USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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= -0.258 X(o=-0.26,f=-0.26) USER MOD Single : A 90 LYS NZ :NH3+ -148:sc= -0.205 (180deg=-0.99) USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 92 SER OG : rot -34:sc= 0.807 USER MOD Single : A 112 LYS NZ :NH3+ -161:sc= -0.0307 (180deg=-0.417) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.55) USER MOD Single : A 120 SER OG : rot 68:sc= 1.24 USER MOD Single : A 121 CYS SG : rot 180:sc= 0.00242 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD Single : A 127 SER OG : rot 180:sc= 0 USER MOD Single : A 129 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.331 -12.819 -6.004 1.00 0.00 N ATOM 185 CA GLU A 82 15.932 -11.584 -5.520 1.00 0.00 C ATOM 186 C GLU A 82 14.855 -10.532 -5.288 1.00 0.00 C ATOM 187 O GLU A 82 14.900 -9.795 -4.303 1.00 0.00 O ATOM 188 CB GLU A 82 16.949 -11.064 -6.538 1.00 0.00 C ATOM 189 CG GLU A 82 18.121 -12.042 -6.643 1.00 0.00 C ATOM 190 CD GLU A 82 18.887 -12.097 -5.326 1.00 0.00 C ATOM 191 OE1 GLU A 82 18.865 -11.111 -4.610 1.00 0.00 O ATOM 192 OE2 GLU A 82 19.480 -13.126 -5.051 1.00 0.00 O ATOM 0 HA GLU A 82 16.440 -11.787 -4.577 1.00 0.00 H new ATOM 0 HB2 GLU A 82 16.474 -10.945 -7.512 1.00 0.00 H new ATOM 0 HB3 GLU A 82 17.310 -10.081 -6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 82 17.752 -13.035 -6.898 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.789 -11.734 -7.447 1.00 0.00 H new ATOM 199 N GLU A 83 13.879 -10.472 -6.190 1.00 0.00 N ATOM 200 CA GLU A 83 12.794 -9.509 -6.049 1.00 0.00 C ATOM 201 C GLU A 83 12.005 -9.819 -4.784 1.00 0.00 C ATOM 202 O GLU A 83 11.653 -8.919 -4.020 1.00 0.00 O ATOM 203 CB GLU A 83 11.864 -9.573 -7.268 1.00 0.00 C ATOM 204 CG GLU A 83 10.756 -8.519 -7.138 1.00 0.00 C ATOM 205 CD GLU A 83 11.364 -7.122 -7.132 1.00 0.00 C ATOM 206 OE1 GLU A 83 12.479 -6.981 -7.607 1.00 0.00 O ATOM 207 OE2 GLU A 83 10.711 -6.211 -6.647 1.00 0.00 O ATOM 0 H GLU A 83 13.818 -11.070 -7.014 1.00 0.00 H new ATOM 0 HA GLU A 83 13.215 -8.506 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 83 12.435 -9.402 -8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 83 11.424 -10.567 -7.349 1.00 0.00 H new ATOM 0 HG2 GLU A 83 10.053 -8.615 -7.965 1.00 0.00 H new ATOM 0 HG3 GLU A 83 10.192 -8.683 -6.220 1.00 0.00 H new ATOM 214 N GLN A 84 11.741 -11.103 -4.565 1.00 0.00 N ATOM 215 CA GLN A 84 11.002 -11.533 -3.386 1.00 0.00 C ATOM 216 C GLN A 84 11.782 -11.191 -2.126 1.00 0.00 C ATOM 217 O GLN A 84 11.215 -10.739 -1.130 1.00 0.00 O ATOM 218 CB GLN A 84 10.762 -13.043 -3.449 1.00 0.00 C ATOM 219 CG GLN A 84 9.722 -13.357 -4.531 1.00 0.00 C ATOM 220 CD GLN A 84 8.354 -12.831 -4.113 1.00 0.00 C ATOM 221 OE1 GLN A 84 7.814 -11.927 -4.749 1.00 0.00 O ATOM 222 NE2 GLN A 84 7.760 -13.349 -3.073 1.00 0.00 N ATOM 0 H GLN A 84 12.027 -11.860 -5.186 1.00 0.00 H new ATOM 0 HA GLN A 84 10.043 -11.015 -3.361 1.00 0.00 H new ATOM 0 HB2 GLN A 84 11.696 -13.560 -3.668 1.00 0.00 H new ATOM 0 HB3 GLN A 84 10.415 -13.406 -2.482 1.00 0.00 H new ATOM 0 HG2 GLN A 84 10.021 -12.904 -5.476 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.671 -14.433 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.211 -14.098 -2.549 1.00 0.00 H new ATOM 0 HE22 GLN A 84 6.844 -13.005 -2.785 1.00 0.00 H new ATOM 231 N PHE A 85 13.090 -11.401 -2.182 1.00 0.00 N ATOM 232 CA PHE A 85 13.953 -11.105 -1.050 1.00 0.00 C ATOM 233 C PHE A 85 13.903 -9.619 -0.715 1.00 0.00 C ATOM 234 O PHE A 85 13.730 -9.239 0.441 1.00 0.00 O ATOM 235 CB PHE A 85 15.390 -11.504 -1.381 1.00 0.00 C ATOM 236 CG PHE A 85 16.290 -11.155 -0.221 1.00 0.00 C ATOM 237 CD1 PHE A 85 16.369 -12.009 0.885 1.00 0.00 C ATOM 238 CD2 PHE A 85 17.044 -9.975 -0.249 1.00 0.00 C ATOM 239 CE1 PHE A 85 17.201 -11.684 1.962 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.876 -9.650 0.828 1.00 0.00 C ATOM 241 CZ PHE A 85 17.955 -10.506 1.933 1.00 0.00 C ATOM 0 H PHE A 85 13.575 -11.774 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 85 13.603 -11.672 -0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.443 -12.573 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.723 -10.988 -2.282 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.788 -12.919 0.907 1.00 0.00 H new ATOM 0 HD2 PHE A 85 16.983 -9.316 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 85 17.261 -12.343 2.816 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.457 -8.740 0.807 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.599 -10.257 2.764 1.00 0.00 H new ATOM 251 N ALA A 86 14.056 -8.782 -1.733 1.00 0.00 N ATOM 252 CA ALA A 86 14.033 -7.339 -1.530 1.00 0.00 C ATOM 253 C ALA A 86 12.690 -6.895 -0.963 1.00 0.00 C ATOM 254 O ALA A 86 12.629 -6.021 -0.097 1.00 0.00 O ATOM 255 CB ALA A 86 14.288 -6.623 -2.857 1.00 0.00 C ATOM 0 H ALA A 86 14.196 -9.074 -2.700 1.00 0.00 H new ATOM 0 HA ALA A 86 14.817 -7.080 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.269 -5.545 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.263 -6.916 -3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.514 -6.898 -3.573 1.00 0.00 H new ATOM 261 N LEU A 87 11.618 -7.496 -1.461 1.00 0.00 N ATOM 262 CA LEU A 87 10.281 -7.145 -1.001 1.00 0.00 C ATOM 263 C LEU A 87 10.111 -7.521 0.470 1.00 0.00 C ATOM 264 O LEU A 87 9.485 -6.794 1.241 1.00 0.00 O ATOM 265 CB LEU A 87 9.226 -7.866 -1.862 1.00 0.00 C ATOM 266 CG LEU A 87 7.975 -6.990 -2.018 1.00 0.00 C ATOM 267 CD1 LEU A 87 6.933 -7.731 -2.861 1.00 0.00 C ATOM 268 CD2 LEU A 87 7.392 -6.654 -0.638 1.00 0.00 C ATOM 0 H LEU A 87 11.646 -8.222 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 87 10.144 -6.068 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.642 -8.095 -2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 87 8.957 -8.816 -1.400 1.00 0.00 H new ATOM 0 HG LEU A 87 8.248 -6.061 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.045 -7.109 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 87 7.349 -7.948 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 87 6.663 -8.664 -2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 87 6.505 -6.032 -0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.121 -7.576 -0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 87 8.135 -6.115 -0.050 1.00 0.00 H new ATOM 280 N ALA A 88 10.668 -8.663 0.854 1.00 0.00 N ATOM 281 CA ALA A 88 10.556 -9.122 2.231 1.00 0.00 C ATOM 282 C ALA A 88 11.173 -8.108 3.187 1.00 0.00 C ATOM 283 O ALA A 88 10.605 -7.805 4.237 1.00 0.00 O ATOM 284 CB ALA A 88 11.269 -10.466 2.386 1.00 0.00 C ATOM 0 H ALA A 88 11.196 -9.282 0.238 1.00 0.00 H new ATOM 0 HA ALA A 88 9.499 -9.235 2.473 1.00 0.00 H new ATOM 0 HB1 ALA A 88 11.183 -10.807 3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.811 -11.200 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.322 -10.351 2.128 1.00 0.00 H new ATOM 290 N LEU A 89 12.329 -7.575 2.812 1.00 0.00 N ATOM 291 CA LEU A 89 13.003 -6.586 3.645 1.00 0.00 C ATOM 292 C LEU A 89 12.202 -5.288 3.699 1.00 0.00 C ATOM 293 O LEU A 89 12.046 -4.685 4.762 1.00 0.00 O ATOM 294 CB LEU A 89 14.411 -6.317 3.084 1.00 0.00 C ATOM 295 CG LEU A 89 15.427 -7.291 3.713 1.00 0.00 C ATOM 296 CD1 LEU A 89 15.632 -6.969 5.213 1.00 0.00 C ATOM 297 CD2 LEU A 89 14.920 -8.737 3.547 1.00 0.00 C ATOM 0 H LEU A 89 12.816 -7.807 1.946 1.00 0.00 H new ATOM 0 HA LEU A 89 13.085 -6.977 4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.407 -6.433 2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.704 -5.288 3.294 1.00 0.00 H new ATOM 0 HG LEU A 89 16.385 -7.181 