USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 253 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 84 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.28) USER MOD Single : A 90 LYS NZ :NH3+ -111:sc= 0.0363 (180deg=0) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 92 SER OG : rot 76:sc= 0.0147 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 ASN : amide:sc= -0.0235 X(o=-0.024,f=-0.29) USER MOD Single : A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 121 CYS SG : rot 180:sc= 0 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD Single : A 127 SER OG : rot -34:sc= 0.058 USER MOD Single : A 129 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.708 -13.021 -6.103 1.00 0.00 N ATOM 185 CA GLU A 82 16.376 -11.795 -5.684 1.00 0.00 C ATOM 186 C GLU A 82 15.357 -10.683 -5.475 1.00 0.00 C ATOM 187 O GLU A 82 15.426 -9.947 -4.489 1.00 0.00 O ATOM 188 CB GLU A 82 17.387 -11.366 -6.753 1.00 0.00 C ATOM 189 CG GLU A 82 18.565 -12.341 -6.768 1.00 0.00 C ATOM 190 CD GLU A 82 19.532 -11.973 -7.890 1.00 0.00 C ATOM 191 OE1 GLU A 82 19.172 -11.144 -8.708 1.00 0.00 O ATOM 192 OE2 GLU A 82 20.621 -12.524 -7.911 1.00 0.00 O ATOM 0 HA GLU A 82 16.895 -11.983 -4.744 1.00 0.00 H new ATOM 0 HB2 GLU A 82 16.908 -11.344 -7.732 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.741 -10.356 -6.548 1.00 0.00 H new ATOM 0 HG2 GLU A 82 19.081 -12.315 -5.808 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.203 -13.360 -6.908 1.00 0.00 H new ATOM 199 N GLU A 83 14.406 -10.573 -6.396 1.00 0.00 N ATOM 200 CA GLU A 83 13.371 -9.554 -6.286 1.00 0.00 C ATOM 201 C GLU A 83 12.460 -9.832 -5.092 1.00 0.00 C ATOM 202 O GLU A 83 12.088 -8.916 -4.362 1.00 0.00 O ATOM 203 CB GLU A 83 12.542 -9.504 -7.573 1.00 0.00 C ATOM 204 CG GLU A 83 11.504 -8.383 -7.475 1.00 0.00 C ATOM 205 CD GLU A 83 10.737 -8.267 -8.788 1.00 0.00 C ATOM 206 OE1 GLU A 83 10.942 -9.110 -9.646 1.00 0.00 O ATOM 207 OE2 GLU A 83 9.960 -7.335 -8.919 1.00 0.00 O ATOM 0 H GLU A 83 14.331 -11.171 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 83 13.856 -8.590 -6.134 1.00 0.00 H new ATOM 0 HB2 GLU A 83 13.194 -9.335 -8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 83 12.044 -10.460 -7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 83 10.813 -8.587 -6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 83 11.997 -7.438 -7.248 1.00 0.00 H new ATOM 214 N GLN A 84 12.101 -11.099 -4.903 1.00 0.00 N ATOM 215 CA GLN A 84 11.234 -11.474 -3.806 1.00 0.00 C ATOM 216 C GLN A 84 11.906 -11.185 -2.469 1.00 0.00 C ATOM 217 O GLN A 84 11.264 -10.721 -1.527 1.00 0.00 O ATOM 218 CB GLN A 84 10.905 -12.961 -3.914 1.00 0.00 C ATOM 219 CG GLN A 84 9.867 -13.339 -2.863 1.00 0.00 C ATOM 220 CD GLN A 84 8.553 -12.603 -3.117 1.00 0.00 C ATOM 221 OE1 GLN A 84 7.982 -12.708 -4.202 1.00 0.00 O ATOM 222 NE2 GLN A 84 8.039 -11.858 -2.176 1.00 0.00 N ATOM 0 H GLN A 84 12.399 -11.874 -5.495 1.00 0.00 H new ATOM 0 HA GLN A 84 10.316 -10.889 -3.860 1.00 0.00 H new ATOM 0 HB2 GLN A 84 10.526 -13.187 -4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.809 -13.554 -3.775 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.697 -14.415 -2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.242 -13.094 -1.869 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.514 -11.772 -1.277 1.00 0.00 H new ATOM 0 HE22 GLN A 84 7.163 -11.362 -2.340 1.00 0.00 H new ATOM 231 N PHE A 85 13.198 -11.465 -2.392 1.00 0.00 N ATOM 232 CA PHE A 85 13.939 -11.237 -1.160 1.00 0.00 C ATOM 233 C PHE A 85 13.916 -9.755 -0.798 1.00 0.00 C ATOM 234 O PHE A 85 13.662 -9.391 0.349 1.00 0.00 O ATOM 235 CB PHE A 85 15.383 -11.712 -1.325 1.00 0.00 C ATOM 236 CG PHE A 85 16.119 -11.546 -0.017 1.00 0.00 C ATOM 237 CD1 PHE A 85 15.799 -12.374 1.067 1.00 0.00 C ATOM 238 CD2 PHE A 85 17.124 -10.578 0.117 1.00 0.00 C ATOM 239 CE1 PHE A 85 16.477 -12.233 2.283 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.804 -10.438 1.335 1.00 0.00 C ATOM 241 CZ PHE A 85 17.481 -11.267 2.416 1.00 0.00 C ATOM 0 H PHE A 85 13.751 -11.847 -3.159 1.00 0.00 H new ATOM 0 HA PHE A 85 13.468 -11.802 -0.356 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.400 -12.757 -1.634 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.878 -11.139 -2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.027 -13.123 0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.374 -9.940 -0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 85 16.226 -12.869 3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.577 -9.691 1.439 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.007 -11.161 3.353 1.00 0.00 H new ATOM 251 N ALA A 86 14.177 -8.904 -1.783 1.00 0.00 N ATOM 252 CA ALA A 86 14.181 -7.465 -1.554 1.00 0.00 C ATOM 253 C ALA A 86 12.813 -6.997 -1.072 1.00 0.00 C ATOM 254 O ALA A 86 12.709 -6.136 -0.191 1.00 0.00 O ATOM 255 CB ALA A 86 14.545 -6.732 -2.844 1.00 0.00 C ATOM 0 H ALA A 86 14.387 -9.183 -2.741 1.00 0.00 H new ATOM 0 HA ALA A 86 14.922 -7.240 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.546 -5.657 -2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.536 -7.045 -3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.814 -6.970 -3.616 1.00 0.00 H new ATOM 261 N LEU A 87 11.767 -7.568 -1.656 1.00 0.00 N ATOM 262 CA LEU A 87 10.406 -7.207 -1.286 1.00 0.00 C ATOM 263 C LEU A 87 10.165 -7.535 0.183 1.00 0.00 C ATOM 264 O LEU A 87 9.431 -6.846 0.874 1.00 0.00 O ATOM 265 CB LEU A 87 9.395 -7.960 -2.159 1.00 0.00 C ATOM 266 CG LEU A 87 7.989 -7.352 -1.988 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.832 -6.101 -2.867 1.00 0.00 C ATOM 268 CD2 LEU A 87 6.930 -8.382 -2.398 1.00 0.00 C ATOM 0 H LEU A 87 11.835 -8.279 -2.384 1.00 0.00 H new ATOM 0 HA LEU A 87 10.274 -6.136 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.697 -7.908 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 87 9.379 -9.014 -1.883 1.00 0.00 H new ATOM 0 HG LEU A 87 7.858 -7.074 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.833 -5.685 -2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 87 8.576 -5.358 -2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 87 7.975 -6.371 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 87 5.936 -7.950 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.079 -8.662 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.021 -9.267 -1.769 1.00 0.00 H new ATOM 280 N ALA A 88 10.773 -8.605 0.653 1.00 0.00 N ATOM 281 CA ALA A 88 10.615 -8.991 2.044 1.00 0.00 C ATOM 282 C ALA A 88 11.296 -7.979 2.970 1.00 0.00 C ATOM 283 O ALA A 88 10.815 -7.711 4.074 1.00 0.00 O ATOM 284 CB ALA A 88 11.202 -10.381 2.272 1.00 0.00 C ATOM 0 H ALA A 88 11.374 -9.217 0.102 1.00 0.00 H new ATOM 0 HA ALA A 88 9.550 -9.009 2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 88 11.078 -10.661 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.685 -11.103 1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.263 -10.374 2.021 1.00 0.00 H new ATOM 290 N LEU A 89 12.441 -7.454 2.529 1.00 0.00 N ATOM 291 CA LEU A 89 13.206 -6.510 3.346 1.00 0.00 C ATOM 292 C LEU A 89 12.420 -5.228 3.614 1.00 0.00 C ATOM 293 O LEU A 89 12.364 -4.744 4.751 1.00 0.00 O ATOM 294 CB LEU A 89 14.500 -6.141 2.610 1.00 0.00 C ATOM 295 CG LEU A 89 15.397 -7.379 2.454 1.00 0.00 C ATOM 296 CD1 LEU A 89 16.636 -7.016 1.621 1.00 0.00 C ATOM 297 CD2 LEU A 89 15.822 -7.909 3.838 1.00 0.00 C ATOM 0 H LEU A 89 12.855 -7.663 1.621 1.00 0.00 H new ATOM 0 HA LEU A 89 13.420 -6.991 4.300 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.263 -5.729 1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 89 15.032 -5.366 3.162 1.00 0.00 H new ATOM 0 HG LEU A 89 14.838 -8.162 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 89 17.271 -7.895 1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.323 -6.669 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 89 17.194 -6.226 2.124 1.00 0.00 H new ATOM 0 HD21 LEU A 89 16.457 -8.786 3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 89 16.374 -7.134 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.936 -8.182 4.411 1.00 0.00 H new ATOM 309 N LYS A 90 11.804 -4.687 2.572 1.00 0.00 N ATOM 310 CA LYS A 90 11.027 -3.467 2.729 1.00 0.00 C ATOM 311 C LYS A 90 9.747 -3.753 3.506 1.00 0.00 C ATOM 312 O LYS A 90 9.230 -2.885 4.212 1.00 0.00 O ATOM 313 CB LYS A 90 10.701 -2.876 1.347 1.00 0.00 C ATOM 314 CG LYS A 90 9.655 -3.748 0.616 1.00 0.00 C ATOM 315 CD LYS A 90 8.250 -3.145 0.739 1.00 0.00 C ATOM 316 CE LYS A 90 7.210 -4.164 0.270 1.00 0.00 C ATOM 317 NZ LYS A 90 5.851 -3.636 0.560 1.00 0.00 N ATOM 0 H LYS A 90 11.826 -5.066 1.625 1.00 0.00 H new ATOM 0 HA LYS A 90 11.613 -2.740 3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 90 10.321 -1.861 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 90 11.610 -2.811 0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 90 9.924 -3.839 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 90 9.660 -4.755 1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 90 8.055 -2.861 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 90 8.180 -2.237 0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 90 7.321 -4.351 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 90 7.360 -5.117 0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 5.412 -4.203 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 5.922 -2.645 0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 5.267 -3.690 -0.299 1.00 0.00 H new ATOM 331 N MET A 91 9.233 -4.971 3.368 1.00 0.00 N ATOM 332 CA MET A 91 8.003 -5.344 4.056 1.00 0.00 C ATOM 333 C MET A 91 8.208 -5.298 5.563 1.00 0.00 C ATOM 334 O MET A 91 7.359 -4.796 6.299 1.00 0.00 O ATOM 335 CB MET A 91 7.581 -6.756 3.633 1.00 0.00 C ATOM 336 CG MET A 91 6.172 -7.051 4.154 1.00 0.00 C ATOM 337 SD MET A 91 4.974 -6.041 3.247 1.00 0.00 S ATOM 338 CE MET A 91 3.559 -6.322 4.338 1.00 0.00 C ATOM 0 H MET A 91 9.643 -5.708 2.794 1.00 0.00 H new ATOM 0 HA MET A 91 7.219 -4.636 3.786 1.00 0.00 H new ATOM 0 HB2 MET A 91 7.603 -6.842 2.547 1.00 0.00 H new ATOM 0 HB3 MET A 91 8.285 -7.489 4.026 1.00 0.00 H new ATOM 0 HG2 MET A 91 5.940 -8.109 4.030 1.00 0.00 H new ATOM 0 HG3 MET A 91 6.114 -6.834 5.221 1.00 0.00 H new ATOM 0 HE1 MET A 91 2.693 -5.780 3.958 1.00 0.00 H new ATOM 0 HE2 MET A 91 3.333 -7.388 4.373 1.00 0.00 H new ATOM 0 HE3 MET A 91 3.797 -5.968 5.341 1.00 0.00 H new ATOM 348 N SER A 92 9.343 -5.812 6.018 1.00 0.00 N ATOM 349 CA SER A 92 9.652 -5.811 7.440 1.00 0.00 C ATOM 350 C SER A 92 9.824 -4.385 7.951 1.00 0.00 C ATOM 351 O SER A 92 9.362 -4.045 9.047 1.00 0.00 O ATOM 352 CB SER A 92 10.932 -6.604 7.696 1.00 0.00 C ATOM 353 OG SER A 92 10.714 -7.968 7.360 1.00 0.00 O ATOM 0 H SER A 92 10.060 -6.232 5.427 1.00 0.00 H new ATOM 0 HA SER A 92 8.823 -6.277 7.972 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.750 -6.197 7.102 1.00 0.00 H new ATOM 0 HB3 SER A 92 11.224 -6.517 8.743 1.00 0.00 H new ATOM 0 HG SER A 92 10.713 -8.069 6.385 1.00 0.00 H new ATOM 359 N GLU A 93 10.497 -3.554 7.152 1.00 0.00 N ATOM 360 CA GLU A 93 10.725 -2.167 7.540 1.00 0.00 C ATOM 361 C GLU A 93 9.405 -1.409 7.640 1.00 0.00 C ATOM 362 O GLU A 93 9.204 -0.611 8.554 1.00 0.00 O ATOM 363 CB GLU A 93 11.630 -1.483 6.512 1.00 0.00 C ATOM 364 CG GLU A 93 13.049 -2.043 6.622 1.00 0.00 C ATOM 365 CD GLU A 93 13.908 -1.515 5.476 1.00 0.00 C ATOM 366 OE1 GLU A 93 13.347 -0.943 4.556 1.00 0.00 O ATOM 367 OE2 GLU A 93 15.113 -1.688 5.539 1.00 0.00 O ATOM 0 H GLU A 93 10.887 -3.815 6.246 1.00 0.00 H new ATOM 0 HA GLU A 93 11.208 -2.159 8.517 1.00 0.00 H new ATOM 0 HB2 GLU A 93 11.242 -1.645 