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 Set 1.1: A 127 SER OG : rot -91:sc= 2.31 USER MOD Set 1.2: A 129 THR OG1 : rot 107:sc= 1.2 USER MOD Single : A 84 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 MET CE :methyl 158:sc= -0.0724 (180deg=-0.694) USER MOD Single : A 92 SER OG : rot -32:sc= 0.653 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= -0.0646 K(o=-0.065,f=-1.9!) USER MOD Single : A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 121 CYS SG : rot -57:sc= 0.124 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.474 -12.457 -6.325 1.00 0.00 N ATOM 185 CA GLU A 82 16.023 -11.234 -5.756 1.00 0.00 C ATOM 186 C GLU A 82 14.898 -10.276 -5.389 1.00 0.00 C ATOM 187 O GLU A 82 14.934 -9.636 -4.337 1.00 0.00 O ATOM 188 CB GLU A 82 16.959 -10.569 -6.769 1.00 0.00 C ATOM 189 CG GLU A 82 18.230 -11.413 -6.935 1.00 0.00 C ATOM 190 CD GLU A 82 17.942 -12.636 -7.804 1.00 0.00 C ATOM 191 OE1 GLU A 82 16.901 -12.659 -8.441 1.00 0.00 O ATOM 192 OE2 GLU A 82 18.767 -13.534 -7.817 1.00 0.00 O ATOM 0 HA GLU A 82 16.584 -11.483 -4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 82 16.454 -10.463 -7.729 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.219 -9.565 -6.433 1.00 0.00 H new ATOM 0 HG2 GLU A 82 19.017 -10.812 -7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.595 -11.730 -5.958 1.00 0.00 H new ATOM 199 N GLU A 83 13.896 -10.186 -6.254 1.00 0.00 N ATOM 200 CA GLU A 83 12.768 -9.307 -5.998 1.00 0.00 C ATOM 201 C GLU A 83 12.007 -9.786 -4.763 1.00 0.00 C ATOM 202 O GLU A 83 11.593 -8.984 -3.932 1.00 0.00 O ATOM 203 CB GLU A 83 11.830 -9.284 -7.209 1.00 0.00 C ATOM 204 CG GLU A 83 10.738 -8.226 -7.006 1.00 0.00 C ATOM 205 CD GLU A 83 11.358 -6.833 -7.042 1.00 0.00 C ATOM 206 OE1 GLU A 83 12.485 -6.720 -7.495 1.00 0.00 O ATOM 207 OE2 GLU A 83 10.695 -5.898 -6.623 1.00 0.00 O ATOM 0 H GLU A 83 13.843 -10.706 -7.130 1.00 0.00 H new ATOM 0 HA GLU A 83 13.141 -8.298 -5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 83 12.396 -9.065 -8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 83 11.376 -10.265 -7.347 1.00 0.00 H new ATOM 0 HG2 GLU A 83 9.980 -8.318 -7.784 1.00 0.00 H new ATOM 0 HG3 GLU A 83 10.236 -8.386 -6.052 1.00 0.00 H new ATOM 214 N GLN A 84 11.821 -11.105 -4.646 1.00 0.00 N ATOM 215 CA GLN A 84 11.102 -11.662 -3.517 1.00 0.00 C ATOM 216 C GLN A 84 11.830 -11.353 -2.216 1.00 0.00 C ATOM 217 O GLN A 84 11.214 -10.978 -1.218 1.00 0.00 O ATOM 218 CB GLN A 84 10.980 -13.175 -3.697 1.00 0.00 C ATOM 219 CG GLN A 84 10.157 -13.749 -2.552 1.00 0.00 C ATOM 220 CD GLN A 84 9.919 -15.240 -2.770 1.00 0.00 C ATOM 221 OE1 GLN A 84 10.290 -15.783 -3.810 1.00 0.00 O ATOM 222 NE2 GLN A 84 9.319 -15.941 -1.846 1.00 0.00 N ATOM 0 H GLN A 84 12.159 -11.794 -5.318 1.00 0.00 H new ATOM 0 HA GLN A 84 10.109 -11.215 -3.470 1.00 0.00 H new ATOM 0 HB2 GLN A 84 10.506 -13.403 -4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.969 -13.632 -3.715 1.00 0.00 H new ATOM 0 HG2 GLN A 84 10.676 -13.591 -1.607 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.203 -13.227 -2.483 1.00 0.00 H new ATOM 0 HE21 GLN A 84 9.011 -15.491 -0.984 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.158 -16.938 -1.986 1.00 0.00 H new ATOM 231 N PHE A 85 13.147 -11.503 -2.236 1.00 0.00 N ATOM 232 CA PHE A 85 13.958 -11.230 -1.058 1.00 0.00 C ATOM 233 C PHE A 85 13.854 -9.761 -0.662 1.00 0.00 C ATOM 234 O PHE A 85 13.681 -9.433 0.513 1.00 0.00 O ATOM 235 CB PHE A 85 15.417 -11.593 -1.328 1.00 0.00 C ATOM 236 CG PHE A 85 16.242 -11.301 -0.096 1.00 0.00 C ATOM 237 CD1 PHE A 85 16.144 -12.137 1.024 1.00 0.00 C ATOM 238 CD2 PHE A 85 17.107 -10.200 -0.071 1.00 0.00 C ATOM 239 CE1 PHE A 85 16.909 -11.871 2.167 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.872 -9.936 1.070 1.00 0.00 C ATOM 241 CZ PHE A 85 17.773 -10.770 2.189 1.00 0.00 C ATOM 0 H PHE A 