3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 89 16.352 -7.667 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.007 -5.951 5.319 1.00 0.00 H new ATOM 0 HD13 LEU A 89 14.682 -7.062 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 89 15.637 -9.427 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 89 13.957 -8.844 4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.807 -8.964 2.487 1.00 0.00 H new ATOM 309 N LYS A 90 11.697 -4.864 2.553 1.00 0.00 N ATOM 310 CA LYS A 90 10.918 -3.638 2.495 1.00 0.00 C ATOM 311 C LYS A 90 9.653 -3.766 3.331 1.00 0.00 C ATOM 312 O LYS A 90 9.268 -2.839 4.041 1.00 0.00 O ATOM 313 CB LYS A 90 10.557 -3.339 1.040 1.00 0.00 C ATOM 314 CG LYS A 90 11.801 -2.828 0.288 1.00 0.00 C ATOM 315 CD LYS A 90 11.935 -1.302 0.447 1.00 0.00 C ATOM 316 CE LYS A 90 11.116 -0.592 -0.636 1.00 0.00 C ATOM 317 NZ LYS A 90 11.697 -0.913 -1.968 1.00 0.00 N ATOM 0 H LYS A 90 11.810 -5.343 1.660 1.00 0.00 H new ATOM 0 HA LYS A 90 11.513 -2.819 2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 90 10.174 -4.239 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.764 -2.593 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 90 12.694 -3.320 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 90 11.726 -3.085 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 90 11.589 -0.999 1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 90 12.983 -1.010 0.373 1.00 0.00 H new ATOM 0 HE2 LYS A 90 10.075 -0.912 -0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 90 11.126 0.485 -0.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 11.563 -0.105 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 12.713 -1.109 -1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 11.221 -1.750 -2.362 1.00 0.00 H new ATOM 331 N MET A 91 9.014 -4.924 3.249 1.00 0.00 N ATOM 332 CA MET A 91 7.798 -5.159 4.010 1.00 0.00 C ATOM 333 C MET A 91 8.095 -5.144 5.504 1.00 0.00 C ATOM 334 O MET A 91 7.322 -4.604 6.295 1.00 0.00 O ATOM 335 CB MET A 91 7.188 -6.505 3.611 1.00 0.00 C ATOM 336 CG MET A 91 5.813 -6.669 4.268 1.00 0.00 C ATOM 337 SD MET A 91 4.655 -5.468 3.566 1.00 0.00 S ATOM 338 CE MET A 91 3.220 -5.926 4.565 1.00 0.00 C ATOM 0 H MET A 91 9.314 -5.708 2.669 1.00 0.00 H new ATOM 0 HA MET A 91 7.086 -4.363 3.789 1.00 0.00 H new ATOM 0 HB2 MET A 91 7.092 -6.564 2.527 1.00 0.00 H new ATOM 0 HB3 MET A 91 7.846 -7.318 3.917 1.00 0.00 H new ATOM 0 HG2 MET A 91 5.442 -7.682 4.110 1.00 0.00 H new ATOM 0 HG3 MET A 91 5.894 -6.524 5.345 1.00 0.00 H new ATOM 0 HE1 MET A 91 2.372 -5.298 4.293 1.00 0.00 H new ATOM 0 HE2 MET A 91 2.970 -6.972 4.385 1.00 0.00 H new ATOM 0 HE3 MET A 91 3.452 -5.785 5.621 1.00 0.00 H new ATOM 348 N SER A 92 9.215 -5.749 5.886 1.00 0.00 N ATOM 349 CA SER A 92 9.595 -5.806 7.293 1.00 0.00 C ATOM 350 C SER A 92 9.841 -4.406 7.845 1.00 0.00 C ATOM 351 O SER A 92 9.478 -4.106 8.987 1.00 0.00 O ATOM 352 CB SER A 92 10.859 -6.649 7.452 1.00 0.00 C ATOM 353 OG SER A 92 11.932 -6.022 6.761 1.00 0.00 O ATOM 0 H SER A 92 9.870 -6.202 5.249 1.00 0.00 H new ATOM 0 HA SER A 92 8.778 -6.261 7.853 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.106 -6.759 8.508 1.00 0.00 H new ATOM 0 HB3 SER A 92 10.693 -7.651 7.057 1.00 0.00 H new ATOM 0 HG SER A 92 11.587 -5.570 5.962 1.00 0.00 H new ATOM 359 N GLU A 93 10.457 -3.553 7.030 1.00 0.00 N ATOM 360 CA GLU A 93 10.740 -2.187 7.454 1.00 0.00 C ATOM 361 C GLU A 93 9.447 -1.410 7.676 1.00 0.00 C ATOM 362 O GLU A 93 9.328 -0.646 8.632 1.00 0.00 O ATOM 363 CB GLU A 93 11.587 -1.476 6.396 1.00 0.00 C ATOM 364 CG GLU A 93 13.006 -2.046 6.404 1.00 0.00 C ATOM 365 CD GLU A 93 13.798 -1.496 5.222 1.00 0.00 C ATOM 366 OE1 GLU A 93 13.175 -1.018 4.288 1.00 0.00 O ATOM 367 OE2 GLU A 93 15.015 -1.553 5.273 1.00 0.00 O ATOM 0 H GLU A 93 10.766 -3.780 6.085 1.00 0.00 H