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+ 180:sc= -0.527 (180deg=-0.527) 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+ -167:sc= 0 (180deg=-0.0541) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.868 -19.110 -12.961 1.00 0.00 N ATOM 125 CA GLY A 9 -0.254 -18.317 -14.018 1.00 0.00 C ATOM 126 C GLY A 9 1.061 -17.700 -13.551 1.00 0.00 C ATOM 127 O GLY A 9 1.965 -17.459 -14.351 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.074 -18.945 -14.890 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.939 -17.528 -14.329 1.00 0.00 H new ATOM 131 N LEU A 10 1.154 -17.433 -12.252 1.00 0.00 N ATOM 132 CA LEU A 10 2.351 -16.828 -11.681 1.00 0.00 C ATOM 133 C LEU A 10 3.560 -17.743 -11.839 1.00 0.00 C ATOM 134 O LEU A 10 4.662 -17.280 -12.127 1.00 0.00 O ATOM 135 CB LEU A 10 2.110 -16.511 -10.204 1.00 0.00 C ATOM 136 CG LEU A 10 3.363 -15.848 -9.566 1.00 0.00 C ATOM 137 CD1 LEU A 10 2.932 -14.795 -8.538 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.226 -16.901 -8.850 1.00 0.00 C ATOM 0 H LEU A 10 0.415 -17.626 -11.576 1.00 0.00 H new ATOM 0 HA LEU A 10 2.563 -15.904 -12.219 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.252 -15.846 -10.106 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.865 -17.427 -9.667 1.00 0.00 H new ATOM 0 HG LEU A 10 3.941 -15.382 -10.364 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.816 -14.335 -8.096 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.333 -14.029 -9.031 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.341 -15.271 -7.756 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.098 -16.418 -8.410 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.640 -17.378 -8.064 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.552 -17.654 -9.568 1.00 0.00 H new ATOM 150 N ILE A 11 3.356 -19.043 -11.647 1.00 0.00 N ATOM 151 CA ILE A 11 4.450 -20.000 -11.768 1.00 0.00 C ATOM 152 C ILE A 11 5.027 -19.957 -13.175 1.00 0.00 C ATOM 153 O ILE A 11 6.236 -19.926 -13.340 1.00 0.00 O ATOM 154 CB ILE A 11 3.933 -21.422 -11.448 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.849 -21.623 -9.931 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.870 -22.486 -12.039 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.083 -20.466 -9.291 1.00 0.00 C ATOM 0 H ILE A 11 2.453 -19.454 -11.410 1.00 0.00 H new ATOM 0 HA ILE A 11 5.236 -19.738 -11.060 1.00 0.00 H new ATOM 0 HB ILE A 11 2.943 -21.528 -11.891 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.351 -22.567 -9.708 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.852 -21.684 -9.508 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.488 -23.479 -11.802 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.921 -22.365 -13.121 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.867 -22.370 -11.613 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.029 -20.618 -8.213 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.599 -19.529 -9.500 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.075 -20.425 -9.703 1.00 0.00 H new ATOM 169 N LEU A 12 4.165 -19.947 -14.176 1.00 0.00 N ATOM 170 CA LEU A 12 4.629 -19.918 -15.553 1.00 0.00 C ATOM 171 C LEU A 12 5.461 -18.665 -15.785 1.00 0.00 C ATOM 172 O LEU A 12 6.536 -18.730 -16.369 1.00 0.00 O ATOM 173 CB LEU A 12 3.415 -19.920 -16.493 1.00 0.00 C ATOM 174 CG LEU A 12 3.756 -20.587 -17.840 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.995 -19.928 -18.457 1.00 0.00 C ATOM 176 CD2 LEU A 12 4.009 -22.101 -17.644 1.00 0.00 C ATOM 0 H LEU A 12 3.151 -19.958 -14.065 1.00 0.00 H new ATOM 0 HA LEU A 12 5.245 -20.795 -15.753 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.587 -20.449 -16.021 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.083 -18.896 -16.665 1.00 0.00 H new ATOM 0 HG LEU A 12 2.910 -20.456 -18.514 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.226 -20.407 -19.408 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.799 -18.869 -18.623 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.842 -20.039 -17.779 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.248 -22.557 -18.605 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.842 -22.245 -16.956 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.115 -22.569 -17.233 1.00 0.00 H new ATOM 188 N ILE A 13 4.962 -17.535 -15.294 