85 13.675 -11.811 -3.052 1.00 0.00 H new ATOM 0 HA PHE A 85 13.584 -11.840 -0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.498 -12.647 -1.592 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.795 -11.022 -2.176 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.478 -12.987 1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.184 -9.554 -0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 85 16.832 -12.515 3.031 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.540 -9.087 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.363 -10.564 3.070 1.00 0.00 H new ATOM 251 N ALA A 86 13.969 -8.881 -1.650 1.00 0.00 N ATOM 252 CA ALA A 86 13.895 -7.448 -1.396 1.00 0.00 C ATOM 253 C ALA A 86 12.547 -7.079 -0.795 1.00 0.00 C ATOM 254 O ALA A 86 12.465 -6.257 0.116 1.00 0.00 O ATOM 255 CB ALA A 86 14.104 -6.675 -2.701 1.00 0.00 C ATOM 0 H ALA A 86 14.113 -9.133 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 86 14.679 -7.183 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.047 -5.605 -2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.084 -6.916 -3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.330 -6.953 -3.417 1.00 0.00 H new ATOM 261 N LEU A 87 11.491 -7.688 -1.309 1.00 0.00 N ATOM 262 CA LEU A 87 10.150 -7.410 -0.816 1.00 0.00 C ATOM 263 C LEU A 87 10.033 -7.779 0.655 1.00 0.00 C ATOM 264 O LEU A 87 9.397 -7.068 1.432 1.00 0.00 O ATOM 265 CB LEU A 87 9.114 -8.199 -1.652 1.00 0.00 C ATOM 266 CG LEU A 87 8.396 -7.252 -2.630 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.535 -6.227 -1.834 1.00 0.00 C ATOM 268 CD2 LEU A 87 9.445 -6.517 -3.512 1.00 0.00 C ATOM 0 H LEU A 87 11.534 -8.374 -2.063 1.00 0.00 H new ATOM 0 HA LEU A 87 9.952 -6.343 -0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.611 -8.996 -2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 87 8.387 -8.673 -0.992 1.00 0.00 H new ATOM 0 HG LEU A 87 7.737 -7.829 -3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 87 7.029 -5.559 -2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 87 6.794 -6.760 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 87 8.179 -5.644 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 87 8.934 -5.847 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 87 10.115 -5.939 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 87 10.023 -7.249 -4.076 1.00 0.00 H new ATOM 280 N ALA A 88 10.636 -8.892 1.028 1.00 0.00 N ATOM 281 CA ALA A 88 10.572 -9.340 2.405 1.00 0.00 C ATOM 282 C ALA A 88 11.195 -8.302 3.329 1.00 0.00 C ATOM 283 O ALA A 88 10.647 -7.994 4.387 1.00 0.00 O ATOM 284 CB ALA A 88 11.314 -10.669 2.545 1.00 0.00 C ATOM 0 H ALA A 88 11.170 -9.497 0.404 1.00 0.00 H new ATOM 0 HA ALA A 88 9.527 -9.475 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 88 11.266 -11.005 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.850 -11.415 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.356 -10.536 2.255 1.00 0.00 H new ATOM 290 N LEU A 89 12.333 -7.760 2.919 1.00 0.00 N ATOM 291 CA LEU A 89 13.015 -6.751 3.717 1.00 0.00 C ATOM 292 C LEU A 89 12.224 -5.451 3.742 1.00 0.00 C ATOM 293 O LEU A 89 12.135 -4.788 4.771 1.00 0.00 O ATOM 294 CB LEU A 89 14.413 -6.492 3.152 1.00 0.00 C ATOM 295 CG LEU A 89 15.295 -7.734 3.361 1.00 0.00 C ATOM 296 CD1 LEU A 89 16.625 -7.545 2.622 1.00 0.00 C ATOM 297 CD2 LEU A 89 15.559 -7.968 4.870 1.00 0.00 C ATOM 0 H LEU A 89 12.801 -8.000 2.045 1.00 0.00 H new ATOM 0 HA LEU A 89 13.099 -7.125 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.348 -6.255 2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.861 -5.629 3.645 1.00 0.00 H new ATOM 0 HG LEU A 89 14.776 -8.606 2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 89 17.251 -8.425 2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.434 -7.410 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 89 17.137 -6.666 