 -18.531 -16.605 1.00 0.00 N ATOM 330 CA PHE A 21 18.432 -18.121 -15.526 1.00 0.00 C ATOM 331 C PHE A 21 18.758 -19.304 -14.618 1.00 0.00 C ATOM 332 O PHE A 21 19.863 -19.841 -14.673 1.00 0.00 O ATOM 333 CB PHE A 21 17.812 -16.989 -14.706 1.00 0.00 C ATOM 334 CG PHE A 21 17.704 -15.745 -15.565 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.862 -15.143 -16.084 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.447 -15.204 -15.862 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.756 -14.006 -16.893 1.00 0.00 C ATOM 338 CE2 PHE A 21 16.345 -14.071 -16.673 1.00 0.00 C ATOM 339 CZ PHE A 21 17.498 -13.472 -17.188 1.00 0.00 C ATOM 0 H PHE A 21 16.548 -18.562 -16.350 1.00 0.00 H new ATOM 0 HA PHE A 21 19.356 -17.759 -15.977 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.826 -17.283 -14.347 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.423 -16.785 -13.827 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.834 -15.557 -15.859 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.555 -15.664 -15.463 1.00 0.00 H new ATOM 0 HE1 PHE A 21 19.646 -13.541 -17.290 1.00 0.00 H new ATOM 0 HE2 PHE A 21 15.374 -13.657 -16.902 1.00 0.00 H new ATOM 0 HZ PHE A 21 17.417 -12.596 -17.814 1.00 0.00 H new ATOM 349 N GLY A 22 17.795 -19.717 -13.784 1.00 0.00 N ATOM 350 CA GLY A 22 18.002 -20.843 -12.883 1.00 0.00 C ATOM 351 C GLY A 22 17.632 -20.462 -11.448 1.00 0.00 C ATOM 352 O GLY A 22 17.874 -19.333 -11.022 1.00 0.00 O ATOM 0 H GLY A 22 16.872 -19.287 -13.719 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.398 -21.690 -13.207 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.044 -21.161 -12.923 1.00 0.00 H new ATOM 356 N PRO A 23 17.061 -21.371 -10.695 1.00 0.00 N ATOM 357 CA PRO A 23 16.669 -21.110 -9.279 1.00 0.00 C ATOM 358 C PRO A 23 17.880 -21.003 -8.358 1.00 0.00 C ATOM 359 O PRO A 23 17.774 -20.500 -7.244 1.00 0.00 O ATOM 360 CB PRO A 23 15.799 -22.321 -8.918 1.00 0.00 C ATOM 361 CG PRO A 23 16.294 -23.412 -9.804 1.00 0.00 C ATOM 362 CD PRO A 23 16.724 -22.745 -11.102 1.00 0.00 C ATOM 0 HA PRO A 23 16.148 -20.159 -9.162 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.904 -22.586 -7.866 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.742 -22.117 -9.092 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.129 -23.939 -9.342 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.513 -24.150 -9.986 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.580 -23.252 -11.548 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.924 -22.758 -11.843 1.00 0.00 H new ATOM 422 N PRO A 27 19.177 -16.782 -6.173 1.00 0.00 N ATOM 423 CA PRO A 27 19.553 -16.698 -4.730 1.00 0.00 C ATOM 424 C PRO A 27 20.949 -16.107 -4.547 1.00 0.00 C ATOM 425 O PRO A 27 21.182 -15.303 -3.648 1.00 0.00 O ATOM 426 CB PRO A 27 19.489 -18.154 -4.244 1.00 0.00 C ATOM 427 CG PRO A 27 18.612 -18.861 -5.222 1.00 0.00 C ATOM 428 CD PRO A 27 18.819 -18.155 -6.559 1.00 0.00 C ATOM 0 HA PRO A 27 18.892 -16.041 -4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.482 -18.601 -4.212 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.080 -18.214 -3.235 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.877 -19.916 -5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.567 -18.815 -4.914 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.609 -18.626 -7.143 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.916 -18.178 -7.168 1.00 0.00 H new ATOM 436 N GLU A 28 21.870 -16.517 -5.412 1.00 0.00 N