1.00 0.00 N ATOM 189 CA ILE A 13 5.669 -16.267 -15.435 1.00 0.00 C ATOM 190 C ILE A 13 6.984 -16.309 -14.688 1.00 0.00 C ATOM 191 O ILE A 13 8.004 -15.817 -15.170 1.00 0.00 O ATOM 192 CB ILE A 13 4.814 -15.112 -14.883 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.756 -14.716 -15.920 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.701 -13.894 -14.554 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.732 -13.783 -15.275 1.00 0.00 C ATOM 0 H ILE A 13 4.074 -17.471 -14.797 1.00 0.00 H new ATOM 0 HA ILE A 13 5.860 -16.103 -16.496 1.00 0.00 H new ATOM 0 HB ILE A 13 4.323 -15.444 -13.968 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.230 -14.222 -16.768 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.260 -15.606 -16.306 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.081 -13.087 -14.165 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.442 -14.175 -13.806 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.208 -13.558 -15.459 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.980 -13.502 -16.013 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.249 -14.293 -14.441 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.235 -12.887 -14.910 1.00 0.00 H new ATOM 207 N PHE A 14 6.942 -16.850 -13.491 1.00 0.00 N ATOM 208 CA PHE A 14 8.119 -16.890 -12.674 1.00 0.00 C ATOM 209 C PHE A 14 9.225 -17.620 -13.418 1.00 0.00 C ATOM 210 O PHE A 14 10.376 -17.191 -13.412 1.00 0.00 O ATOM 211 CB PHE A 14 7.788 -17.577 -11.350 1.00 0.00 C ATOM 212 CG PHE A 14 8.697 -17.069 -10.249 1.00 0.00 C ATOM 213 CD1 PHE A 14 10.069 -17.326 -10.294 1.00 0.00 C ATOM 214 CD2 PHE A 14 8.161 -16.324 -9.189 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.906 -16.841 -9.279 1.00 0.00 C ATOM 216 CE2 PHE A 14 8.998 -15.840 -8.178 1.00 0.00 C ATOM 217 CZ PHE A 14 10.370 -16.098 -8.224 1.00 0.00 C ATOM 0 H PHE A 14 6.110 -17.263 -13.070 1.00 0.00 H new ATOM 0 HA PHE A 14 8.466 -15.880 -12.458 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.747 -17.390 -11.086 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.901 -18.656 -11.455 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.485 -17.898 -11.110 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.100 -16.124 -9.153 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.967 -17.042 -9.313 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.583 -15.267 -7.362 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.016 -15.723 -7.444 1.00 0.00 H new ATOM 227 N VAL A 15 8.853 -18.717 -14.066 1.00 0.00 N ATOM 228 CA VAL A 15 9.800 -19.525 -14.824 1.00 0.00 C ATOM 229 C VAL A 15 10.498 -18.682 -15.882 1.00 0.00 C ATOM 230 O VAL A 15 11.700 -18.800 -16.105 1.00 0.00 O ATOM 231 CB VAL A 15 9.064 -20.685 -15.489 1.00 0.00 C ATOM 232 CG1 VAL A 15 10.094 -21.632 -16.126 1.00 0.00 C ATOM 233 CG2 VAL A 15 8.213 -21.431 -14.428 1.00 0.00 C ATOM 0 H VAL A 15 7.896 -19.069 -14.081 1.00 0.00 H new ATOM 0 HA VAL A 15 10.554 -19.915 -14.140 1.00 0.00 H new ATOM 0 HB VAL A 15 8.398 -20.313 -16.267 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.577 -22.464 -16.604 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.675 -21.089 -16.872 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.762 -22.015 -15.355 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.687 -22.260 -14.901 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.865 -21.816 -13.644 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.489 -20.742 -13.993 1.00 0.00 H new ATOM 243 N ILE A 16 9.733 -17.834 -16.533 1.00 0.00 N ATOM 244 CA ILE A 16 10.295 -16.968 -17.573 1.00 0.00 C ATOM 245 C ILE A 16 11.515 -16.252 -17.035 1.00 0.00 C ATOM 246 O ILE A 16 12.479 -16.016 -17.755 1.00 0.00 O ATOM 247 CB ILE A 16 9.274 -15.939 -18.036 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.985 -16.657 -18.423 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.830 -15.158 -19.228 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.250 -17.734 -19.486 1.00 0.00 C ATOM 0 H ILE A 16 8.733 -17.718 -16.372 1.00 0.00 H new ATOM 0 HA ILE A 16 10.572 -17.592 -18.423 1.00 0.00 H new ATOM 0 HB ILE A 16 9.065 -15.235 -17.230 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.541 -17.115 -17.539 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.263 -15.935 -18.804 