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 89 16.185 -8.851 4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 89 16.067 -7.100 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.611 -8.118 5.386 1.00 0.00 H new ATOM 309 N LYS A 90 11.655 -5.093 2.602 1.00 0.00 N ATOM 310 CA LYS A 90 10.881 -3.865 2.506 1.00 0.00 C ATOM 311 C LYS A 90 9.662 -3.928 3.416 1.00 0.00 C ATOM 312 O LYS A 90 9.322 -2.950 4.085 1.00 0.00 O ATOM 313 CB LYS A 90 10.435 -3.652 1.063 1.00 0.00 C ATOM 314 CG LYS A 90 9.783 -2.270 0.928 1.00 0.00 C ATOM 315 CD LYS A 90 9.254 -2.075 -0.500 1.00 0.00 C ATOM 316 CE LYS A 90 10.411 -1.777 -1.461 1.00 0.00 C ATOM 317 NZ LYS A 90 9.863 -1.366 -2.780 1.00 0.00 N ATOM 0 H LYS A 90 11.713 -5.630 1.737 1.00 0.00 H new ATOM 0 HA LYS A 90 11.508 -3.031 2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 90 11.290 -3.730 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.729 -4.429 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 90 8.966 -2.173 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 90 10.509 -1.492 1.165 1.00 0.00 H new ATOM 0 HD2 LYS A 90 8.725 -2.971 -0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 90 8.536 -1.256 -0.520 1.00 0.00 H new ATOM 0 HE2 LYS A 90 11.042 -0.986 -1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 90 11.040 -2.660 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 10.646 -1.163 -3.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 9.279 -2.134 -3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 9.280 -0.513 -2.663 1.00 0.00 H new ATOM 331 N MET A 91 9.007 -5.081 3.437 1.00 0.00 N ATOM 332 CA MET A 91 7.827 -5.259 4.270 1.00 0.00 C ATOM 333 C MET A 91 8.190 -5.114 5.742 1.00 0.00 C ATOM 334 O MET A 91 7.459 -4.490 6.512 1.00 0.00 O ATOM 335 CB MET A 91 7.217 -6.639 4.024 1.00 0.00 C ATOM 336 CG MET A 91 5.970 -6.815 4.897 1.00 0.00 C ATOM 337 SD MET A 91 5.170 -8.390 4.501 1.00 0.00 S ATOM 338 CE MET A 91 6.413 -9.487 5.229 1.00 0.00 C ATOM 0 H MET A 91 9.271 -5.901 2.891 1.00 0.00 H new ATOM 0 HA MET A 91 7.099 -4.491 4.009 1.00 0.00 H new ATOM 0 HB2 MET A 91 6.955 -6.749 2.972 1.00 0.00 H new ATOM 0 HB3 MET A 91 7.946 -7.416 4.254 1.00 0.00 H new ATOM 0 HG2 MET A 91 6.245 -6.790 5.951 1.00 0.00 H new ATOM 0 HG3 MET A 91 5.277 -5.991 4.729 1.00 0.00 H new ATOM 0 HE1 MET A 91 5.961 -10.454 5.448 1.00 0.00 H new ATOM 0 HE2 MET A 91 7.235 -9.622 4.526 1.00 0.00 H new ATOM 0 HE3 MET A 91 6.792 -9.046 6.151 1.00 0.00 H new ATOM 348 N SER A 92 9.316 -5.701 6.130 1.00 0.00 N ATOM 349 CA SER A 92 9.756 -5.630 7.516 1.00 0.00 C ATOM 350 C SER A 92 10.027 -4.186 7.921 1.00 0.00 C ATOM 351 O SER A 92 9.708 -3.775 9.038 1.00 0.00 O ATOM 352 CB SER A 92 11.030 -6.457 7.694 1.00 0.00 C ATOM 353 OG SER A 92 12.057 -5.919 6.871 1.00 0.00 O ATOM 0 H SER A 92 9.934 -6.226 5.511 1.00 0.00 H new ATOM 0 HA SER A 92 8.966 -6.029 8.152 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.342 -6.446 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 92 10.842 -7.497 7.428 1.00 0.00 H new ATOM 0 HG SER A 92 11.661 -5.541 6.058 1.00 0.00 H new ATOM 359 N GLU A 93 10.617 -3.417 7.011 1.00 0.00 N ATOM 360 CA GLU A 93 10.922 -2.019 7.296 1.00 0.00 C ATOM 361 C GLU A 93 9.639 -1.203 7.425 1.00 0.00 C ATOM 362 O GLU A 93 9.533 -0.327 8.284 1.00 0.00 O ATOM 363 CB GLU A 93 11.782 -1.444 6.171 1.00 0.00 C ATOM 364 CG GLU A 93 13.161 -2.105 6.198 1.00 0.00 C ATOM 365 CD GLU A 93 13.962 -1.688 4.969 1.00 0.00 C ATOM 366 OE1 GLU A 93 13.525 -0.781 4.279 1.00 0.00 O ATOM 367 OE2 GLU A 93 14.996 -2.291 4.727 1.00 0.00 O ATOM 0 H GLU A 93 10.891 -3.733 6.081 1.00 0.00 H new ATOM 0 HA GLU A 93 11.465 -1.966 8.240 1.00 0.00 H new ATOM 0 HB2 GLU A 93 11.303 -1.616 5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.881 -0.365 6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.694 -1.818 7.104 1.00 0.00 H new ATOM 