5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.639 -0.406 6.681 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.488 -1.758 7.578 1.00 0.00 H new ATOM 0 HG3 GLU A 93 13.022 -3.132 6.596 1.00 0.00 H new ATOM 573 N GLU A 107 22.866 -9.337 5.639 1.00 0.00 N ATOM 574 CA GLU A 107 22.380 -10.297 4.657 1.00 0.00 C ATOM 575 C GLU A 107 22.386 -9.692 3.258 1.00 0.00 C ATOM 576 O GLU A 107 22.716 -10.365 2.282 1.00 0.00 O ATOM 577 CB GLU A 107 20.963 -10.744 5.015 1.00 0.00 C ATOM 578 CG GLU A 107 21.006 -11.608 6.277 1.00 0.00 C ATOM 579 CD GLU A 107 19.590 -11.972 6.706 1.00 0.00 C ATOM 580 OE1 GLU A 107 18.660 -11.459 6.106 1.00 0.00 O ATOM 581 OE2 GLU A 107 19.456 -12.757 7.630 1.00 0.00 O ATOM 0 HA GLU A 107 23.046 -11.160 4.668 1.00 0.00 H new ATOM 0 HB2 GLU A 107 20.326 -9.875 5.178 1.00 0.00 H new ATOM 0 HB3 GLU A 107 20.528 -11.308 4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 107 21.582 -12.514 6.088 1.00 0.00 H new ATOM 0 HG3 GLU A 107 21.511 -11.070 7.079 1.00 0.00 H new ATOM 588 N GLU A 108 22.008 -8.422 3.166 1.00 0.00 N ATOM 589 CA GLU A 108 21.965 -7.747 1.877 1.00 0.00 C ATOM 590 C GLU A 108 23.362 -7.670 1.270 1.00 0.00 C ATOM 591 O GLU A 108 23.547 -7.918 0.079 1.00 0.00 O ATOM 592 CB GLU A 108 21.391 -6.334 2.052 1.00 0.00 C ATOM 593 CG GLU A 108 21.306 -5.623 0.696 1.00 0.00 C ATOM 594 CD GLU A 108 20.359 -6.377 -0.232 1.00 0.00 C ATOM 595 OE1 GLU A 108 19.522 -7.106 0.276 1.00 0.00 O ATOM 596 OE2 GLU A 108 20.485 -6.217 -1.435 1.00 0.00 O ATOM 0 H GLU A 108 21.730 -7.845 3.960 1.00 0.00 H new ATOM 0 HA GLU A 108 21.324 -8.315 1.203 1.00 0.00 H new ATOM 0 HB2 GLU A 108 20.401 -6.390 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 108 22.020 -5.760 2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 108 20.955 -4.600 0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 108 22.297 -5.562 0.246 1.00 0.00 H new ATOM 603 N LEU A 109 24.341 -7.327 2.097 1.00 0.00 N ATOM 604 CA LEU A 109 25.716 -7.222 1.627 1.00 0.00 C ATOM 605 C LEU A 109 26.228 -8.580 1.169 1.00 0.00 C ATOM 606 O LEU A 109 26.929 -8.685 0.163 1.00 0.00 O ATOM 607 CB LEU A 109 26.603 -6.688 2.754 1.00 0.00 C ATOM 608 CG LEU A 109 26.269 -5.212 3.025 1.00 0.00 C ATOM 609 CD1 LEU A 109 26.911 -4.790 4.349 1.00 0.00 C ATOM 610 CD2 LEU A 109 26.807 -4.313 1.891 1.00 0.00 C ATOM 0 H LEU A 109 24.211 -7.119 3.087 1.00 0.00 H new ATOM 0 HA LEU A 109 25.747 -6.535 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 109 26.451 -7.277 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 109 27.653 -6.788 2.481 1.00 0.00 H new ATOM 0 HG LEU A 109 25.186 -5.100 3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 109 26.679 -3.744 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 109 26.520 -5.409 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 109 27.992 -4.916 4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 109 26.560 -3.273 2.103 1.00 0.00 H new ATOM 0 HD22 LEU A 109 27.889 -4.422 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 109 26.352 -4.609 0.946 1.00 0.00 H new ATOM 622 N LEU A 110 25.869 -9.619 1.909 1.00 0.00 N ATOM 623 CA LEU A 110 26.299 -10.962 1.563 1.00 0.00 C ATOM 624 C LEU A 110 25.746 -11.365 0.201 1.00 0.00 C ATOM 625 O LEU A 110 26.456 -11.946 -0.619 1.00 0.00 O ATOM 626 CB LEU A 110 25.825 -11.958 2.629 1.00 0.00 C ATOM 627 CG LEU A 110 26.289 -13.379 2.272 1.00 0.00 C ATOM 628 CD1 LEU A 110 27.829 -13.432 2.200 1.00 0.00 C ATOM 629 CD2 LEU A 110 25.781 -14.355 3.340 1.00 0.00 C ATOM 0 H LEU A 110 25.287 -9.558 2.744 1.00 0.00 H new ATOM 0 HA LEU A 110 27.388 -10.975 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 110 26.220 -11.673 3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 110 24.738 -11.931 2.705 1.00 0.00 H new ATOM 0 HG LEU A 110 25.886 -13.659 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 110 28.147 -14.443 1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 110 28.182 -12.739 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 110 28.248 -13.152 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 110 26.106 -15.366 3.093 1.00 0.00 H new ATOM 0 HD22 LEU A 110 26.183 -14.071 4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 110 24.692 -14.323 3.374 1.00 0.00 H new ATOM 641 N ARG A 111 24.473 -11.064 -0.028 1.00 0.00 N ATOM 642 CA ARG A 111 23.835 -11.417 -1.290 1.00 0.00 C ATOM 643 C ARG A 111 24.556 -10.751 -2.455 1.00 0.00 C ATOM 644 O ARG A 111 24.811 -11.380 -3.482 1.00 0.00 O ATOM 645 CB ARG A 111 22.370 -10.977 -1.270 1.00 0.00 C ATOM 646 CG ARG A 111 21.682 -11.412 -2.566 1.00 0.00 C ATOM 647 CD ARG A 111 20.206 -11.017 -2.519 1.00 0.00 C ATOM 648 NE ARG A 111 19.523 -11.748 -1.458 1.00 0.00 N ATOM 649 CZ ARG A 111 19.100 -12.994 -1.646 1.00 0.00 C ATOM 650 NH1 ARG A 111 19.296 -13.582 -2.794 1.00 0.00 N ATOM 651 NH2 ARG A 111 18.490 -13.628 -0.685 1.00 0.00 N ATOM 0 H ARG A 111 23.868 -10.581 0.636 1.00 0.00 H new ATOM 0 HA ARG A 111 23.887 -12.498 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 111 21.861 -11.415 -0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 111 22.307 -9.894 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 111 22.167 -10.944 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 111 21.777 -12.490 -2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 111 20.114 -9.944 -2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 111 19.734 -11.229 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 111 19.367 -11.296 -0.557 1.00 0.00 H new ATOM 0 HH11 ARG A 111 19.773 -13.086 -3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 111 18.972 -14.538 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 111 18.337 -13.168 0.212 1.00 0.00 H new ATOM 0 HH22 ARG A 111 18.166 -14.584 -0.830 1.00 0.00 H new ATOM 665 N LYS A 112 24.888 -9.477 -2.287 1.00 0.00 N ATOM 666 CA LYS A 112 25.586 -8.741 -3.330 1.00 0.00 C ATOM 667 C LYS A 112 26.953 -9.358 -3.601 1.00 0.00 C ATOM 668 O LYS A 112 27.397 -9.426 -4.747 1.00 0.00 O ATOM 669 CB LYS A 112 25.751 -7.276 -2.927 1.00 0.00 C ATOM 670 CG LYS A 112 24.386 -6.583 -2.955 1.00 0.00 C ATOM 671 CD LYS A 112 24.554 -5.110 -2.576 1.00 0.00 C ATOM 672 CE LYS A 112 23.197 -4.409 -2.636 1.00 0.00 C ATOM 673 NZ LYS A 112 23.362 -2.976 -2.264 1.00 0.00 N ATOM 0 H LYS A 112 24.687 -8.937 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 112 24.990 -8.795 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 112 26.185 -7.209 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 112 26.439 -6.775 -3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 112 23.944 -6.666 -3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 112 23.703 -7.073 -2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 112 24.974 -5.027 -1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 112 25.255 -4.626 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 112 22.778 -4.490 -3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 112 22.495 -4.894 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 22.439 -2.498 -2.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 23.744 -2.910 -1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 24.018 -2.518 -2.928 1.00 0.00 H new ATOM 687 N ALA A 113 27.621 -9.796 -2.540 1.00 0.00 N ATOM 688 CA ALA A 113 28.941 -10.396 -2.679 1.00 0.00 C ATOM 689 C ALA A 113 28.873 -11.648 -3.551 1.00 0.00 C ATOM 690 O ALA A 113 29.743 -11.877 -4.393 1.00 0.00 O ATOM 691 CB ALA A 113 29.488 -10.767 -1.299 1.00 0.00 C ATOM 0 H ALA A 113 27.273 -9.747 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 113 29.602 -9.671 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 113 30.476 -11.216 -1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 113 29.562 -9.870 -0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 113 28.816 -11.480 -0.821 1.00 0.00 H new ATOM 697 N ILE A 114 27.835 -12.450 -3.351 1.00 0.00 N ATOM 698 CA ILE A 114 27.666 -13.671 -4.134 1.00 0.00 C ATOM 699 C ILE A 114 27.451 -13.338 -5.605 1.00 0.00 C ATOM 700 O ILE A 114 28.018 -13.981 -6.489 1.00 0.00 O ATOM 701 CB ILE A 114 26.473 -14.474 -3.602 1.00 0.00 C ATOM 702 CG1 ILE A 114 26.752 -14.932 -2.159 1.00 0.00 C ATOM 703 CG2 ILE A 114 26.220 -15.690 -4.498 1.00 0.00 C ATOM 704 CD1 ILE A 114 28.002 -15.830 -2.077 1.00 0.00 C ATOM 0 H ILE A 114 27.103 -12.281 -2.661 1.00 0.00 H new ATOM 0 HA ILE A 114 28.572 -14.270 -4.041 1.00 0.00 H new ATOM 0 HB ILE A 114 25.586 -13.840 -3.608 1.00 0.00 H new ATOM 0 HG12 ILE A 114 26.888 -14.059 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 114 25.888 -15.475 -1.776 1.00 0.00 H new ATOM 0 HG21 ILE A 114 25.371 -16.255 -4.113 1.00 0.00 H new ATOM 0 HG22 ILE A 114 26.004 -15.356 -5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 114 27.105 -16.326 -4.507 1.00 0.00 H new ATOM 0 HD11 ILE A 114 28.165 -16.132 -1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 114 27.855 -16.716 -2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 114 28.871 -15.278 -2.435 1.00 0.00 H new ATOM 716 N ALA A 115 26.625 -12.330 -5.865 1.00 0.00 N ATOM 717 CA ALA A 115 26.345 -11.927 -7.236 1.00 0.00 C ATOM 718 C ALA A 115 27.628 -11.475 -7.932 1.00 0.00 C ATOM 719 O ALA A 115 27.860 -11.800 -9.097 1.00 0.00 O ATOM 720 CB ALA A 115 25.327 -10.788 -7.243 1.00 0.00 C ATOM 0 H ALA A 115 26.143 -11.783 -5.152 1.00 0.00 H new ATOM 0 HA ALA A 115 25.936 -12.782 -7.774 1.00 0.00 H new ATOM 0 HB1 ALA A 115 25.121 -10.490 -8.271 1.00 0.00 H new ATOM 0 HB2 ALA A 115 24.404 -11.122 -6.770 1.00 0.00 H new ATOM 0 HB3 ALA A 115 25.729 -9.937 -6.693 1.00 0.00 H new ATOM 726 N GLU A 116 28.458 -10.731 -7.212 1.00 0.00 N ATOM 727 CA GLU A 116 29.715 -10.249 -7.773 1.00 0.00 C ATOM 728 C GLU A 116 30.641 -11.416 -8.097 1.00 0.00 C ATOM 729 O GLU A 116 31.326 -11.414 -9.119 1.00 0.00 O ATOM 730 CB GLU A 116 30.399 -9.309 -6.780 1.00 0.00 C ATOM 731 CG GLU A 116 29.585 -8.021 -6.650 1.00 0.00 C ATOM 732 CD GLU A 116 29.699 -7.198 -7.928 1.00 0.00 C ATOM 733 OE1 GLU A 116 30.597 -7.472 -8.707 1.00 0.00 O ATOM 734 OE2 GLU A 116 28.890 -6.302 -8.108 1.00 0.00 O ATOM 0 H GLU A 116 28.286 -10.450 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 116 29.499 -9.709 -8.695 1.00 0.00 H new ATOM 0 HB2 GLU A 116 30.490 -9.794 -5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 116 31.410 -9.080 -7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 116 28.540 -8.260 -6.454 1.00 0.00 H new ATOM 0 HG3 GLU A 116 29.943 -7.439 -5.801 1.00 0.00 H new ATOM 741 N SER A 117 30.657 -12.413 -7.221 1.00 0.00 N ATOM 742 CA SER A 117 31.506 -13.583 -7.423 1.00 0.00 C ATOM 743 C SER A 117 31.121 -14.304 -8.710 1.00 0.00 C ATOM 744 O SER A 117 31.984 -14.754 -9.465 1.00 0.00 O ATOM 745 CB SER A 117 31.365 -14.539 -6.239 1.00 0.00 C ATOM 746 OG SER A 117 32.201 -15.670 -6.446 1.00 0.00 O ATOM 0 H SER A 117 30.096 -12.437 -6.369 1.00 0.00 H new ATOM 0 HA SER A 117 32.541 -13.251 -7.500 1.00 0.00 H new ATOM 0 HB2 SER A 117 31.641 -14.033 -5.314 1.00 0.00 H new ATOM 0 HB3 SER A 117 30.327 -14.854 -6.133 1.00 0.00 H new ATOM 0 HG SER A 117 32.114 -16.284 -5.687 1.00 0.00 H new ATOM 771 N ASN A 119 29.715 -12.984 -11.304 1.00 0.00 N ATOM 772 CA ASN A 119 30.071 -12.128 -12.435 1.00 0.00 C ATOM 773 C ASN A 119 31.556 -11.774 -12.391 1.00 0.00 C ATOM 774 O ASN A 119 32.059 -11.053 -13.252 1.00 0.00 O ATOM 775 CB ASN A 119 29.234 -10.849 -12.394 1.00 0.00 C ATOM 776 CG ASN A 119 27.751 -11.198 -12.465 1.00 0.00 C ATOM 777 OD1 ASN A 119 26.994 -10.885 -11.546 1.00 0.00 O ATOM 778 ND2 ASN A 119 27.285 -11.832 -13.508 1.00 0.00 N ATOM 0 HA ASN A 119 29.868 -12.667 -13.360 