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.095 -14.423 -19.556 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.747 -14.648 -18.933 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.044 -15.846 -20.046 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.314 -18.230 -19.743 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.671 -17.269 -20.378 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.953 -18.468 -19.093 1.00 0.00 H new ATOM 262 N ALA A 17 11.460 -15.914 -15.761 1.00 0.00 N ATOM 263 CA ALA A 17 12.574 -15.240 -15.105 1.00 0.00 C ATOM 264 C ALA A 17 13.691 -16.245 -14.810 1.00 0.00 C ATOM 265 O ALA A 17 14.872 -15.899 -14.785 1.00 0.00 O ATOM 266 CB ALA A 17 12.086 -14.579 -13.814 1.00 0.00 C ATOM 0 H ALA A 17 10.658 -16.093 -15.156 1.00 0.00 H new ATOM 0 HA ALA A 17 12.971 -14.468 -15.764 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.920 -14.076 -13.325 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.310 -13.850 -14.049 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.680 -15.339 -13.147 1.00 0.00 H new ATOM 272 N LEU A 18 13.295 -17.480 -14.576 1.00 0.00 N ATOM 273 CA LEU A 18 14.231 -18.544 -14.279 1.00 0.00 C ATOM 274 C LEU A 18 15.041 -18.970 -15.495 1.00 0.00 C ATOM 275 O LEU A 18 16.255 -19.150 -15.409 1.00 0.00 O ATOM 276 CB LEU A 18 13.444 -19.732 -13.765 1.00 0.00 C ATOM 277 CG LEU A 18 12.669 -19.372 -12.483 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.173 -20.641 -11.785 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.527 -18.553 -11.522 1.00 0.00 C ATOM 0 H LEU A 18 12.318 -17.773 -14.586 1.00 0.00 H new ATOM 0 HA LEU A 18 14.939 -18.176 -13.536 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.747 -20.070 -14.532 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.122 -20.561 -13.563 1.00 0.00 H new ATOM 0 HG LEU A 18 11.813 -18.764 -12.776 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.628 -20.370 -10.881 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.513 -21.191 -12.456 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.025 -21.267 -11.520 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.949 -18.317 -10.629 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.409 -19.128 -11.241 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.837 -17.628 -12.009 1.00 0.00 H new ATOM 291 N ILE A 19 14.372 -19.146 -16.620 1.00 0.00 N ATOM 292 CA ILE A 19 15.064 -19.568 -17.825 1.00 0.00 C ATOM 293 C ILE A 19 16.155 -18.558 -18.151 1.00 0.00 C ATOM 294 O ILE A 19 17.295 -18.925 -18.440 1.00 0.00 O ATOM 295 CB ILE A 19 14.057 -19.711 -18.976 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.784 -19.967 -20.295 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.216 -18.448 -19.093 1.00 0.00 C ATOM 298 CD1 ILE A 19 15.690 -21.191 -20.157 1.00 0.00 C ATOM 0 H ILE A 19 13.367 -19.006 -16.725 1.00 0.00 H new ATOM 0 HA ILE A 19 15.533 -20.540 -17.674 1.00 0.00 H new ATOM 0 HB ILE A 19 13.407 -20.559 -18.762 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.061 -20.127 -21.095 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.376 -19.094 -20.570 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.505 -18.559 -19.912 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.674 -18.284 -18.162 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.866 -17.595 -19.290 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.206 -21.370 -21.100 1.00 0.00 H new ATOM 0 HD12 ILE A 19 16.423 -21.014 -19.370 1.00 0.00 H new ATOM 0 HD13 ILE A 19 15.087 -22.063 -19.902 1.00 0.00 H new ATOM 310 N ILE A 20 15.804 -17.287 -18.041 1.00 0.00 N ATOM 311 CA ILE A 20 16.757 -16.213 -18.263 1.00 0.00 C ATOM 312 C ILE A 20 17.735 -16.141 -17.089 1.00 0.00 C ATOM 313 O ILE A 20 18.951 -16.161 -17.285 1.00 0.00 O ATOM 314 CB ILE A 20 16.013 -14.898 -18.445 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.009 -13.760 -18.593 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.099 -14.633 -17.265 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.247 -12.454 -18.668 1.00 0.00 C ATOM 0 H ILE A 20 14.864 -16.974 -17.799 1.00 0.00 H new ATOM 0 HA ILE A 20 17.330 -16.408 -19.170 1.00 0.00 H new ATOM 0 HB ILE A 20 15.404 -14.965 -19.346 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.697 -13.748 -17.748 