0 HG3 GLU A 93 13.053 -3.189 6.222 1.00 0.00 H new ATOM 573 N GLU A 107 14.268 -23.113 5.732 1.00 0.00 N ATOM 574 CA GLU A 107 13.453 -23.686 4.671 1.00 0.00 C ATOM 575 C GLU A 107 14.332 -24.095 3.492 1.00 0.00 C ATOM 576 O GLU A 107 14.172 -25.183 2.934 1.00 0.00 O ATOM 577 CB GLU A 107 12.415 -22.660 4.209 1.00 0.00 C ATOM 578 CG GLU A 107 11.505 -23.288 3.151 1.00 0.00 C ATOM 579 CD GLU A 107 10.433 -22.290 2.728 1.00 0.00 C ATOM 580 OE1 GLU A 107 10.496 -21.157 3.176 1.00 0.00 O ATOM 581 OE2 GLU A 107 9.560 -22.676 1.968 1.00 0.00 O ATOM 0 HA GLU A 107 12.944 -24.570 5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 107 11.822 -22.321 5.058 1.00 0.00 H new ATOM 0 HB3 GLU A 107 12.914 -21.782 3.799 1.00 0.00 H new ATOM 0 HG2 GLU A 107 12.094 -23.590 2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 107 11.038 -24.189 3.549 1.00 0.00 H new ATOM 588 N GLU A 108 15.261 -23.219 3.116 1.00 0.00 N ATOM 589 CA GLU A 108 16.165 -23.504 2.002 1.00 0.00 C ATOM 590 C GLU A 108 17.119 -24.641 2.358 1.00 0.00 C ATOM 591 O GLU A 108 17.392 -25.518 1.538 1.00 0.00 O ATOM 592 CB GLU A 108 16.960 -22.236 1.642 1.00 0.00 C ATOM 593 CG GLU A 108 16.093 -21.311 0.781 1.00 0.00 C ATOM 594 CD GLU A 108 14.847 -20.892 1.550 1.00 0.00 C ATOM 595 OE1 GLU A 108 13.957 -21.716 1.681 1.00 0.00 O ATOM 596 OE2 GLU A 108 14.797 -19.756 1.986 1.00 0.00 O ATOM 0 H GLU A 108 15.408 -22.313 3.561 1.00 0.00 H new ATOM 0 HA GLU A 108 15.573 -23.814 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 108 17.270 -21.719 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 108 17.868 -22.505 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 108 16.665 -20.429 0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 108 15.807 -21.821 -0.139 1.00 0.00 H new ATOM 603 N LEU A 109 17.622 -24.619 3.583 1.00 0.00 N ATOM 604 CA LEU A 109 18.541 -25.651 4.038 1.00 0.00 C ATOM 605 C LEU A 109 17.861 -27.005 4.063 1.00 0.00 C ATOM 606 O LEU A 109 18.459 -28.019 3.707 1.00 0.00 O ATOM 607 CB LEU A 109 19.065 -25.304 5.432 1.00 0.00 C ATOM 608 CG LEU A 109 20.040 -24.119 5.341 1.00 0.00 C ATOM 609 CD1 LEU A 109 20.291 -23.562 6.746 1.00 0.00 C ATOM 610 CD2 LEU A 109 21.384 -24.567 4.718 1.00 0.00 C ATOM 0 H LEU A 109 17.411 -23.902 4.277 1.00 0.00 H new ATOM 0 HA LEU A 109 19.377 -25.699 3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 109 18.234 -25.053 6.091 1.00 0.00 H new ATOM 0 HB3 LEU A 109 19.568 -26.168 5.867 1.00 0.00 H new ATOM 0 HG LEU A 109 19.600 -23.349 4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 109 20.982 -22.721 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 109 19.348 -23.227 7.178 1.00 0.00 H new ATOM 0 HD13 LEU A 109 20.721 -24.341 7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 109 22.061 -23.715 4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 109 21.831 -25.345 5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 109 21.208 -24.957 3.716 1.00 0.00 H new ATOM 622 N LEU A 110 16.611 -27.014 4.480 1.00 0.00 N ATOM 623 CA LEU A 110 15.866 -28.252 4.546 1.00 0.00 C ATOM 624 C LEU A 110 15.744 -28.876 3.164 1.00 0.00 C ATOM 625 O LEU A 110 15.930 -30.079 3.002 1.00 0.00 O ATOM 626 CB LEU A 110 14.475 -27.984 5.119 1.00 0.00 C ATOM 627 CG LEU A 110 13.640 -29.301 5.136 1.00 0.00 C ATOM 628 CD1 LEU A 110 12.865 -29.413 6.451 1.00 0.00 C ATOM 629 CD2 LEU A 110 12.644 -29.310 3.963 1.00 0.00 C ATOM 0 H LEU A 110 16.095 -26.185 4.775 1.00 0.00 H new ATOM 0 HA LEU A 110 16.398 -28.948 5.195 1.00 0.00 H new ATOM 0 HB2 LEU A 110 14.560 -27.585 6.130 1.00 0.00 H new ATOM 0 HB3 LEU A 110 13.966 -27.229 4.520 1.00 0.00 H new ATOM 0 HG LEU A 110 14.322 -30.146 5.041 1.00 0.00 H new ATOM 0 HD11 LEU A 110 12.285 -30.336 6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 110 13.565 -29.422 7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 110 12.192 -28.561 