ATOM 437 CA GLU A 28 23.240 -16.031 -5.345 1.00 0.00 C ATOM 438 C GLU A 28 23.301 -14.536 -5.626 1.00 0.00 C ATOM 439 O GLU A 28 23.992 -13.792 -4.932 1.00 0.00 O ATOM 440 CB GLU A 28 24.102 -16.796 -6.352 1.00 0.00 C ATOM 441 CG GLU A 28 25.526 -16.256 -6.306 1.00 0.00 C ATOM 442 CD GLU A 28 26.447 -17.094 -7.186 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.939 -17.882 -7.966 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.651 -16.931 -7.070 1.00 0.00 O ATOM 0 H GLU A 28 21.692 -17.182 -6.165 1.00 0.00 H new ATOM 0 HA GLU A 28 23.623 -16.199 -4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.097 -17.861 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.692 -16.688 -7.356 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.538 -15.219 -6.641 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.890 -16.263 -5.279 1.00 0.00 H new ATOM 451 N ILE A 29 22.578 -14.100 -6.641 1.00 0.00 N ATOM 452 CA ILE A 29 22.562 -12.691 -6.998 1.00 0.00 C ATOM 453 C ILE A 29 21.921 -11.872 -5.886 1.00 0.00 C ATOM 454 O ILE A 29 22.402 -10.796 -5.534 1.00 0.00 O ATOM 455 CB ILE A 29 21.790 -12.492 -8.300 1.00 0.00 C ATOM 456 CG1 ILE A 29 22.563 -13.149 -9.436 1.00 0.00 C ATOM 457 CG2 ILE A 29 21.636 -10.995 -8.588 1.00 0.00 C ATOM 458 CD1 ILE A 29 21.686 -13.209 -10.684 1.00 0.00 C ATOM 0 H ILE A 29 21.997 -14.696 -7.230 1.00 0.00 H new ATOM 0 HA ILE A 29 23.589 -12.353 -7.136 1.00 0.00 H new ATOM 0 HB ILE A 29 20.801 -12.942 -8.212 1.00 0.00 H new ATOM 0 HG12 ILE A 29 23.472 -12.585 -9.645 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.871 -14.154 -9.147 1.00 0.00 H new ATOM 0 HG21 ILE A 29 21.084 -10.858 -9.518 1.00 0.00 H new ATOM 0 HG22 ILE A 29 21.092 -10.521 -7.771 1.00 0.00 H new ATOM 0 HG23 ILE A 29 22.622 -10.539 -8.680 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.240 -13.679 -11.496 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.790 -13.792 -10.471 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.401 -12.199 -10.977 1.00 0.00 H new ATOM 470 N GLY A 30 20.825 -12.389 -5.342 1.00 0.00 N ATOM 471 CA GLY A 30 20.117 -11.693 -4.277 1.00 0.00 C ATOM 472 C GLY A 30 21.025 -11.487 -3.072 1.00 0.00 C ATOM 473 O GLY A 30 21.042 -10.412 -2.474 1.00 0.00 O ATOM 0 H GLY A 30 20.411 -13.279 -5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.761 -10.729 -4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.238 -12.267 -3.983 1.00 0.00 H new ATOM 477 N ARG A 31 21.778 -12.521 -2.719 1.00 0.00 N ATOM 478 CA ARG A 31 22.680 -12.438 -1.584 1.00 0.00 C ATOM 479 C ARG A 31 23.757 -11.404 -1.831 1.00 0.00 C ATOM 480 O ARG A 31 24.069 -10.594 -0.960 1.00 0.00 O ATOM 481 CB ARG A 31 23.355 -13.784 -1.403 1.00 0.00 C ATOM 482 CG ARG A 31 22.341 -14.811 -0.904 1.00 0.00 C ATOM 483 CD ARG A 31 22.867 -16.203 -1.188 1.00 0.00 C ATOM 484 NE ARG A 31 22.191 -17.189 -0.348 1.00 0.00 N ATOM 485 CZ ARG A 31 22.623 -17.455 0.882 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.678 -16.846 1.347 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.996 -18.328 1.623 1.00 0.00 N ATOM 0 H ARG A 31 21.781 -13.420 -3.200 1.00 0.00 H new ATOM 0 HA ARG A 31 22.107 -12.158 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.786 -14.115 -2.348 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.176 -13.696 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.171 -14.684 0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.381 -14.663 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.715 -16.448 -2.239 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.941 -16.236 -1.005 1.00 0.00 H new ATOM 0 HE ARG A 31 21.375 -17.681 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.171 -16.166 0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 31 24.010 -17.049 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.173 -18.808 1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.329 -18.530 2.566 1.00 0.00 H new ATOM 501 N ALA A 32 24.335 -11.447 -3.021 1.00 0.00 N ATOM 502 CA ALA A 32 25.395 -10.510 -3.353 1.00 0.00 C ATOM 503 C ALA A 32 24.854 -9.086 -3.321 1.00 0.00 C ATOM 504 O ALA A 32 25.434 -8.203 -2.688 1.00 0.00 O ATOM 505 CB ALA A 32 25.959 -10.810 -4.739 1.00 0.00 C ATOM 0 H ALA A 32 24.094 -12.107 -3.760 1.00 0.00 H new ATOM 0 HA ALA A 32 26.193 -10.614 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.752 -10.099 -4.971 1.00 0.00 H new ATOM 0 HB2 ALA A 32 26.363 -11.822 -4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 32 25.165 -10.724 -5.481 1.00 0.00 H new ATOM 511 N ALA A 33 23.725 -8.880 -3.990 1.00 0.00 N ATOM 512 CA ALA A 33 23.084 -7.567 -4.019 1.00 0.00 C ATOM 513 C ALA A 33 22.606 -7.204 -2.627 1.00 0.00 C ATOM 514 O ALA A 33 22.491 -6.029 -2.277 1.00 0.00 O ATOM 515 CB ALA A 33 21.882 -7.585 -4.969 1.00 0.00 C ATOM 0 H ALA A 33 23.235 -9.602 -4.518 1.00 0.00 H new ATOM 0 HA ALA A 33 23.809 -6.832 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.413 -6.601 -4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 33 22.217 -7.840 -5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 33 21.160 -8.327 -4.628 1.00 0.00 H new ATOM 521 N GLY A 34 22.294 -8.233 -1.850 1.00 0.00 N ATOM 522 CA GLY A 34 21.787 -8.023 -0.514 1.00 0.00 C ATOM 523 C GLY A 34 22.743 -7.147 0.288 1.00 0.00 C ATOM 524 O GLY A 34 22.320 -6.234 0.999 1.00 0.00 O ATOM 0 H GLY A 34 22.384 -9.211 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.805 -7.552 -0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.656 -8.982 -0.013 1.00 0.00 H new ATOM 528 N ARG A 35 24.034 -7.430 0.164 1.00 0.00 N ATOM 529 CA ARG A 35 25.047 -6.661 0.876 1.00 0.00 C ATOM 530 C ARG A 35 25.105 -5.233 0.354 1.00 0.00 C ATOM 531 O ARG A 35 25.192 -4.280 1.127 1.00 0.00 O ATOM 532 CB ARG A 35 26.415 -7.328 0.711 1.00 0.00 C ATOM 533 CG ARG A 35 26.258 -8.852 0.765 1.00 0.00 C ATOM 534 CD ARG A 35 25.440 -9.257 1.999 1.00 0.00 C ATOM 535 NE ARG A 35 25.759 -10.628 2.387 1.00 0.00 N ATOM 536 CZ ARG A 35 26.746 -10.898 3.240 1.00 0.00 C ATOM 537 NH1 ARG A 35 27.462 -9.928 3.742 1.00 0.00 N ATOM 538 NH2 ARG A 35 26.998 -12.133 3.574 1.00 0.00 N ATOM 0 H ARG A 35 24.403 -8.181 -0.419 1.00 0.00 H new ATOM 0 HA ARG A 35 24.781 -6.633 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.862 -7.032 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.090 -6.994 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.764 -9.206 -0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.239 -9.325 0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.654 -8.578 2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.375 -9.171 1.783 1.00 0.00 H new ATOM 0 HE ARG A 35 25.214 -11.396 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.266 -8.962 3.481 1.00 0.00 H new ATOM 0 HH12 ARG A 35 28.217 -10.137 4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.440 -12.891 3.182 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.754 -12.341 4.227 1.00 0.00 H new ATOM 552 N THR A 36 25.047 -5.100 -0.964 1.00 0.00 N ATOM 553 CA THR A 36 25.084 -3.793 -1.600 1.00 0.00 C ATOM 554 C THR A 36 23.855 -2.984 -1.203 1.00 0.00 C ATOM 555 O THR A 36 23.943 -1.793 -0.918 1.00 0.00 O ATOM 556 CB THR A 36 25.144 -3.972 -3.124 1.00 0.00 C ATOM 557 OG1 THR A 36 26.472 -4.301 -3.504 1.00 0.00 O ATOM 558 CG2 THR A 36 24.708 -2.694 -3.838 1.00 0.00 C ATOM 0 H THR A 36 24.974 -5.883 -1.613 1.00 0.00 H new ATOM 0 HA THR A 36 25.971 -3.251 -1.271 1.00 0.00 H new ATOM 0 HB THR A 36 24.465 -4.775 -3.410 1.00 0.00 H new ATOM 0 HG1 THR A 36 26.515 -4.418 -4.476 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.759 -2.844 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.685 -2.449 -3.553 1.00 0.00 H new ATOM 0 HG23 THR A 36 25.369 -1.875 -3.554 1.00 0.00 H new ATOM 566 N LEU A 37 22.707 -3.632 -1.204 1.00 0.00 N ATOM 567 CA LEU A 37 21.477 -2.955 -0.850 1.00 0.00 C ATOM 568 C LEU A 37 21.442 -2.604 0.628 1.00 0.00 C ATOM 569 O LEU A 37 20.912 -1.567 1.024 1.00 0.00 O ATOM 570 CB LEU A 37 20.295 -3.829 -1.198 1.00 0.00 C ATOM 571 CG LEU A 37 20.173 -3.930 -2.732 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.470 -5.232 -3.114 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.353 -2.752 -3.279 1.00 0.00 C ATOM 0 H LEU A 37 22.601 -4.618 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 37 21.427 -2.026 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.421 -4.821 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.381 -3.411 -0.775 1.00 0.00 H new ATOM 0 HG LEU A 37 21.176 -3.909 -3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 37 19.388 -5.296 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 37 20.047 -6.079 -2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.474 -5.250 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 37 19.275 -2.836 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.355 -2.769 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.847 -1.815 -3.022 1.00 0.00 H new ATOM 585 N LEU A 38 21.991 -3.491 1.435 1.00 0.00 N ATOM 586 CA LEU A 38 22.013 -3.298 2.876 1.00 0.00 C ATOM 587 C LEU A 38 22.717 -2.003 3.223 1.00 0.00 C ATOM 588 O LEU A 38 22.290 -1.281 4.114 1.00 0.00 O ATOM 589 CB LEU A 38 22.755 -4.472 3.534 1.00 0.00 C ATOM 590 CG LEU A 38 22.873 -4.262 5.056 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.568 -4.674 5.741 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.022 -5.107 5.600 1.00 0.00 C ATOM 0 H LEU A 38 22.430 -4.356 1.118 1.00 0.00 H new ATOM 0 HA LEU A 38 20.988 -3.252 3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.225 -5.403 3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.749 -4.570 3.098 1.00 0.00 H new ATOM 0 HG LEU A 38 23.067 -3.209 5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.658 -4.523 6.817 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.748 -4.067 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.367 -5.726 5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.105 -4.958 6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.829 -6.160 5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.953 -4.807 5.119 1.00 0.00 H new ATOM 604 N GLU A 39 23.801 -1.718 2.548 1.00 0.00 N ATOM 605 CA GLU A 39 24.533 -0.499 2.829 1.00 0.00 C ATOM 606 C GLU A 39 23.796 0.704 2.245 1.00 0.00 C ATOM 607 O GLU A 39 24.021 1.839 2.663 1.00 0.00 O ATOM 608 CB GLU A 39 25.948 -0.580 2.267 1.00 0.00 C ATOM 609 CG GLU A 39 25.876 -0.994 0.817 1.00 0.00 C ATOM 610 CD GLU A 39 27.247 -0.864 0.158 