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.610 -13.899 -19.492 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.576 -13.688 -17.415 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.372 -15.440 -17.180 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.691 -14.579 -16.351 1.00 0.00 H new ATOM 0 HD11 ILE A 20 16.950 -11.628 -18.774 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.577 -12.473 -19.527 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.665 -12.320 -17.756 1.00 0.00 H new ATOM 329 N PHE A 21 17.209 -16.040 -15.863 1.00 0.00 N ATOM 330 CA PHE A 21 18.065 -15.963 -14.686 1.00 0.00 C ATOM 331 C PHE A 21 18.444 -17.358 -14.184 1.00 0.00 C ATOM 332 O PHE A 21 19.546 -17.827 -14.484 1.00 0.00 O ATOM 333 CB PHE A 21 17.390 -15.146 -13.587 1.00 0.00 C ATOM 334 CG PHE A 21 16.869 -13.833 -14.159 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.690 -13.019 -14.964 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.554 -13.434 -13.893 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.192 -11.827 -15.497 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.061 -12.232 -14.425 1.00 0.00 C ATOM 339 CZ PHE A 21 15.880 -11.432 -15.228 1.00 0.00 C ATOM 0 H PHE A 21 16.209 -16.010 -15.667 1.00 0.00 H new ATOM 0 HA PHE A 21 18.988 -15.456 -14.970 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.568 -15.715 -13.153 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.099 -14.946 -12.783 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.707 -13.317 -15.170 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.917 -14.052 -13.277 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.824 -11.210 -16.119 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.047 -11.925 -14.214 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.498 -10.509 -15.640 1.00 0.00 H new ATOM 349 N GLY A 22 17.541 -18.043 -13.434 1.00 0.00 N ATOM 350 CA GLY A 22 17.845 -19.403 -12.944 1.00 0.00 C ATOM 351 C GLY A 22 17.602 -19.595 -11.416 1.00 0.00 C ATOM 352 O GLY A 22 18.140 -18.833 -10.623 1.00 0.00 O ATOM 0 H GLY A 22 16.625 -17.685 -13.165 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.234 -20.121 -13.492 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.886 -19.635 -13.168 1.00 0.00 H new ATOM 356 N PRO A 23 16.851 -20.612 -10.976 1.00 0.00 N ATOM 357 CA PRO A 23 16.617 -20.877 -9.506 1.00 0.00 C ATOM 358 C PRO A 23 17.906 -20.999 -8.706 1.00 0.00 C ATOM 359 O PRO A 23 17.927 -20.714 -7.520 1.00 0.00 O ATOM 360 CB PRO A 23 15.851 -22.210 -9.475 1.00 0.00 C ATOM 361 CG PRO A 23 16.010 -22.775 -10.841 1.00 0.00 C ATOM 362 CD PRO A 23 16.137 -21.601 -11.783 1.00 0.00 C ATOM 0 HA PRO A 23 16.076 -20.049 -9.048 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.258 -22.882 -8.720 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.800 -22.056 -9.231 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.892 -23.413 -10.896 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.153 -23.393 -11.106 1.00 0.00 H new ATOM 0 HD2 PRO A 23 16.691 -21.864 -12.684 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.163 -21.233 -12.104 1.00 0.00 H new ATOM 422 N PRO A 27 18.605 -17.241 -5.579 1.00 0.00 N ATOM 423 CA PRO A 27 19.031 -17.128 -4.140 1.00 0.00 C ATOM 424 C PRO A 27 20.396 -16.433 -3.990 1.00 0.00 C ATOM 425 O PRO A 27 20.578 -15.557 -3.150 1.00 0.00 O ATOM 426 CB PRO A 27 19.143 -18.600 -3.664 1.00 0.00 C ATOM 427 CG PRO A 27 19.020 -19.451 -4.890 1.00 0.00 C ATOM 428 CD PRO A 27 18.282 -18.615 -5.923 1.00 0.00 C ATOM 0 HA PRO A 27 18.325 -16.530 -3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.095 -18.775 -3.164 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.358 -18.837 -2.946 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.003 -19.744 -5.259 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.474 -20.369 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.607 -18.857 -6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.207 -18.792 -5.882 1.00 0.00 H new ATOM 436 N GLU A 28 21.356 -16.870 -4.802 1.00 0.00 N ATOM 437 CA GLU A 28 22.712 -16.334 -4.756 1.00 0.00 C ATOM 438 C GLU A 28 22.754 -14.839 -5.033 1.00 0.00 C ATOM 439 O GLU A 28 23.440 -14.090 -4.331 1.00 0.00 O ATOM 440 CB GLU A 28 23.579 -17.076 -5.774 1.00 0.00 C ATOM 441 CG GLU A 28 25.016 -16.590 -5.646 