6.551 1.00 0.00 H new ATOM 0 HD21 LEU A 110 12.066 -30.234 3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 110 11.970 -28.458 4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 110 13.190 -29.245 3.022 1.00 0.00 H new ATOM 641 N ARG A 111 15.429 -28.053 2.174 1.00 0.00 N ATOM 642 CA ARG A 111 15.281 -28.545 0.812 1.00 0.00 C ATOM 643 C ARG A 111 16.592 -29.128 0.304 1.00 0.00 C ATOM 644 O ARG A 111 16.611 -30.162 -0.362 1.00 0.00 O ATOM 645 CB ARG A 111 14.839 -27.394 -0.097 1.00 0.00 C ATOM 646 CG ARG A 111 13.371 -27.022 0.187 1.00 0.00 C ATOM 647 CD ARG A 111 12.430 -27.955 -0.584 1.00 0.00 C ATOM 648 NE ARG A 111 12.710 -27.867 -2.011 1.00 0.00 N ATOM 649 CZ ARG A 111 12.203 -28.746 -2.865 1.00 0.00 C ATOM 650 NH1 ARG A 111 11.443 -29.710 -2.428 1.00 0.00 N ATOM 651 NH2 ARG A 111 12.476 -28.652 -4.139 1.00 0.00 N ATOM 0 H ARG A 111 15.272 -27.051 2.286 1.00 0.00 H new ATOM 0 HA ARG A 111 14.528 -29.333 0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 111 15.479 -26.527 0.066 1.00 0.00 H new ATOM 0 HB3 ARG A 111 14.953 -27.683 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 111 13.170 -27.093 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 111 13.188 -25.988 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 111 12.559 -28.982 -0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 111 11.393 -27.682 -0.390 1.00 0.00 H new ATOM 0 HE ARG A 111 13.306 -27.116 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 111 11.239 -29.787 -1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 111 11.052 -30.387 -3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 111 13.079 -27.902 -4.477 1.00 0.00 H new ATOM 0 HH22 ARG A 111 12.086 -29.328 -4.795 1.00 0.00 H new ATOM 665 N LYS A 112 17.683 -28.458 0.624 1.00 0.00 N ATOM 666 CA LYS A 112 18.999 -28.914 0.200 1.00 0.00 C ATOM 667 C LYS A 112 19.374 -30.205 0.915 1.00 0.00 C ATOM 668 O LYS A 112 20.021 -31.076 0.336 1.00 0.00 O ATOM 669 CB LYS A 112 20.040 -27.836 0.496 1.00 0.00 C ATOM 670 CG LYS A 112 19.761 -26.581 -0.345 1.00 0.00 C ATOM 671 CD LYS A 112 20.114 -26.826 -1.820 1.00 0.00 C ATOM 672 CE LYS A 112 20.100 -25.502 -2.573 1.00 0.00 C ATOM 673 NZ LYS A 112 20.455 -25.753 -3.997 1.00 0.00 N ATOM 0 H LYS A 112 17.687 -27.599 1.174 1.00 0.00 H new ATOM 0 HA LYS A 112 18.972 -29.106 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 112 20.021 -27.583 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 112 21.038 -28.215 0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 112 18.710 -26.305 -0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 112 20.343 -25.743 0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 112 21.097 -27.290 -1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 112 19.399 -27.518 -2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 112 19.115 -25.041 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 112 20.809 -24.806 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 20.448 -24.854 -4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 21.403 -26.177 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 19.762 -26.404 -4.418 1.00 0.00 H new ATOM 687 N ALA A 113 18.974 -30.316 2.173 1.00 0.00 N ATOM 688 CA ALA A 113 19.289 -31.504 2.955 1.00 0.00 C ATOM 689 C ALA A 113 18.683 -32.743 2.305 1.00 0.00 C ATOM 690 O ALA A 113 19.323 -33.793 2.228 1.00 0.00 O ATOM 691 CB ALA A 113 18.737 -31.345 4.374 1.00 0.00 C ATOM 0 H ALA A 113 18.436 -29.607 2.671 1.00 0.00 H new ATOM 0 HA ALA A 113 20.372 -31.623 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 113 18.973 -32.234 4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 113 19.189 -30.471 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 113 17.656 -31.216 4.331 1.00 0.00 H new ATOM 697 N ILE A 114 17.453 -32.614 1.828 1.00 0.00 N ATOM 698 CA ILE A 114 16.777 -33.732 1.176 1.00 