new ATOM 0 HA GLU A 93 11.289 -2.229 8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 93 11.139 -1.604 5.411 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.614 -0.405 6.597 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.505 -1.787 7.338 1.00 0.00 H new ATOM 0 HG3 GLU A 93 12.970 -3.134 6.353 1.00 0.00 H new ATOM 573 N GLU A 107 20.735 -19.476 7.691 1.00 0.00 N ATOM 574 CA GLU A 107 20.464 -20.854 8.081 1.00 0.00 C ATOM 575 C GLU A 107 20.773 -21.802 6.927 1.00 0.00 C ATOM 576 O GLU A 107 21.380 -22.854 7.123 1.00 0.00 O ATOM 577 CB GLU A 107 18.993 -21.003 8.486 1.00 0.00 C ATOM 578 CG GLU A 107 18.736 -22.426 8.990 1.00 0.00 C ATOM 579 CD GLU A 107 17.286 -22.565 9.439 1.00 0.00 C ATOM 580 OE1 GLU A 107 16.544 -21.608 9.291 1.00 0.00 O ATOM 581 OE2 GLU A 107 16.937 -23.627 9.930 1.00 0.00 O ATOM 0 HA GLU A 107 21.101 -21.107 8.929 1.00 0.00 H new ATOM 0 HB2 GLU A 107 18.746 -20.281 9.265 1.00 0.00 H new ATOM 0 HB3 GLU A 107 18.348 -20.787 7.634 1.00 0.00 H new ATOM 0 HG2 GLU A 107 18.951 -23.145 8.200 1.00 0.00 H new ATOM 0 HG3 GLU A 107 19.406 -22.654 9.819 1.00 0.00 H new ATOM 588 N GLU A 108 20.355 -21.421 5.724 1.00 0.00 N ATOM 589 CA GLU A 108 20.595 -22.250 4.548 1.00 0.00 C ATOM 590 C GLU A 108 22.092 -22.378 4.281 1.00 0.00 C ATOM 591 O GLU A 108 22.588 -23.461 3.965 1.00 0.00 O ATOM 592 CB GLU A 108 19.909 -21.632 3.327 1.00 0.00 C ATOM 593 CG GLU A 108 18.392 -21.758 3.475 1.00 0.00 C ATOM 594 CD GLU A 108 17.694 -21.027 2.332 1.00 0.00 C ATOM 595 OE1 GLU A 108 18.366 -20.297 1.622 1.00 0.00 O ATOM 596 OE2 GLU A 108 16.497 -21.213 2.181 1.00 0.00 O ATOM 0 H GLU A 108 19.853 -20.552 5.538 1.00 0.00 H new ATOM 0 HA GLU A 108 20.184 -23.242 4.734 1.00 0.00 H new ATOM 0 HB2 GLU A 108 20.190 -20.583 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 108 20.239 -22.135 2.418 1.00 0.00 H new ATOM 0 HG2 GLU A 108 18.104 -22.809 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 108 18.076 -21.341 4.431 1.00 0.00 H new ATOM 603 N LEU A 109 22.806 -21.267 4.418 1.00 0.00 N ATOM 604 CA LEU A 109 24.247 -21.262 4.195 1.00 0.00 C ATOM 605 C LEU A 109 24.946 -22.111 5.244 1.00 0.00 C ATOM 606 O LEU A 109 25.907 -22.821 4.948 1.00 0.00 O ATOM 607 CB LEU A 109 24.779 -19.830 4.250 1.00 0.00 C ATOM 608 CG LEU A 109 24.265 -19.041 3.036 1.00 0.00 C ATOM 609 CD1 LEU A 109 24.599 -17.558 3.220 1.00 0.00 C ATOM 610 CD2 LEU A 109 24.908 -19.564 1.732 1.00 0.00 C ATOM 0 H LEU A 109 22.414 -20.363 4.681 1.00 0.00 H new ATOM 0 HA LEU A 109 24.449 -21.682 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 109 24.457 -19.347 5.173 1.00 0.00 H new ATOM 0 HB3 LEU A 109 25.869 -19.836 4.257 1.00 0.00 H new ATOM 0 HG LEU A 109 23.185 -19.171 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 109 24.236 -16.994 2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 109 24.120 -17.187 4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 109 25.679 -17.436 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 109 24.530 -18.991 0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 109 25.991 -19.454 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 109 24.657 -20.616 1.599 1.00 0.00 H new ATOM 622 N LEU A 110 24.458 -22.037 6.475 1.00 0.00 N ATOM 623 CA LEU A 110 25.051 -22.807 7.557 1.00 0.00 C ATOM 624 C LEU A 110 24.945 -24.295 7.266 1.00 0.00 C ATOM 625 O LEU A 110 25.903 -25.043 7.456 1.00 0.00 O ATOM 626 CB LEU A 110 24.344 -22.488 8.880 1.00 0.00 C ATOM 627 CG LEU A 110 24.931 -23.340 10.018 1.00 0.00 C ATOM 628 CD1 LEU A 110 26.433 -23.058 10.170 1.00 0.00 C ATOM 629 CD2 LEU A 110 24.208 -22.994 11.327 1.00 0.00 C ATOM 0 H LEU A 110 23.663 -21.459 6.746 1.00 0.00 H new ATOM 0 HA LEU A 110 26.104 -22.536 7.639 1.00 0.00 H new ATOM 0 HB2 LEU A 110 24.456 -21.429 9.114 1.00 0.00 H