1.00 0.00 C ATOM 442 CD GLU A 28 25.936 -17.411 -6.544 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.613 -17.557 -7.709 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.948 -17.874 -6.053 1.00 0.00 O ATOM 0 H GLU A 28 21.217 -17.598 -5.503 1.00 0.00 H new ATOM 0 HA GLU A 28 23.096 -16.483 -3.747 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.528 -18.151 -5.600 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.210 -16.898 -6.784 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.076 -15.536 -5.919 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.343 -16.670 -4.609 1.00 0.00 H new ATOM 451 N ILE A 29 22.042 -14.401 -6.051 1.00 0.00 N ATOM 452 CA ILE A 29 22.032 -12.982 -6.393 1.00 0.00 C ATOM 453 C ILE A 29 21.392 -12.166 -5.274 1.00 0.00 C ATOM 454 O ILE A 29 21.879 -11.092 -4.916 1.00 0.00 O ATOM 455 CB ILE A 29 21.283 -12.770 -7.703 1.00 0.00 C ATOM 456 CG1 ILE A 29 22.095 -13.384 -8.841 1.00 0.00 C ATOM 457 CG2 ILE A 29 21.104 -11.273 -7.964 1.00 0.00 C ATOM 458 CD1 ILE A 29 21.234 -13.474 -10.104 1.00 0.00 C ATOM 0 H ILE A 29 21.468 -14.992 -6.652 1.00 0.00 H new ATOM 0 HA ILE A 29 23.061 -12.643 -6.516 1.00 0.00 H new ATOM 0 HB ILE A 29 20.303 -13.243 -7.642 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.980 -12.779 -9.036 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.444 -14.377 -8.556 1.00 0.00 H new ATOM 0 HG21 ILE A 29 20.568 -11.129 -8.902 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.535 -10.827 -7.148 1.00 0.00 H new ATOM 0 HG23 ILE A 29 22.082 -10.795 -8.028 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.819 -13.913 -10.912 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.362 -14.098 -9.906 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.907 -12.475 -10.393 1.00 0.00 H new ATOM 470 N GLY A 30 20.297 -12.674 -4.726 1.00 0.00 N ATOM 471 CA GLY A 30 19.603 -11.975 -3.651 1.00 0.00 C ATOM 472 C GLY A 30 20.523 -11.778 -2.452 1.00 0.00 C ATOM 473 O GLY A 30 20.557 -10.702 -1.855 1.00 0.00 O ATOM 0 H GLY A 30 19.872 -13.559 -5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.251 -11.007 -4.008 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.723 -12.543 -3.350 1.00 0.00 H new ATOM 477 N ARG A 31 21.270 -12.819 -2.100 1.00 0.00 N ATOM 478 CA ARG A 31 22.187 -12.740 -0.973 1.00 0.00 C ATOM 479 C ARG A 31 23.272 -11.715 -1.233 1.00 0.00 C ATOM 480 O ARG A 31 23.580 -10.885 -0.378 1.00 0.00 O ATOM 481 CB ARG A 31 22.856 -14.091 -0.801 1.00 0.00 C ATOM 482 CG ARG A 31 21.853 -15.105 -0.264 1.00 0.00 C ATOM 483 CD ARG A 31 22.383 -16.505 -0.503 1.00 0.00 C ATOM 484 NE ARG A 31 21.770 -17.449 0.430 1.00 0.00 N ATOM 485 CZ ARG A 31 20.577 -17.985 0.193 1.00 0.00 C ATOM 486 NH1 ARG A 31 19.923 -17.672 -0.891 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.056 -18.821 1.050 1.00 0.00 N ATOM 0 H ARG A 31 21.258 -13.721 -2.576 1.00 0.00 H new ATOM 0 HA ARG A 31 21.625 -12.454 -0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.255 -14.433 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.699 -14.004 -0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.688 -14.943 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.890 -14.979 -0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.174 -16.810 -1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 31 23.466 -16.516 -0.382 1.00 0.00 H new ATOM 0 HE ARG A 31 22.269 -17.702 1.283 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.327 -17.015 -1.559 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.008 -18.084 -1.071 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.564 -19.062 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.141 -19.233 0.869 1.00 0.00 H new ATOM 501 N ALA A 32 23.857 -11.792 -2.416 1.00 0.00 N ATOM 502 CA ALA A 32 24.926 -10.875 -2.769 1.00 0.00 C ATOM 503 C ALA A 32 24.399 -9.446 -2.764 1.00 0.00 C ATOM 504 O ALA A 32 25.003 -8.553 -2.168 1.00 0.00 O ATOM 505 CB ALA A 32 25.482 -11.216 -4.149 1.00 0.00 C ATOM 0 H ALA A 32 23.614 -12.470 -3.139 1.00 0.00 H new ATOM 0 HA ALA A 32 25.727 -10.968 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.283 -10.521 -4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.874 -12.233 -4.142 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.687 -11.138 -4.891 1.00 0.00 H new ATOM 511 