0.00 C ATOM 699 C ILE A 114 17.439 -34.049 -0.153 1.00 0.00 C ATOM 700 O ILE A 114 17.592 -35.212 -0.519 1.00 0.00 O ATOM 701 CB ILE A 114 15.298 -33.402 0.959 1.00 0.00 C ATOM 702 CG1 ILE A 114 14.631 -33.117 2.314 1.00 0.00 C ATOM 703 CG2 ILE A 114 14.596 -34.582 0.286 1.00 0.00 C ATOM 704 CD1 ILE A 114 14.771 -34.319 3.273 1.00 0.00 C ATOM 0 H ILE A 114 16.905 -31.755 1.878 1.00 0.00 H new ATOM 0 HA ILE A 114 16.853 -34.607 1.822 1.00 0.00 H new ATOM 0 HB ILE A 114 15.218 -32.523 0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 114 15.083 -32.234 2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 114 13.575 -32.892 2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 114 13.544 -34.341 0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 114 15.065 -34.783 -0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 114 14.678 -35.464 0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 114 14.289 -34.085 4.222 1.00 0.00 H new ATOM 0 HD12 ILE A 114 14.296 -35.195 2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 114 15.827 -34.527 3.444 1.00 0.00 H new ATOM 716 N ALA A 115 17.824 -33.007 -0.877 1.00 0.00 N ATOM 717 CA ALA A 115 18.460 -33.190 -2.173 1.00 0.00 C ATOM 718 C ALA A 115 19.758 -33.974 -2.020 1.00 0.00 C ATOM 719 O ALA A 115 20.058 -34.858 -2.823 1.00 0.00 O ATOM 720 CB ALA A 115 18.759 -31.828 -2.801 1.00 0.00 C ATOM 0 H ALA A 115 17.708 -32.035 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 115 17.782 -33.748 -2.818 1.00 0.00 H new ATOM 0 HB1 ALA A 115 19.235 -31.971 -3.771 1.00 0.00 H new ATOM 0 HB2 ALA A 115 17.829 -31.275 -2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 115 19.427 -31.265 -2.149 1.00 0.00 H new ATOM 726 N GLU A 116 20.524 -33.651 -0.987 1.00 0.00 N ATOM 727 CA GLU A 116 21.784 -34.341 -0.748 1.00 0.00 C ATOM 728 C GLU A 116 21.538 -35.814 -0.432 1.00 0.00 C ATOM 729 O GLU A 116 22.253 -36.690 -0.916 1.00 0.00 O ATOM 730 CB GLU A 116 22.526 -33.684 0.419 1.00 0.00 C ATOM 731 CG GLU A 116 23.908 -34.331 0.590 1.00 0.00 C ATOM 732 CD GLU A 116 23.788 -35.666 1.326 1.00 0.00 C ATOM 733 OE1 GLU A 116 22.860 -35.814 2.104 1.00 0.00 O ATOM 734 OE2 GLU A 116 24.627 -36.522 1.096 1.00 0.00 O ATOM 0 H GLU A 116 20.299 -32.924 -0.308 1.00 0.00 H new ATOM 0 HA GLU A 116 22.391 -34.271 -1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 116 22.635 -32.615 0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 116 21.948 -33.793 1.337 1.00 0.00 H new ATOM 0 HG2 GLU A 116 24.366 -34.488 -0.387 1.00 0.00 H new ATOM 0 HG3 GLU A 116 24.564 -33.660 1.146 1.00 0.00 H new ATOM 741 N SER A 117 20.523 -36.077 0.383 1.00 0.00 N ATOM 742 CA SER A 117 20.198 -37.447 0.760 1.00 0.00 C ATOM 743 C SER A 117 19.817 -38.261 -0.474 1.00 0.00 C ATOM 744 O SER A 117 20.216 -39.415 -0.617 1.00 0.00 O ATOM 745 CB SER A 117 19.042 -37.450 1.760 1.00 0.00 C ATOM 746 OG SER A 117 18.743 -38.791 2.126 1.00 0.00 O ATOM 0 H SER A 117 19.916 -35.367 0.792 1.00 0.00 H new ATOM 0 HA SER A 117 21.075 -37.900 1.222 1.00 0.00 H new ATOM 0 HB2 SER A 117 19.309 -36.870 2.644 1.00 0.00 H new ATOM 0 HB3 SER A 117 18.164 -36.976 1.321 1.00 0.00 H new ATOM 0 HG SER A 117 18.003 -38.797 2.769 1.00 0.00 H new ATOM 771 N ASN A 119 20.727 -37.611 -3.523 1.00 0.00 N ATOM 772 CA ASN A 119 21.901 -37.726 -4.378 1.00 0.00 C ATOM 773 C ASN A 119 22.871 -38.759 -3.818 1.00 0.00 C ATOM 774 O ASN A 119 23.742 -39.255 -4.532 1.00 0.00 O ATOM 775 CB ASN A 119 22.600 -36.369 -4.477 1.00 0.00 C ATOM 776 CG ASN A 119 21.759 -35.406 -5.305 1.00 0.00 C ATOM 777 OD1 ASN A 119 20.880 -35.837 -6.050 1.00 0.00 O ATOM 778 ND2 ASN A 119 21.974 -34.120 -5.217 1.00 0.00 N ATOM 0 HA ASN A 119 21.580 -38.047 -5.369 1.00 0.00 H new ATOM 0 HB2 ASN A 119 22.759 -35.960 -3.479 1.00 0.00 H new ATOM 0 HB3 ASN A 119 23.583 -36.490 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 119 