new ATOM 0 HB3 LEU A 110 23.276 -22.682 8.785 1.00 0.00 H new ATOM 0 HG LEU A 110 24.794 -24.396 9.786 1.00 0.00 H new ATOM 0 HD11 LEU A 110 26.838 -23.667 10.979 1.00 0.00 H new ATOM 0 HD12 LEU A 110 26.945 -23.303 9.240 1.00 0.00 H new ATOM 0 HD13 LEU A 110 26.584 -22.003 10.400 1.00 0.00 H new ATOM 0 HD21 LEU A 110 24.619 -23.594 12.139 1.00 0.00 H new ATOM 0 HD22 LEU A 110 24.347 -21.936 11.551 1.00 0.00 H new ATOM 0 HD23 LEU A 110 23.144 -23.205 11.222 1.00 0.00 H new ATOM 641 N ARG A 111 23.776 -24.720 6.815 1.00 0.00 N ATOM 642 CA ARG A 111 23.563 -26.126 6.518 1.00 0.00 C ATOM 643 C ARG A 111 24.528 -26.601 5.442 1.00 0.00 C ATOM 644 O ARG A 111 25.107 -27.682 5.549 1.00 0.00 O ATOM 645 CB ARG A 111 22.116 -26.349 6.062 1.00 0.00 C ATOM 646 CG ARG A 111 21.865 -27.848 5.766 1.00 0.00 C ATOM 647 CD ARG A 111 21.919 -28.111 4.256 1.00 0.00 C ATOM 648 NE ARG A 111 21.661 -29.517 3.983 1.00 0.00 N ATOM 649 CZ ARG A 111 21.843 -30.016 2.769 1.00 0.00 C ATOM 650 NH1 ARG A 111 22.264 -29.242 1.806 1.00 0.00 N ATOM 651 NH2 ARG A 111 21.604 -31.275 2.541 1.00 0.00 N ATOM 0 H ARG A 111 22.969 -24.119 6.648 1.00 0.00 H new ATOM 0 HA ARG A 111 23.747 -26.704 7.424 1.00 0.00 H new ATOM 0 HB2 ARG A 111 21.428 -26.005 6.834 1.00 0.00 H new ATOM 0 HB3 ARG A 111 21.915 -25.757 5.169 1.00 0.00 H new ATOM 0 HG2 ARG A 111 22.613 -28.456 6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 111 20.893 -28.145 6.159 1.00 0.00 H new ATOM 0 HD2 ARG A 111 21.182 -27.492 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 111 22.897 -27.830 3.865 1.00 0.00 H new ATOM 0 HE ARG A 111 21.336 -30.125 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 111 22.452 -28.256 1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 111 22.405 -29.623 0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 111 21.277 -31.877 3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 111 21.744 -31.660 1.607 1.00 0.00 H new ATOM 665 N LYS A 112 24.694 -25.791 4.404 1.00 0.00 N ATOM 666 CA LYS A 112 25.589 -26.144 3.313 1.00 0.00 C ATOM 667 C LYS A 112 27.023 -26.265 3.822 1.00 0.00 C ATOM 668 O LYS A 112 27.759 -27.169 3.427 1.00 0.00 O ATOM 669 CB LYS A 112 25.517 -25.075 2.221 1.00 0.00 C ATOM 670 CG LYS A 112 24.154 -25.142 1.527 1.00 0.00 C ATOM 671 CD LYS A 112 24.058 -24.030 0.480 1.00 0.00 C ATOM 672 CE LYS A 112 22.693 -24.092 -0.208 1.00 0.00 C ATOM 673 NZ LYS A 112 22.590 -25.355 -0.992 1.00 0.00 N ATOM 0 H LYS A 112 24.224 -24.892 4.296 1.00 0.00 H new ATOM 0 HA LYS A 112 25.280 -27.105 2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 112 25.667 -24.087 2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 112 26.315 -25.229 1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 112 24.023 -26.115 1.053 1.00 0.00 H new ATOM 0 HG3 LYS A 112 23.355 -25.035 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 112 24.194 -23.058 0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 112 24.854 -24.140 -0.257 1.00 0.00 H new ATOM 0 HE2 LYS A 112 21.897 -24.046 0.535 1.00 0.00 H new ATOM 0 HE3 LYS A 112 22.565 -23.232 -0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 21.833 -25.264 -1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 23.493 -25.540 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 22.371 -26.144 -0.351 1.00 0.00 H new ATOM 687 N ALA A 113 27.411 -25.349 4.704 1.00 0.00 N ATOM 688 CA ALA A 113 28.757 -25.363 5.265 1.00 0.00 C ATOM 689 C ALA A 113 29.005 -26.639 6.061 1.00 0.00 C ATOM 690 O ALA A 113 30.084 -27.226 5.993 1.00 0.00 O ATOM 691 CB ALA A 113 28.953 -24.150 6.175 1.00 0.00 C ATOM 0 H ALA A 113 26.817 -24.593 5.044 1.00 0.00 H new ATOM 0 HA ALA A 113 29.469 -25.324 4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 113 29.960 -24.166 6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 