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.141 -0.330 0.793 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.383 -1.304 -0.971 1.00 0.00 O ATOM 0 H GLU A 39 24.196 -2.300 1.810 1.00 0.00 H new ATOM 0 HA GLU A 39 24.601 -0.377 3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.446 0.385 2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.539 -1.299 2.835 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.526 -2.024 0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.152 -0.373 0.290 1.00 0.00 H new ATOM 619 N PHE A 40 22.929 0.453 1.256 1.00 0.00 N ATOM 620 CA PHE A 40 22.193 1.535 0.610 1.00 0.00 C ATOM 621 C PHE A 40 21.255 2.237 1.583 1.00 0.00 C ATOM 622 O PHE A 40 21.233 3.466 1.662 1.00 0.00 O ATOM 623 CB PHE A 40 21.390 0.955 -0.573 1.00 0.00 C ATOM 624 CG PHE A 40 21.673 1.720 -1.848 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.621 3.117 -1.845 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.994 1.028 -3.022 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.891 3.830 -3.019 1.00 0.00 C ATOM 628 CE2 PHE A 40 22.266 1.740 -4.198 1.00 0.00 C ATOM 629 CZ PHE A 40 22.213 3.142 -4.195 1.00 0.00 C ATOM 0 H PHE A 40 22.725 -0.478 0.893 1.00 0.00 H new ATOM 0 HA PHE A 40 22.908 2.277 0.254 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.646 -0.096 -0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.324 0.997 -0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.373 3.646 -0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.032 -0.051 -3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.851 4.909 -3.018 1.00 0.00 H new ATOM 0 HE2 PHE A 40 22.516 1.210 -5.105 1.00 0.00 H new ATOM 0 HZ PHE A 40 22.421 3.691 -5.101 1.00 0.00 H new ATOM 639 N LYS A 41 20.477 1.453 2.308 1.00 0.00 N ATOM 640 CA LYS A 41 19.533 2.014 3.257 1.00 0.00 C ATOM 641 C LYS A 41 20.272 2.740 4.369 1.00 0.00 C ATOM 642 O LYS A 41 19.806 3.758 4.883 1.00 0.00 O ATOM 643 CB LYS A 41 18.661 0.909 3.834 1.00 0.00 C ATOM 644 CG LYS A 41 19.537 -0.166 4.504 1.00 0.00 C ATOM 645 CD LYS A 41 19.280 -0.193 6.018 1.00 0.00 C ATOM 646 CE LYS A 41 20.075 -1.329 6.652 1.00 0.00 C ATOM 647 NZ LYS A 41 19.288 -2.591 6.558 1.00 0.00 N ATOM 0 H LYS A 41 20.480 0.434 2.259 1.00 0.00 H new ATOM 0 HA LYS A 41 18.896 2.732 2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.966 1.327 4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.061 0.459 3.043 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.319 -1.143 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.590 0.040 4.310 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.569 0.759 6.463 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.216 -0.327 6.214 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.033 -1.445 6.145 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.292 -1.099 7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.779 -3.346 7.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.345 -2.444 6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.190 -2.865 5.560 1.00 0.00 H new ATOM 661 N SER A 42 21.430 2.213 4.731 1.00 0.00 N ATOM 662 CA SER A 42 22.237 2.817 5.777 1.00 0.00 C ATOM 663 C SER A 42 22.720 4.193 5.334 1.00 0.00 C ATOM 664 O SER A 42 22.708 5.145 6.111 1.00 0.00 O ATOM 665 CB SER A 42 23.434 1.929 6.081 1.00 0.00 C ATOM 666 OG SER A 42 22.993 0.760 6.760 1.00 0.00 O ATOM 0 H SER A 42 21.831 1.371 4.317 1.00 0.00 H new ATOM 0 HA SER A 42 21.629 2.924 6.676 