N ALA A 33 23.252 -9.247 -3.400 1.00 0.00 N ATOM 512 CA ALA A 33 22.629 -7.932 -3.433 1.00 0.00 C ATOM 513 C ALA A 33 22.214 -7.547 -2.027 1.00 0.00 C ATOM 514 O ALA A 33 22.134 -6.369 -1.680 1.00 0.00 O ATOM 515 CB ALA A 33 21.386 -7.957 -4.327 1.00 0.00 C ATOM 0 H ALA A 33 22.738 -9.974 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 33 23.342 -7.210 -3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.929 -6.967 -4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.672 -8.241 -5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.671 -8.680 -3.935 1.00 0.00 H new ATOM 521 N GLY A 34 21.921 -8.566 -1.231 1.00 0.00 N ATOM 522 CA GLY A 34 21.478 -8.349 0.128 1.00 0.00 C ATOM 523 C GLY A 34 22.482 -7.501 0.902 1.00 0.00 C ATOM 524 O GLY A 34 22.105 -6.586 1.635 1.00 0.00 O ATOM 0 H GLY A 34 21.984 -9.546 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.507 -7.855 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.345 -9.308 0.628 1.00 0.00 H new ATOM 528 N ARG A 35 23.762 -7.813 0.734 1.00 0.00 N ATOM 529 CA ARG A 35 24.820 -7.078 1.420 1.00 0.00 C ATOM 530 C ARG A 35 24.920 -5.657 0.886 1.00 0.00 C ATOM 531 O ARG A 35 25.101 -4.705 1.642 1.00 0.00 O ATOM 532 CB ARG A 35 26.160 -7.796 1.230 1.00 0.00 C ATOM 533 CG ARG A 35 25.948 -9.313 1.309 1.00 0.00 C ATOM 534 CD ARG A 35 25.143 -9.667 2.565 1.00 0.00 C ATOM 535 NE ARG A 35 25.387 -11.050 2.956 1.00 0.00 N ATOM 536 CZ ARG A 35 24.545 -11.691 3.760 1.00 0.00 C ATOM 537 NH1 ARG A 35 23.478 -11.084 4.206 1.00 0.00 N ATOM 538 NH2 ARG A 35 24.784 -12.927 4.106 1.00 0.00 N ATOM 0 H ARG A 35 24.092 -8.567 0.131 1.00 0.00 H new ATOM 0 HA ARG A 35 24.578 -7.035 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.593 -7.529 0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.867 -7.477 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.422 -9.661 0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.912 -9.822 1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.418 -8.998 3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.080 -9.519 2.376 1.00 0.00 H new ATOM 0 HE ARG A 35 26.215 -11.532 2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.291 -10.118 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.832 -11.576 4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 35 25.618 -13.402 3.759 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.137 -13.418 4.723 1.00 0.00 H new ATOM 552 N THR A 36 24.798 -5.536 -0.426 1.00 0.00 N ATOM 553 CA THR A 36 24.871 -4.241 -1.085 1.00 0.00 C ATOM 554 C THR A 36 23.719 -3.351 -0.632 1.00 0.00 C ATOM 555 O THR A 36 23.901 -2.167 -0.368 1.00 0.00 O ATOM 556 CB THR A 36 24.821 -4.456 -2.606 1.00 0.00 C ATOM 557 OG1 THR A 36 26.096 -4.883 -3.063 1.00 0.00 O ATOM 558 CG2 THR A 36 24.420 -3.167 -3.326 1.00 0.00 C ATOM 0 H THR A 36 24.647 -6.322 -1.058 1.00 0.00 H new ATOM 0 HA THR A 36 25.804 -3.744 -0.818 1.00 0.00 H new ATOM 0 HB THR A 36 24.074 -5.218 -2.827 1.00 0.00 H new ATOM 0 HG1 THR A 36 26.066 -5.022 -4.033 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.392 -3.344 -4.401 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.434 -2.851 -2.984 1.00 0.00 H new ATOM 0 HG23 THR A 36 25.148 -2.386 -3.106 1.00 0.00 H new ATOM 566 N LEU A 37 22.534 -3.920 -0.565 1.00 0.00 N ATOM 567 CA LEU A 37 21.369 -3.163 -0.158 1.00 0.00 C ATOM 568 C LEU A 37 21.435 -2.787 1.314 1.00 0.00 C ATOM 569 O LEU A 37 20.986 -1.717 1.724 1.00 0.00 O ATOM 570 CB LEU A 37 20.122 -3.974 -0.417 1.00 0.00 C ATOM 571 CG LEU A 37 19.910 -4.103 -1.938 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.102 -5.364 -2.247 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.144 -2.886 -2.479 1.00 0.00 C ATOM 0 H LEU A 37 22.352 -4.899 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 37 21.344 -2.243 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.215 -4.962 0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.259 -3.493 0.043 1.00 0.00 H new ATOM 0 HG LEU A 37 20.889 -4.159 -2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.956 -5.448 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.641 -6.239 -1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.132 -5.305 -1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 37 19.003 -2.993 -3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.172 -2.821 -1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.713 -1.979 -2.277 1.00 0.00 H new ATOM 585 N LEU A 38 21.984 -3.695 2.097 1.00 0.00 N ATOM 586 CA LEU A 38 22.103 -3.500 3.533 1.00 0.00 C ATOM 587 C LEU A 38 22.894 -2.244 3.832 1.00 0.00 C ATOM 588 O LEU A 38 22.556 -1.494 4.736 1.00 0.00 O ATOM 589 CB LEU A 38 22.823 -4.717 4.128 1.00 0.00 C ATOM 590 CG LEU A 38 23.086 -4.532 5.628 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.778 -4.628 6.411 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.054 -5.615 6.089 1.00 0.00 C ATOM 0 H LEU A 38 22.358 -4.583 1.762 1.00 0.00 H new ATOM 0 HA LEU A 38 21.111 -3.393 3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.220 -5.612 3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.768 -4.873 3.608 1.00 0.00 H new ATOM 0 HG LEU A 38 23.518 -3.548 5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.980 -4.495 7.474 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.093 -3.851 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.327 -5.607 6.247 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.251 -5.497 7.154 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.615 -6.596 5.908 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.989 -5.527 5.535 1.00 0.00 H new ATOM 604 N GLU A 39 23.956 -2.025 3.095 1.00 0.00 N ATOM 605 CA GLU A 39 24.772 -0.846 3.317 1.00 0.00 C ATOM 606 C GLU A 39 24.071 0.390 2.752 1.00 0.00 C ATOM 607 O GLU A 39 24.379 1.517 3.138 1.00 0.00 O ATOM 608 CB GLU A 39 26.152 -1.017 2.688 1.00 0.00 C ATOM 609 CG GLU A 39 25.985 -1.449 1.251 1.00 0.00 C ATOM 610 CD GLU A 39 27.330 -1.415 0.531 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.142 -0.572 0.874 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.528 -2.234 -0.352 1.00 0.00 O ATOM 0 H GLU A 39 24.276 -2.637 2.344 1.00 0.00 H new ATOM 0 HA GLU A 39 24.906 -0.712 4.390 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.707 -0.080 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.728 -1.759 3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.569 -2.456 1.212 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.277 -0.792 0.746 1.00 0.00 H new ATOM 619 N PHE A 40 23.140 0.174 1.814 1.00 0.00 N ATOM 620 CA PHE A 40 22.425 1.286 1.189 1.00 0.00 C ATOM 621 C PHE A 40 21.565 2.045 2.196 1.00 0.00 C ATOM 622 O PHE A 40 21.596 3.275 2.253 1.00 0.00 O ATOM 623 CB PHE A 40 21.541 0.725 0.057 1.00 0.00 C ATOM 624 CG PHE A 40 21.780 1.460 -1.242 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.788 2.857 -1.260 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.994 0.737 -2.423 1.00 0.00 C ATOM 627 CE1 PHE A 40 22.011 3.539 -2.462 1.00 0.00 C ATOM 628 CE2 PHE A 40 22.219 1.418 -3.625 1.00 0.00 C ATOM 629 CZ PHE A 40 22.227 2.819 -3.645 1.00 0.00 C ATOM 0 H PHE A 40 22.869 -0.750 1.477 1.00 0.00 H new ATOM 0 HA PHE A 40 23.154 1.992 0.792 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.751 -0.336 -0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.491 0.809 0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.622 3.410 -0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.985 -0.343 -2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 40 22.017 4.619 -2.478 1.00 0.00 H new ATOM 0 HE2 PHE A 40 22.386 0.864 -4.537 1.00 0.00 H new ATOM 0 HZ PHE A 40 22.400 3.344 -4.573 1.00 0.00 H new ATOM 639 N LYS A 41 20.789 1.306 2.970 1.00 0.00 N ATOM 640 CA LYS A 41 19.911 1.920 3.948 1.00 0.00 C ATOM 641 C LYS A 41 20.722 2.648 5.009 1.00 0.00 C ATOM 642 O LYS A 41 20.315 3.693 5.516 1.00 0.00 O ATOM 643 CB LYS A 41 19.030 0.859 4.592 1.00 0.00 C ATOM 644 CG LYS A 41 19.899 -0.212 5.277 1.00 0.00 C ATOM 645 CD LYS A 41 19.719 -0.143 6.803 1.00 0.00 C ATOM 646 CE LYS A 41 20.552 -1.237 7.474 1.00 0.00 C ATOM 647 NZ LYS A 41 19.720 -2.465 7.623 1.00 0.00 N ATOM 0 H LYS A 41 20.749 0.287 2.940 1.00 0.00 H new ATOM 0 HA LYS A 41 19.277 2.648 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.367 1.322 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.397 0.395 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.622 -1.202 4.915 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.947 -0.060 5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.025 0.837 7.170 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.667 -0.265 7.060 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.438 -1.454 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.900 -0.899 8.