113 28.813 -23.236 5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 113 28.225 -24.182 6.986 1.00 0.00 H new ATOM 697 N ILE A 114 28.001 -27.059 6.826 1.00 0.00 N ATOM 698 CA ILE A 114 28.128 -28.264 7.640 1.00 0.00 C ATOM 699 C ILE A 114 28.339 -29.491 6.758 1.00 0.00 C ATOM 700 O ILE A 114 29.178 -30.342 7.056 1.00 0.00 O ATOM 701 CB ILE A 114 26.871 -28.452 8.497 1.00 0.00 C ATOM 702 CG1 ILE A 114 26.800 -27.340 9.547 1.00 0.00 C ATOM 703 CG2 ILE A 114 26.927 -29.811 9.205 1.00 0.00 C ATOM 704 CD1 ILE A 114 25.423 -27.351 10.213 1.00 0.00 C ATOM 0 H ILE A 114 27.099 -26.588 6.899 1.00 0.00 H new ATOM 0 HA ILE A 114 28.995 -28.150 8.290 1.00 0.00 H new ATOM 0 HB ILE A 114 25.990 -28.411 7.857 1.00 0.00 H new ATOM 0 HG12 ILE A 114 27.579 -27.483 10.296 1.00 0.00 H new ATOM 0 HG13 ILE A 114 26.981 -26.372 9.079 1.00 0.00 H new ATOM 0 HG21 ILE A 114 26.032 -29.941 9.813 1.00 0.00 H new ATOM 0 HG22 ILE A 114 26.980 -30.607 8.462 1.00 0.00 H new ATOM 0 HG23 ILE A 114 27.809 -29.852 9.844 1.00 0.00 H new ATOM 0 HD11 ILE A 114 25.374 -26.559 10.960 1.00 0.00 H new ATOM 0 HD12 ILE A 114 24.653 -27.187 9.459 1.00 0.00 H new ATOM 0 HD13 ILE A 114 25.260 -28.315 10.695 1.00 0.00 H new ATOM 716 N ALA A 115 27.573 -29.581 5.676 1.00 0.00 N ATOM 717 CA ALA A 115 27.690 -30.718 4.770 1.00 0.00 C ATOM 718 C ALA A 115 29.097 -30.783 4.190 1.00 0.00 C ATOM 719 O ALA A 115 29.679 -31.862 4.057 1.00 0.00 O ATOM 720 CB ALA A 115 26.672 -30.588 3.637 1.00 0.00 C ATOM 0 H ALA A 115 26.873 -28.890 5.407 1.00 0.00 H new ATOM 0 HA ALA A 115 27.492 -31.633 5.328 1.00 0.00 H new ATOM 0 HB1 ALA A 115 26.765 -31.441 2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 115 25.665 -30.563 4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 115 26.859 -29.667 3.084 1.00 0.00 H new ATOM 726 N GLU A 116 29.646 -29.621 3.859 1.00 0.00 N ATOM 727 CA GLU A 116 30.994 -29.550 3.312 1.00 0.00 C ATOM 728 C GLU A 116 32.012 -30.017 4.345 1.00 0.00 C ATOM 729 O GLU A 116 32.996 -30.677 4.012 1.00 0.00 O ATOM 730 CB GLU A 116 31.309 -28.113 2.892 1.00 0.00 C ATOM 731 CG GLU A 116 30.425 -27.725 1.705 1.00 0.00 C ATOM 732 CD GLU A 116 30.844 -28.504 0.462 1.00 0.00 C ATOM 733 OE1 GLU A 116 31.975 -28.961 0.427 1.00 0.00 O ATOM 734 OE2 GLU A 116 30.028 -28.631 -0.435 1.00 0.00 O ATOM 0 H GLU A 116 29.181 -28.719 3.959 1.00 0.00 H new ATOM 0 HA GLU A 116 31.052 -30.203 2.441 1.00 0.00 H new ATOM 0 HB2 GLU A 116 31.136 -27.433 3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 116 32.361 -28.024 2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 116 29.380 -27.931 1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 116 30.505 -26.654 1.517 1.00 0.00 H new ATOM 741 N SER A 117 31.772 -29.662 5.603 1.00 0.00 N ATOM 742 CA SER A 117 32.677 -30.043 6.682 1.00 0.00 C ATOM 743 C SER A 117 32.775 -31.561 6.797 1.00 0.00 C ATOM 744 O SER A 117 33.861 -32.106 6.991 1.00 0.00 O ATOM 745 CB SER A 117 32.176 -29.466 8.007 1.00 0.00 C ATOM 746 OG SER A 117 33.054 -29.855 9.054 1.00 0.00 O ATOM 0 H SER A 117 30.964 -29.115 5.900 1.00 0.00 H new ATOM 0 HA SER A 117 33.666 -29.644 6.456 1.00 0.00 H new ATOM 0 HB2 SER A 117 32.124 -28.379 7.946 1.00 0.00 H new ATOM 0 HB3 SER A 117 31.167 -29.822 8.213 1.00 0.00 H new ATOM 0 HG SER A 117 32.735 -29.485 9.903 1.00 0.00 H new ATOM 771 N ASN A 119 32.240 -33.694 4.421 1.00 0.00 N ATOM 772 CA ASN A 119 32.917 -34.192 3.232 1.00 0.00 C ATOM 773 C ASN A 119 34.398 -33.832 3.271 1.00 0.00 C ATOM 774 O ASN A 119 35.207 -34.406 2.542 1.00 0.00 O ATOM 775 CB ASN A 119 32.272 -33.598 1.981 1.00 0.00 C ATOM 776 CG ASN A 119 30.870 -34.169 1.799 1.00 0.00 C ATOM 777 OD1 ASN A 119 30.666 -35.375 1.943 1.00 0.00 O ATOM 778 ND2 ASN A 119 29.884 -33.369 1.498 1.00 0.00 N ATOM 0 HA ASN A 119 32.822 -35.278 3.206 1.00 0.00 H new ATOM 0 HB2 ASN A 119 32.224 -32.512 2.067 1.00 0.00 H new ATOM 0 HB3 ASN A 119 32.882 -33.822 1.106 1.00 0.00 H new ATOM 0 HD21 ASN A 119 28.942 -33.742 1.382 1.00 0.00 H new ATOM 0 HD22 ASN A 119 30.055 -32.371 1.379 1.00 0.00 H new ATOM 785 N SER A 120 34.746 -32.877 4.130 1.00 0.00 N ATOM 786 CA SER A 120 36.133 -32.440 4.265 1.00 0.00 C ATOM 787 C SER A 120 36.878 -33.321 5.262 1.00 0.00 C ATOM 788 O SER A 120 36.327 -33.714 6.290 1.00 0.00 O ATOM 789 CB SER A 120 36.179 -30.986 4.730 1.00 0.00 C ATOM 790 OG SER A 120 35.621 -30.152 3.720 1.00 0.00 O ATOM 0 H SER A 120 34.089 -32.392 4.741 1.00 0.00 H new ATOM 0 HA SER A 120 36.617 -32.524 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 120 35.623 -30.872 5.660 1.00 0.00 H new ATOM 0 HB3 SER A 120 37.208 -30.690 4.935 1.00 0.00 H new ATOM 0 HG SER A 120 34.661 -30.332 3.640 1.00 0.00 H new ATOM 796 N CYS A 121 38.132 -33.630 4.950 1.00 0.00 N ATOM 797 CA CYS A 121 38.941 -34.469 5.825 1.00 0.00 C ATOM 798 C CYS A 121 39.435 -33.680 7.026 1.00 0.00 C ATOM 799 O CYS A 121 39.450 -32.452 7.010 1.00 0.00 O ATOM 800 CB CYS A 121 40.136 -35.031 5.057 1.00 0.00 C ATOM 801 SG CYS A 121 41.286 -33.691 4.662 1.00 0.00 S ATOM 0 H CYS A 121 38.607 -33.315 4.104 1.00 0.00 H new ATOM 0 HA CYS A 121 38.317 -35.290 6.178 1.00 0.00 H new ATOM 0 HB2 CYS A 121 40.639 -35.792 5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 121 39.798 -35.516 4.141 1.00 0.00 H new ATOM 0 HG CYS A 121 42.304 -34.170 4.010 1.00 0.00 H new ATOM 807 N ARG A 122 39.837 -34.390 8.070 1.00 0.00 N ATOM 808 CA ARG A 122 40.323 -33.723 9.265 1.00 0.00 C ATOM 809 C ARG A 122 41.703 -33.086 9.019 1.00 0.00 C ATOM 810 O ARG A 122 42.593 -33.750 8.494 1.00 0.00 O ATOM 811 CB ARG A 122 40.411 -34.709 10.428 1.00 0.00 C ATOM 812 CG ARG A 122 39.002 -35.170 10.792 1.00 0.00 C ATOM 813 CD ARG A 122 39.077 -36.235 11.882 1.00 0.00 C ATOM 814 NE ARG A 122 39.658 -35.672 13.095 1.00 0.00 N ATOM 815 CZ ARG A 122 40.003 -36.451 14.114 1.00 0.00 C ATOM 816 NH1 ARG A 122 39.822 -37.742 14.036 1.00 0.00 N ATOM 817 NH2 ARG A 122 40.522 -35.929 15.190 1.00 0.00 N ATOM 0 H ARG A 122 39.836 -35.409 8.114 1.00 0.00 H new ATOM 0 HA ARG A 122 39.615 -32.933 9.518 1.00 0.00 H new ATOM 0 HB2 ARG A 122 41.028 -35.564 10.152 1.00 0.00 H new ATOM 0 HB3 ARG A 122 40.887 -34.237 11.287 1.00 0.00 H new ATOM 0 HG2 ARG A 122 38.409 -34.323 11.137 1.00 0.00 H new ATOM 0 HG3 ARG A 122 38.501 -35.572 9.911 1.00 0.00 H new ATOM 0 HD2 ARG A 122 38.080 -36.621 12.093 1.00 0.00 H new ATOM 0 HD3 ARG A 122 39.679 -37.076 11.538 1.00 0.00 H new ATOM 0 HE ARG A 122 39.802 -34.664 13.162 1.00 0.00 H new ATOM 0 HH11 ARG A 122 39.416 -38.150 13.194 1.00 0.00 H new ATOM 0 HH12 ARG A 122 40.086 -38.342 14.817 1.00 0.00 H new ATOM 0 HH21 ARG A 122 40.664 -34.921 15.250 1.00 0.00 H new ATOM 0 HH22 ARG A 122 40.786 -36.529 15.971 1.00 0.00 H new ATOM 831 N PRO A 123 41.913 -31.838 9.405 1.00 0.00 N ATOM 832 CA PRO A 123 43.237 -31.159 9.221 1.00 0.00 C ATOM 833 C PRO A 123 44.396 -31.962 9.825 1.00 0.00 C ATOM 834 O PRO A 123 44.220 -32.681 10.809 1.00 0.00 O ATOM 835 CB PRO A 123 43.071 -29.827 9.977 1.00 0.00 C ATOM 836 CG PRO A 123 41.603 -29.563 9.996 1.00 0.00 C ATOM 837 CD PRO A 123 40.922 -30.931 10.028 1.00 0.00 C ATOM 0 HA PRO A 123 43.483 -31.042 8.166 1.00 0.00 H new ATOM 0 HB2 PRO A 123 43.471 -29.897 10.989 1.00 0.00 H new ATOM 0 HB3 PRO A 123 43.609 -29.022 9.477 1.00 0.00 H new ATOM 0 HG2 PRO A 123 41.326 -28.970 10.868 1.00 0.00 H new ATOM 0 HG3 PRO A 123 41.298 -28.997 9.116 1.00 0.00 H new ATOM 0 HD2 PRO A 123 40.687 -31.236 11.048 1.00 0.00 H new ATOM 0 HD3 PRO A 123 39.984 -30.923 9.473 1.00 0.00 H new ATOM 845 N SER A 124 45.575 -31.836 9.221 1.00 0.00 N ATOM 846 CA SER A 124 46.751 -32.550 