1.00 0.00 H new ATOM 0 HB2 ASN A 119 29.443 -10.296 -11.478 1.00 0.00 H new ATOM 0 HB3 ASN A 119 29.504 -10.200 -13.227 1.00 0.00 H new ATOM 0 HD21 ASN A 119 26.294 -12.068 -13.561 1.00 0.00 H new ATOM 0 HD22 ASN A 119 27.912 -12.091 -14.269 1.00 0.00 H new ATOM 785 N SER A 120 32.253 -12.291 -11.382 1.00 0.00 N ATOM 786 CA SER A 120 33.684 -12.033 -11.234 1.00 0.00 C ATOM 787 C SER A 120 34.489 -12.869 -12.225 1.00 0.00 C ATOM 788 O SER A 120 34.104 -13.987 -12.567 1.00 0.00 O ATOM 789 CB SER A 120 34.137 -12.343 -9.809 1.00 0.00 C ATOM 790 OG SER A 120 35.548 -12.190 -9.722 1.00 0.00 O ATOM 0 H SER A 120 31.853 -12.888 -10.658 1.00 0.00 H new ATOM 0 HA SER A 120 33.860 -10.978 -11.442 1.00 0.00 H new ATOM 0 HB2 SER A 120 33.643 -11.674 -9.104 1.00 0.00 H new ATOM 0 HB3 SER A 120 33.852 -13.359 -9.537 1.00 0.00 H new ATOM 0 HG SER A 120 35.843 -12.387 -8.808 1.00 0.00 H new ATOM 796 N CYS A 121 35.610 -12.316 -12.682 1.00 0.00 N ATOM 797 CA CYS A 121 36.464 -13.015 -13.636 1.00 0.00 C ATOM 798 C CYS A 121 37.259 -14.107 -12.942 1.00 0.00 C ATOM 799 O CYS A 121 37.346 -14.144 -11.715 1.00 0.00 O ATOM 800 CB CYS A 121 37.428 -12.036 -14.302 1.00 0.00 C ATOM 801 SG CYS A 121 36.491 -10.885 -15.335 1.00 0.00 S ATOM 0 H CYS A 121 35.946 -11.392 -12.409 1.00 0.00 H new ATOM 0 HA CYS A 121 35.824 -13.466 -14.394 1.00 0.00 H new ATOM 0 HB2 CYS A 121 37.990 -11.489 -13.545 1.00 0.00 H new ATOM 0 HB3 CYS A 121 38.154 -12.578 -14.908 1.00 0.00 H new ATOM 0 HG CYS A 121 37.308 -10.048 -15.903 1.00 0.00 H new ATOM 807 N ARG A 122 37.825 -15.008 -13.731 1.00 0.00 N ATOM 808 CA ARG A 122 38.589 -16.108 -13.166 1.00 0.00 C ATOM 809 C ARG A 122 39.876 -15.602 -12.503 1.00 0.00 C ATOM 810 O ARG A 122 40.433 -14.590 -12.928 1.00 0.00 O ATOM 811 CB ARG A 122 38.944 -17.124 -14.247 1.00 0.00 C ATOM 812 CG ARG A 122 37.666 -17.786 -14.754 1.00 0.00 C ATOM 813 CD ARG A 122 38.009 -18.757 -15.884 1.00 0.00 C ATOM 814 NE ARG A 122 36.798 -19.408 -16.365 1.00 0.00 N ATOM 815 CZ ARG A 122 35.991 -18.801 -17.230 1.00 0.00 C ATOM 816 NH1 ARG A 122 36.277 -17.602 -17.657 1.00 0.00 N ATOM 817 NH2 ARG A 122 34.911 -19.402 -17.648 1.00 0.00 N ATOM 0 H ARG A 122 37.771 -15.000 -14.750 1.00 0.00 H new ATOM 0 HA ARG A 122 37.967 -16.587 -12.409 1.00 0.00 H new ATOM 0 HB2 ARG A 122 39.463 -16.631 -15.069 1.00 0.00 H new ATOM 0 HB3 ARG A 122 39.623 -17.877 -13.846 1.00 0.00 H new ATOM 0 HG2 ARG A 122 37.172 -18.318 -13.941 1.00 0.00 H new ATOM 0 HG3 ARG A 122 36.968 -17.028 -15.110 1.00 0.00 H new ATOM 0 HD2 ARG A 122 38.493 -18.221 -16.701 1.00 0.00 H new ATOM 0 HD3 ARG A 122 38.718 -19.505 -15.529 1.00 0.00 H new ATOM 0 HE ARG A 122 36.565 -20.344 -16.033 1.00 0.00 H new ATOM 0 HH11 ARG A 122 37.119 -17.131 -17.327 1.00 0.00 H new ATOM 0 HH12 ARG A 122 35.658 -17.136 -18.321 1.00 0.00 H new ATOM 0 HH21 ARG A 122 34.685 -20.338 -17.311 1.00 0.00 H new ATOM 0 HH22 ARG A 122 34.292 -18.936 -18.312 1.00 0.00 H new ATOM 831 N PRO A 123 40.374 -16.282 -11.483 1.00 0.00 N ATOM 832 CA PRO A 123 41.637 -15.868 -10.785 1.00 0.00 C ATOM 833 C PRO A 123 42.816 -15.728 -11.756 1.00 0.00 C ATOM 834 O PRO A 123 42.915 -16.462 -12.740 1.00 0.00 O ATOM 835 CB PRO A 123 41.900 -17.017 -9.792 1.00 0.00 C ATOM 836 CG PRO A 123 40.566 -17.638 -9.554 1.00 0.00 C ATOM 837 CD PRO A 123 39.801 -17.504 -10.869 1.00 0.00 C ATOM 0 HA PRO A 123 41.534 -14.893 -10.309 1.00 0.00 H new ATOM 0 HB2 PRO A 123 42.604 -17.740 -10.204 1.00 0.00 H new ATOM 0 HB3 PRO A 123 42.333 -16.644 -8.864 1.00 0.00 H new ATOM 0 HG2 PRO A 123 40.668 -18.684 -9.266 1.00 0.00 H new ATOM 0 HG3 PRO A 123 40.040 -17.134 -8.743 1.00 0.00 H new ATOM 0 HD2 PRO A 123 39.943 -18.377 -11.506 1.00 0.00 H new ATOM 0 HD3 PRO A 123 38.729 -17.403 -10.701 1.00 0.00 H new ATOM 845 N SER A 124 43.708 -14.781 -11.468 1.00 0.00 N ATOM 846 CA SER A 124 44.875 -14.556 -12.315 1.00 0.00 C ATOM 847 C SER A 124 45.819 -15.753 -12.257 1.00 0.00 C ATOM 848 O SER A 124 45.930 -16.419 -11.227 1.00 0.00 O ATOM 849 CB SER A 124 45.618 -13.303 -11.853 1.00 0.00 C ATOM 850 OG SER A 124 44.772 -12.172 -12.011 1.00 0.00 O ATOM 0 H SER A 124 43.645 -14.162 -10.660 1.00 0.00 H new ATOM 0 HA SER A 124 44.534 -14.423 -13.342 1.00 0.00 H new ATOM 0 HB2 SER A 124 45.916 -13.406 -10.810 1.00 0.00 H new ATOM 0 HB3 SER A 124 46.531 -13.173 -12.433 1.00 0.00 H new ATOM 0 HG SER A 124 45.244 -11.366 -11.714 1.00 0.00 H new ATOM 856 N ASP A 125 46.497 -16.025 -13.368 1.00 0.00 N ATOM 857 CA ASP A 125 47.428 -17.145 -13.427 1.00 0.00 C ATOM 858 C ASP A 125 48.586 -16.934 -12.458 1.00 0.00 C ATOM 859 O ASP A 125 49.180 -15.857 -12.407 1.00 0.00 O ATOM 860 CB ASP A 125 47.972 -17.293 -14.850 1.00 0.00 C ATOM 861 CG ASP A 125 46.884 -17.835 -15.773 1.00 0.00 C ATOM 862 OD1 ASP A 125 45.884 -18.313 -15.262 1.00 0.00 O ATOM 863 OD2 ASP A 125 47.066 -17.760 -16.976 1.00 0.00 O ATOM 0 H ASP A 125 46.420 -15.490 -14.233 1.00 0.00 H new ATOM 0 HA ASP A 125 46.895 -18.052 -13.143 1.00 0.00 H new ATOM 0 HB2 ASP A 125 48.323 -16.328 -15.216 1.00 0.00 H new ATOM 0 HB3 ASP A 125 48.830 -17.966 -14.852 1.00 0.00 H new ATOM 868 N ALA A 126 48.905 -17.975 -11.693 1.00 0.00 N ATOM 869 CA ALA A 126 50.000 -17.901 -10.733 1.00 0.00 C ATOM 870 C ALA A 126 51.332 -17.705 -11.448 1.00 0.00 C ATOM 871 O ALA A 126 52.219 -17.009 -10.952 1.00 0.00 O ATOM 872 CB ALA A 126 50.051 -19.180 -9.894 1.00 0.00 C ATOM 0 H ALA A 126 48.424 -18.874 -11.719 1.00 0.00 H new ATOM 0 HA ALA A 126 49.824 -17.046 -10.080 1.00 0.00 H new ATOM 0 HB1 ALA A 126 50.872 -19.114 -9.180 1.00 0.00 H new ATOM 0 HB2 ALA A 126 49.111 -19.300 -9.355 1.00 0.00 H new ATOM 0 HB3 ALA A 126 50.206 -20.038 -10.548 1.00 0.00 H new ATOM 878 N SER A 127 51.468 -18.329 -12.614 1.00 0.00 N ATOM 879 CA SER A 127 52.700 -18.223 -13.387 1.00 0.00 C ATOM 880 C SER A 127 52.779 -16.876 -14.095 1.00 0.00 C ATOM 881 O SER A 127 53.854 -16.449 -14.513 1.00 0.00 O ATOM 882 CB SER A 127 52.765 -19.347 -14.422 1.00 0.00 C ATOM 883 OG SER A 127 54.013 -19.284 -15.101 1.00 0.00 O ATOM 0 H SER A 127 50.746 -18.909 -13.042 1.00 0.00 H new ATOM 0 HA SER A 127 53.542 -18.309 -12.701 1.00 0.00 H new ATOM 0 HB2 SER A 127 52.651 -20.315 -13.933 1.00 0.00 H new ATOM 0 HB3 SER A 127 51.945 -19.251 -15.133 1.00 0.00 H new ATOM 0 HG SER A 127 54.293 -18.349 -15.185 1.00 0.00 H new ATOM 889 N ALA A 128 51.633 -16.213 -14.225 1.00 0.00 N ATOM 890 CA ALA A 128 51.576 -14.910 -14.883 1.00 0.00 C ATOM 891 C ALA A 128 51.610 -15.073 -16.402 1.00 0.00 C ATOM 892 O ALA A 128 51.873 -14.118 -17.132 1.00 0.00 O ATOM 893 CB ALA A 128 52.749 -14.029 -14.419 1.00 0.00 C ATOM 0 H ALA A 128 50.734 -16.555 -13.885 1.00 0.00 H new ATOM 0 HA ALA A 128 50.639 -14.425 -14.608 1.00 0.00 H new ATOM 0 HB1 ALA A 128 52.696 -13.061 -14.916 1.00 0.00 H new ATOM 0 HB2 ALA A 128 52.692 -13.886 -13.340 1.00 0.00 H new ATOM 0 HB3 ALA A 128 53.691 -14.515 -14.672 1.00 0.00 H new ATOM 899 N THR A 129 51.346 -16.289 -16.868 1.00 0.00 N ATOM 900 CA THR A 129 51.352 -16.561 -18.300 1.00 0.00 C ATOM 901 C THR A 129 50.096 -16.000 -18.961 1.00 0.00 C ATOM 902 O THR A 129 48.982 -16.229 -18.492 1.00 0.00 O ATOM 903 CB THR A 129 51.428 -18.070 -18.541 1.00 0.00 C ATOM 904 OG1 THR A 129 51.579 -18.317 -19.930 1.00 0.00 O ATOM 905 CG2 THR A 129 50.146 -18.740 -18.037 1.00 0.00 C ATOM 0 H THR A 129 51.127 -17.094 -16.282 1.00 0.00 H new ATOM 0 HA THR A 129 52.224 -16.076 -18.739 1.00 0.00 H new ATOM 0 HB THR A 129 52.282 -18.480 -18.002 1.00 0.00 H new ATOM 0 HG1 THR A 129 51.630 -19.283 -20.087 1.00 0.00 H new ATOM 0 HG21 THR A 129 50.205 -19.814 -18.211 1.00 0.00 H new ATOM 0 HG22 THR A 129 50.032 -18.551 -16.970 1.00 0.00 H new ATOM 0 HG23 THR A 129 49.288 -18.332 -18.572 1.00 0.00 H new