21.412 -33.470 -5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 119 22.704 -33.766 -4.598 1.00 0.00 H new ATOM 785 N SER A 120 22.709 -39.087 -2.542 1.00 0.00 N ATOM 786 CA SER A 120 23.571 -40.073 -1.899 1.00 0.00 C ATOM 787 C SER A 120 23.220 -41.480 -2.372 1.00 0.00 C ATOM 788 O SER A 120 22.044 -41.814 -2.530 1.00 0.00 O ATOM 789 CB SER A 120 23.425 -39.985 -0.381 1.00 0.00 C ATOM 790 OG SER A 120 24.214 -41.001 0.224 1.00 0.00 O ATOM 0 H SER A 120 21.993 -38.688 -1.934 1.00 0.00 H new ATOM 0 HA SER A 120 24.604 -39.860 -2.173 1.00 0.00 H new ATOM 0 HB2 SER A 120 23.743 -39.003 -0.029 1.00 0.00 H new ATOM 0 HB3 SER A 120 22.379 -40.102 -0.097 1.00 0.00 H new ATOM 0 HG SER A 120 24.125 -40.948 1.198 1.00 0.00 H new ATOM 796 N CYS A 121 24.241 -42.302 -2.594 1.00 0.00 N ATOM 797 CA CYS A 121 24.023 -43.671 -3.051 1.00 0.00 C ATOM 798 C CYS A 121 23.536 -44.544 -1.905 1.00 0.00 C ATOM 799 O CYS A 121 24.005 -44.418 -0.773 1.00 0.00 O ATOM 800 CB CYS A 121 25.319 -44.246 -3.615 1.00 0.00 C ATOM 801 SG CYS A 121 25.018 -45.922 -4.226 1.00 0.00 S ATOM 0 H CYS A 121 25.220 -42.047 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 121 23.263 -43.656 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 121 25.689 -43.614 -4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 121 26.089 -44.261 -2.844 1.00 0.00 H new ATOM 0 HG CYS A 121 24.543 -46.656 -3.264 1.00 0.00 H new ATOM 807 N ARG A 122 22.579 -45.416 -2.201 1.00 0.00 N ATOM 808 CA ARG A 122 22.022 -46.282 -1.176 1.00 0.00 C ATOM 809 C ARG A 122 23.005 -47.393 -0.808 1.00 0.00 C ATOM 810 O ARG A 122 23.747 -47.878 -1.662 1.00 0.00 O ATOM 811 CB ARG A 122 20.720 -46.906 -1.676 1.00 0.00 C ATOM 812 CG ARG A 122 19.763 -45.803 -2.136 1.00 0.00 C ATOM 813 CD ARG A 122 19.435 -44.858 -0.975 1.00 0.00 C ATOM 814 NE ARG A 122 19.126 -45.627 0.225 1.00 0.00 N ATOM 815 CZ ARG A 122 18.993 -45.036 1.406 1.00 0.00 C ATOM 816 NH1 ARG A 122 19.140 -43.746 1.507 1.00 0.00 N ATOM 817 NH2 ARG A 122 18.718 -45.750 2.465 1.00 0.00 N ATOM 0 H ARG A 122 22.179 -45.540 -3.131 1.00 0.00 H new ATOM 0 HA ARG A 122 21.827 -45.678 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 122 20.926 -47.589 -2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 122 20.259 -47.494 -0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 122 20.213 -45.241 -2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 122 18.845 -46.247 -2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 122 20.280 -44.196 -0.785 1.00 0.00 H new ATOM 0 HD3 ARG A 122 18.588 -44.225 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 122 19.010 -46.638 0.155 1.00 0.00 H new ATOM 0 HH11 ARG A 122 19.357 -43.191 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 122 19.038 -43.291 2.414 1.00 0.00 H new ATOM 0 HH21 ARG A 122 18.606 -46.761 2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 122 18.616 -45.297 3.373 1.00 0.00 H new ATOM 831 N PRO A 123 23.020 -47.811 0.436 1.00 0.00 N ATOM 832 CA PRO A 123 23.929 -48.898 0.914 1.00 0.00 C ATOM 833 C PRO A 123 23.525 -50.270 0.376 1.00 0.00 C ATOM 834 O PRO A 123 22.346 -50.535 0.141 1.00 0.00 O ATOM 835 CB PRO A 123 23.784 -48.835 2.444 1.00 0.00 C ATOM 836 CG PRO A 123 22.413 -48.286 2.670 1.00 0.00 C ATOM 837 CD PRO A 123 22.173 -47.299 1.535 1.00 0.00 C ATOM 0 HA PRO A 123 24.954 -48.760 0.571 1.00 0.00 H new ATOM 0 HB2 PRO A 123 23.895 -49.822 2.894 1.00 0.00 H new ATOM 0 HB3 PRO A 123 24.546 -48.195 2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 123 21.667 -49.080 2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 123 22.344 -47.793 3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 123 21.122 -47.267 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 123 22.456 -46.286 1.820 1.00 0.00 H new ATOM 845 N SER A 124 24.511 -51.142 0.191 1.00 0.00 N ATOM 846 CA SER A 124 24.241 -52.484 -0.306 1.00 0.00 C ATOM 847 C SER A 124 23.566 -53.324 0.775 1.00 0.00 C ATOM 848 O SER A 124 23.705 -53.048 1.966 1.00 0.00 O ATOM 849 CB SER A 124 25.548 -53.149 -0.738 1.00 0.00 C ATOM 850 OG SER A 124 26.365 -53.372 0.405 1.00 0.00 O ATOM 0 H SER A 124 25.495 -50.945 0.376 1.00 0.00 H new ATOM 0 HA SER A 124 23.572 -52.413 -1.164 1.00 0.00 H new ATOM 0 HB2 SER A 124 25.340 -54.094 -1.240 1.00 0.00 H new ATOM 0 HB3 SER A 124 26.071 -52.516 -1.455 1.00 0.00 H new ATOM 0 HG SER A 124 27.203 -53.800 0.130 1.00 0.00 H new ATOM 856 N ASP A 125 22.841 -54.352 0.349 1.00 0.00 N ATOM 857 CA ASP A 125 22.152 -55.232 1.286 1.00 0.00 C ATOM 858 C ASP A 125 23.115 -56.269 1.858 1.00 0.00 C ATOM 859 O ASP A 125 24.133 -56.593 1.249 1.00 0.00 O ATOM 860 CB ASP A 125 21.002 -55.941 0.578 1.00 0.00 C ATOM 861 CG ASP A 125 20.111 -56.644 1.598 1.00 0.00 C ATOM 862 OD1 ASP A 125 19.496 -55.953 2.392 1.00 0.00 O ATOM 863 OD2 ASP A 125 20.056 -57.863 1.568 1.00 0.00 O ATOM 0 H ASP A 125 22.715 -54.596 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 125 21.761 -54.627 2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 125 20.416 -55.220 0.008 1.00 0.00 H new ATOM 0 HB3 ASP A 125 21.395 -56.667 -0.134 1.00 0.00 H new ATOM 868 N ALA A 126 22.782 -56.793 3.031 1.00 0.00 N ATOM 869 CA ALA A 126 23.621 -57.799 3.674 1.00 0.00 C ATOM 870 C ALA A 126 23.747 -59.032 2.788 1.00 0.00 C ATOM 871 O ALA A 126 24.792 -59.683 2.752 1.00 0.00 O ATOM 872 CB ALA A 126 23.023 -58.196 5.023 1.00 0.00 C ATOM 0 H ALA A 126 21.943 -56.541 3.554 1.00 0.00 H new ATOM 0 HA ALA A 126 24.612 -57.373 3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 126 23.656 -58.947 5.495 1.00 0.00 H new ATOM 0 HB2 ALA A 126 22.961 -57.318 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 126 22.025 -58.606 4.872 1.00 0.00 H new ATOM 878 N SER A 127 22.670 -59.351 2.075 1.00 0.00 N ATOM 879 CA SER A 127 22.658 -60.511 1.191 1.00 0.00 C ATOM 880 C SER A 127 23.332 -60.183 -0.136 1.00 0.00 C ATOM 881 O SER A 127 23.394 -61.022 -1.033 1.00 0.00 O ATOM 882 CB SER A 127 21.224 -60.966 0.934 1.00 0.00 C ATOM 883 OG SER A 127 20.555 -59.991 0.145 1.00 0.00 O ATOM 0 H SER A 127 21.797 -58.824 2.092 1.00 0.00 H new ATOM 0 HA SER A 127 23.210 -61.314 1.679 1.00 0.00 H new ATOM 0 HB2 SER A 127 21.222 -61.928 0.422 1.00 0.00 H new ATOM 0 HB3 SER A 127 20.700 -61.107 1.879 1.00 0.00 H new ATOM 0 HG SER A 127 20.109 -59.345 0.732 1.00 0.00 H new ATOM 889 N ALA A 128 23.832 -58.953 -0.255 1.00 0.00 N ATOM 890 CA ALA A 128 24.504 -58.513 -1.476 1.00 0.00 C ATOM 891 C ALA A 128 23.480 -58.093 -2.526 1.00 0.00 C ATOM 892 O ALA A 128 23.805 -57.956 -3.705 1.00 0.00 O ATOM 893 CB ALA A 128 25.396 -59.645 -2.028 1.00 0.00 C ATOM 0 H ALA A 128 23.784 -58.245 0.478 1.00 0.00 H new ATOM 0 HA ALA A 128 25.130 -57.653 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 128 25.892 -59.307 -2.938 1.00 0.00 H new ATOM 0 HB2 ALA A 128 26.146 -59.913 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 128 24.781 -60.516 -2.253 1.00 0.00 H new ATOM 899 N THR A 129 22.242 -57.884 -2.090 1.00 0.00 N ATOM 900 CA THR A 129 21.181 -57.478 -3.002 1.00 0.00 C ATOM 901 C THR A 129 21.249 -55.978 -3.256 1.00 0.00 C ATOM 902 O THR A 129 21.370 -55.187 -2.319 1.00 0.00 O ATOM 903 CB THR A 129 19.814 -57.843 -2.418 1.00 0.00 C ATOM 904 OG1 THR A 129 19.759 -59.244 -2.188 1.00 0.00 O ATOM 905 CG2 THR A 129 18.717 -57.445 -3.404 1.00 0.00 C ATOM 0 H THR A 129 21.951 -57.988 -1.118 1.00 0.00 H new ATOM 0 HA THR A 129 21.316 -58.004 -3.947 1.00 0.00 H new ATOM 0 HB THR A 129 19.666 -57.313 -1.477 1.00 0.00 H new ATOM 0 HG1 THR A 129 19.813 -59.420 -1.225 1.00 0.00 H new ATOM 0 HG21 THR A 129 17.743 -57.705 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 129 18.761 -56.371 -3.583 1.00 0.00 H new ATOM 0 HG23 THR A 129 18.863 -57.975 -4.345 1.00 0.00 H new