9.705 1.00 0.00 C ATOM 847 C SER A 124 47.203 -31.975 11.044 1.00 0.00 C ATOM 848 O SER A 124 46.863 -30.843 11.389 1.00 0.00 O ATOM 849 CB SER A 124 47.888 -32.429 8.690 1.00 0.00 C ATOM 850 OG SER A 124 48.366 -31.089 8.679 1.00 0.00 O ATOM 0 H SER A 124 45.740 -31.251 8.402 1.00 0.00 H new ATOM 0 HA SER A 124 46.492 -33.601 9.836 1.00 0.00 H new ATOM 0 HB2 SER A 124 48.696 -33.114 8.948 1.00 0.00 H new ATOM 0 HB3 SER A 124 47.537 -32.710 7.697 1.00 0.00 H new ATOM 0 HG SER A 124 49.096 -31.008 8.031 1.00 0.00 H new ATOM 856 N ASP A 125 47.968 -32.760 11.796 1.00 0.00 N ATOM 857 CA ASP A 125 48.454 -32.313 13.098 1.00 0.00 C ATOM 858 C ASP A 125 49.717 -31.474 12.931 1.00 0.00 C ATOM 859 O ASP A 125 50.715 -31.940 12.381 1.00 0.00 O ATOM 860 CB ASP A 125 48.757 -33.527 13.978 1.00 0.00 C ATOM 861 CG ASP A 125 47.458 -34.241 14.341 1.00 0.00 C ATOM 862 OD1 ASP A 125 46.416 -33.615 14.244 1.00 0.00 O ATOM 863 OD2 ASP A 125 47.525 -35.403 14.700 1.00 0.00 O ATOM 0 H ASP A 125 48.263 -33.700 11.530 1.00 0.00 H new ATOM 0 HA ASP A 125 47.685 -31.703 13.571 1.00 0.00 H new ATOM 0 HB2 ASP A 125 49.424 -34.211 13.453 1.00 0.00 H new ATOM 0 HB3 ASP A 125 49.274 -33.211 14.884 1.00 0.00 H new ATOM 868 N ALA A 126 49.666 -30.236 13.411 1.00 0.00 N ATOM 869 CA ALA A 126 50.813 -29.340 13.308 1.00 0.00 C ATOM 870 C ALA A 126 51.999 -29.895 14.090 1.00 0.00 C ATOM 871 O ALA A 126 53.149 -29.768 13.667 1.00 0.00 O ATOM 872 CB ALA A 126 50.447 -27.961 13.851 1.00 0.00 C ATOM 0 H ALA A 126 48.850 -29.832 13.872 1.00 0.00 H new ATOM 0 HA ALA A 126 51.091 -29.256 12.257 1.00 0.00 H new ATOM 0 HB1 ALA A 126 51.308 -27.298 13.771 1.00 0.00 H new ATOM 0 HB2 ALA A 126 49.618 -27.551 13.274 1.00 0.00 H new ATOM 0 HB3 ALA A 126 50.153 -28.048 14.897 1.00 0.00 H new ATOM 878 N SER A 127 51.710 -30.510 15.234 1.00 0.00 N ATOM 879 CA SER A 127 52.759 -31.084 16.074 1.00 0.00 C ATOM 880 C SER A 127 53.036 -32.527 15.674 1.00 0.00 C ATOM 881 O SER A 127 53.979 -33.147 16.165 1.00 0.00 O ATOM 882 CB SER A 127 52.335 -31.032 17.543 1.00 0.00 C ATOM 883 OG SER A 127 52.186 -29.674 17.939 1.00 0.00 O ATOM 0 H SER A 127 50.765 -30.624 15.599 1.00 0.00 H new ATOM 0 HA SER A 127 53.670 -30.501 15.937 1.00 0.00 H new ATOM 0 HB2 SER A 127 51.397 -31.569 17.682 1.00 0.00 H new ATOM 0 HB3 SER A 127 53.080 -31.526 18.167 1.00 0.00 H new ATOM 0 HG SER A 127 51.913 -29.636 18.879 1.00 0.00 H new ATOM 889 N ALA A 128 52.204 -33.057 14.782 1.00 0.00 N ATOM 890 CA ALA A 128 52.361 -34.431 14.316 1.00 0.00 C ATOM 891 C ALA A 128 51.839 -35.409 15.364 1.00 0.00 C ATOM 892 O ALA A 128 51.788 -36.617 15.129 1.00 0.00 O ATOM 893 CB ALA A 128 53.842 -34.722 14.011 1.00 0.00 C ATOM 0 H ALA A 128 51.417 -32.558 14.369 1.00 0.00 H new ATOM 0 HA ALA A 128 51.782 -34.557 13.401 1.00 0.00 H new ATOM 0 HB1 ALA A 128 53.947 -35.750 13.664 1.00 0.00 H new ATOM 0 HB2 ALA A 128 54.195 -34.040 13.237 1.00 0.00 H new ATOM 0 HB3 ALA A 128 54.434 -34.582 14.915 1.00 0.00 H new ATOM 899 N THR A 129 51.455 -34.880 16.522 1.00 0.00 N ATOM 900 CA THR A 129 50.939 -35.717 17.597 1.00 0.00 C ATOM 901 C THR A 129 49.461 -36.016 17.369 1.00 0.00 C ATOM 902 O THR A 129 48.760 -35.258 16.701 1.00 0.00 O ATOM 903 CB THR A 129 51.126 -35.010 18.941 1.00 0.00 C ATOM 904 OG1 THR A 129 50.328 -33.835 18.971 1.00 0.00 O ATOM 905 CG2 THR A 129 52.598 -34.631 19.117 1.00 0.00 C ATOM 0 H THR A 129 51.491 -33.884 16.738 1.00 0.00 H new ATOM 0 HA THR A 129 51.490 -36.657 17.607 1.00 0.00 H new ATOM 0 HB THR A 129 50.823 -35.677 19.749 1.00 0.00 H new ATOM 0 HG1 THR A 129 50.445 -33.382 19.832 1.00 0.00 H new ATOM 0 HG21 THR A 129 52.732 -34.127 20.074 1.00 0.00 H new ATOM 0 HG22 THR A 129 53.211 -35.532 19.092 1.00 0.00 H new ATOM 0 HG23 THR A 129 52.901 -33.964 18.310 1.00 0.00 H new