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.943 1.656 5.156 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.155 2.469 6.694 1.00 0.00 H new ATOM 0 HG SER A 42 23.762 0.185 6.955 1.00 0.00 H new ATOM 672 N ALA A 43 23.136 4.292 4.073 1.00 0.00 N ATOM 673 CA ALA A 43 23.607 5.563 3.536 1.00 0.00 C ATOM 674 C ALA A 43 22.439 6.525 3.343 1.00 0.00 C ATOM 675 O ALA A 43 22.543 7.714 3.641 1.00 0.00 O ATOM 676 CB ALA A 43 24.323 5.337 2.205 1.00 0.00 C ATOM 0 H ALA A 43 23.156 3.516 3.412 1.00 0.00 H new ATOM 0 HA ALA A 43 24.307 6.002 4.246 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.671 6.292 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.176 4.675 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.634 4.882 1.494 1.00 0.00 H new ATOM 682 N THR A 44 21.322 5.992 2.856 1.00 0.00 N ATOM 683 CA THR A 44 20.125 6.785 2.638 1.00 0.00 C ATOM 684 C THR A 44 19.593 7.340 3.953 1.00 0.00 C ATOM 685 O THR A 44 19.152 8.489 4.024 1.00 0.00 O ATOM 686 CB THR A 44 19.062 5.914 1.955 1.00 0.00 C ATOM 687 OG1 THR A 44 19.283 5.908 0.552 1.00 0.00 O ATOM 688 CG2 THR A 44 17.658 6.426 2.269 1.00 0.00 C ATOM 0 H THR A 44 21.225 5.008 2.605 1.00 0.00 H new ATOM 0 HA THR A 44 20.371 7.631 1.996 1.00 0.00 H new ATOM 0 HB THR A 44 19.143 4.896 2.337 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.605 5.350 0.116 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.921 5.793 1.774 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.494 6.400 3.346 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.556 7.450 1.911 1.00 0.00 H new ATOM 696 N LYS A 45 19.610 6.507 4.979 1.00 0.00 N ATOM 697 CA LYS A 45 19.100 6.913 6.274 1.00 0.00 C ATOM 698 C LYS A 45 19.770 8.206 6.709 1.00 0.00 C ATOM 699 O LYS A 45 19.194 9.013 7.437 1.00 0.00 O ATOM 700 CB LYS A 45 19.363 5.814 7.308 1.00 0.00 C ATOM 701 CG LYS A 45 19.030 6.330 8.736 1.00 0.00 C ATOM 702 CD LYS A 45 20.318 6.701 9.488 1.00 0.00 C ATOM 703 CE LYS A 45 20.958 5.446 10.091 1.00 0.00 C ATOM 704 NZ LYS A 45 22.220 5.826 10.788 1.00 0.00 N ATOM 0 H LYS A 45 19.969 5.553 4.940 1.00 0.00 H new ATOM 0 HA LYS A 45 18.025 7.077 6.198 1.00 0.00 H new ATOM 0 HB2 LYS A 45 18.757 4.937 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.406 5.502 7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 45 18.376 7.200 8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.487 5.563 9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 45 21.019 7.184 8.807 1.00 0.00 H new ATOM 0 HD3 LYS A 45 20.093 7.419 10.277 1.00 0.00 H new ATOM 0 HE2 LYS A 45 20.270 4.973 10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 45 21.166 4.717 9.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.659 4.977 11.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.876 6.259 10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.007 6.507 11.545 1.00 0.00 H new ATOM 718 N SER A 46 21.000 8.394 6.268 1.00 0.00 N ATOM 719 CA SER A 46 21.740 9.587 6.625 1.00 0.00 C ATOM 720 C SER A 46 21.245 10.792 5.821 1.00 0.00 C ATOM 721 O SER A 46 21.247 11.920 6.315 1.00 0.00 O ATOM 722 CB SER A 46 23.229 9.352 6.373 1.00 0.00 C ATOM 723 OG SER A 46 23.988 10.142 7.279 1.00 0.00 O ATOM 0 H SER A 46 21.503 7.741 5.667 1.00 0.00 H new ATOM 0 HA SER A 46 21.582 9.802 7.682 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.470 8.297 6.503 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.481 9.613 5.345 1.00 0.00 H new ATOM 0 HG SER A 46 24.944 9.993 7.122 1.00 0.00 H new