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.282 -3.212 8.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.888 -2.251 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.409 -2.789 6.685 1.00 0.00 H new ATOM 661 N SER A 42 21.876 2.086 5.334 1.00 0.00 N ATOM 662 CA SER A 42 22.753 2.679 6.328 1.00 0.00 C ATOM 663 C SER A 42 23.270 4.020 5.824 1.00 0.00 C ATOM 664 O SER A 42 23.349 4.990 6.578 1.00 0.00 O ATOM 665 CB SER A 42 23.922 1.744 6.604 1.00 0.00 C ATOM 666 OG SER A 42 23.450 0.581 7.272 1.00 0.00 O ATOM 0 H SER A 42 22.226 1.220 4.923 1.00 0.00 H new ATOM 0 HA SER A 42 22.196 2.836 7.251 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.409 1.467 5.669 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.670 2.249 7.215 1.00 0.00 H new ATOM 0 HG SER A 42 24.202 -0.023 7.449 1.00 0.00 H new ATOM 672 N ALA A 43 23.603 4.071 4.539 1.00 0.00 N ATOM 673 CA ALA A 43 24.090 5.305 3.934 1.00 0.00 C ATOM 674 C ALA A 43 22.954 6.316 3.827 1.00 0.00 C ATOM 675 O ALA A 43 23.139 7.503 4.081 1.00 0.00 O ATOM 676 CB ALA A 43 24.664 5.021 2.546 1.00 0.00 C ATOM 0 H ALA A 43 23.545 3.278 3.900 1.00 0.00 H new ATOM 0 HA ALA A 43 24.878 5.718 4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.024 5.950 2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.490 4.315 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.887 4.595 1.911 1.00 0.00 H new ATOM 682 N THR A 44 21.777 5.826 3.459 1.00 0.00 N ATOM 683 CA THR A 44 20.600 6.667 3.329 1.00 0.00 C ATOM 684 C THR A 44 20.206 7.276 4.673 1.00 0.00 C ATOM 685 O THR A 44 19.860 8.453 4.753 1.00 0.00 O ATOM 686 CB THR A 44 19.455 5.819 2.760 1.00 0.00 C ATOM 687 OG1 THR A 44 19.584 5.733 1.348 1.00 0.00 O ATOM 688 CG2 THR A 44 18.096 6.406 3.135 1.00 0.00 C ATOM 0 H THR A 44 21.615 4.842 3.244 1.00 0.00 H new ATOM 0 HA THR A 44 20.819 7.494 2.654 1.00 0.00 H new ATOM 0 HB THR A 44 19.515 4.819 3.191 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.853 5.190 0.985 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.304 5.784 2.718 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.000 6.437 4.220 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.013 7.416 2.734 1.00 0.00 H new ATOM 696 N LYS A 45 20.253 6.463 5.716 1.00 0.00 N ATOM 697 CA LYS A 45 19.885 6.922 7.046 1.00 0.00 C ATOM 698 C LYS A 45 20.683 8.165 7.405 1.00 0.00 C ATOM 699 O LYS A 45 20.221 9.013 8.160 1.00 0.00 O ATOM 700 CB LYS A 45 20.155 5.815 8.071 1.00 0.00 C ATOM 701 CG LYS A 45 20.008 6.360 9.519 1.00 0.00 C ATOM 702 CD LYS A 45 21.392 6.641 10.133 1.00 0.00 C ATOM 703 CE LYS A 45 21.978 5.351 10.717 1.00 0.00 C ATOM 704 NZ LYS A 45 21.342 5.072 12.035 1.00 0.00 N ATOM 0 H LYS A 45 20.541 5.486 5.668 1.00 0.00 H new ATOM 0 HA LYS A 45 18.823 7.167 7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.459 4.990 7.915 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.159 5.416 7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.415 7.274 9.511 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.471 5.637 10.133 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.062 7.043 9.372 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.306 7.397 10.913 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.806 4.519 10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.057 5.449 10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 21.882 4.335 12.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 21.334 5.940 12.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 20.366 4.746 11.887 1.00 0.00 H new ATOM 718 N SER A 46 21.883 8.265 6.864 1.00 0.00 N ATOM 719 CA SER A 46 22.733 9.410 7.141 1.00 0.00 C ATOM 720 C SER A 46 22.273 10.645 6.354 1.00 0.00 C ATOM 721 O SER A 46 22.460 11.777 6.801 1.00 0.00 O ATOM 722 CB SER A 46 24.178 9.064 6.796 1.00 0.00 C ATOM 723 OG SER A 46 24.776 8.400 7.902 1.00 0.00 O ATOM 0 H SER A 46 22.290 7.573 6.235 1.00 0.00 H new ATOM 0 HA SER A 46 22.662 9.650 8.202 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.211 8.427 5.912 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.734 9.970 6.556 1.00 0.00 H new ATOM 0 HG SER A 46 25.704 8.174 7.685 1.00 0.00 H new