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 Set 1.1: A 127 SER OG : rot -160:sc= -0.511 USER MOD Set 1.2: A 129 THR OG1 : rot -60:sc= 0.411! USER MOD Single : A 84 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.26) USER MOD Single : A 90 LYS NZ :NH3+ 154:sc= -0.518 (180deg=-1.01) USER MOD Single : A 91 MET CE :methyl 156:sc= -0.101 (180deg=-0.792) USER MOD Single : A 92 SER OG : rot 90:sc= -0.887! USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 SER OG : rot -88:sc= 0.799 USER MOD Single : A 119 ASN : amide:sc= -0.0246 K(o=-0.025,f=-1.8!) USER MOD Single : A 120 SER OG : rot 180:sc= -0.0446 USER MOD Single : A 121 CYS SG : rot 65:sc= 0.165 USER MOD Single : A 124 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N GLU A 82 15.400 -12.707 -6.313 1.00 0.00 N ATOM 185 CA GLU A 82 16.069 -11.534 -5.767 1.00 0.00 C ATOM 186 C GLU A 82 15.042 -10.469 -5.410 1.00 0.00 C ATOM 187 O GLU A 82 15.122 -9.842 -4.353 1.00 0.00 O ATOM 188 CB GLU A 82 17.065 -10.979 -6.788 1.00 0.00 C ATOM 189 CG GLU A 82 17.794 -9.771 -6.195 1.00 0.00 C ATOM 190 CD GLU A 82 18.855 -9.275 -7.172 1.00 0.00 C ATOM 191 OE1 GLU A 82 18.978 -9.867 -8.232 1.00 0.00 O ATOM 192 OE2 GLU A 82 19.527 -8.310 -6.845 1.00 0.00 O ATOM 0 HA GLU A 82 16.609 -11.821 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 82 17.784 -11.750 -7.065 1.00 0.00 H new ATOM 0 HB3 GLU A 82 16.542 -10.689 -7.699 1.00 0.00 H new ATOM 0 HG2 GLU A 82 17.082 -8.974 -5.982 1.00 0.00 H new ATOM 0 HG3 GLU A 82 18.259 -10.045 -5.248 1.00 0.00 H new ATOM 199 N GLU A 83 14.074 -10.271 -6.299 1.00 0.00 N ATOM 200 CA GLU A 83 13.029 -9.283 -6.068 1.00 0.00 C ATOM 201 C GLU A 83 12.195 -9.663 -4.849 1.00 0.00 C ATOM 202 O GLU A 83 11.832 -8.804 -4.045 1.00 0.00 O ATOM 203 CB GLU A 83 12.128 -9.172 -7.303 1.00 0.00 C ATOM 204 CG GLU A 83 11.078 -8.081 -7.075 1.00 0.00 C ATOM 205 CD GLU A 83 10.228 -7.903 -8.327 1.00 0.00 C ATOM 206 OE1 GLU A 83 10.475 -8.607 -9.292 1.00 0.00 O ATOM 207 OE2 GLU A 83 9.342 -7.065 -8.304 1.00 0.00 O ATOM 0 H GLU A 83 13.992 -10.778 -7.180 1.00 0.00 H new ATOM 0 HA GLU A 83 13.500 -8.318 -5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 83 12.727 -8.937 -8.183 1.00 0.00 H new ATOM 0 HB3 GLU A 83 11.639 -10.127 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 83 10.443 -8.347 -6.230 1.00 0.00 H new ATOM 0 HG3 GLU A 83 11.568 -7.141 -6.822 1.00 0.00 H new ATOM 214 N GLN A 84 11.886 -10.951 -4.717 1.00 0.00 N ATOM 215 CA GLN A 84 11.093 -11.422 -3.600 1.00 0.00 C ATOM 216 C GLN A 84 11.821 -11.170 -2.284 1.00 0.00 C ATOM 217 O GLN A 84 11.218 -10.738 -1.302 1.00 0.00 O ATOM 218 CB GLN A 84 10.830 -12.917 -3.781 1.00 0.00 C ATOM 219 CG GLN A 84 9.940 -13.434 -2.657 1.00 0.00 C ATOM 220 CD GLN A 84 8.583 -12.736 -2.683 1.00 0.00 C ATOM 221 OE1 GLN A 84 8.325 -11.847 -1.871 1.00 0.00 O ATOM 222 NE2 GLN A 84 7.693 -13.092 -3.568 1.00 0.00 N ATOM 0 H GLN A 84 12.174 -11.679 -5.370 1.00 0.00 H new ATOM 0 HA GLN A 84 10.147 -10.881 -3.571 1.00 0.00 H new ATOM 0 HB2 GLN A 84 10.353 -13.096 -4.744 1.00 0.00 H new ATOM 0 HB3 GLN A 84 11.774 -13.462 -3.787 1.00 0.00 H new ATOM 0 HG2 GLN A 84 9.803 -14.511 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 84 10.424 -13.264 -1.695 1.00 0.00 H new ATOM 0 HE21 GLN A 84 7.908 -13.829 -4.240 1.00 0.00 H new ATOM 0 HE22 GLN A 84 6.782 -12.634 -3.588 1.00 0.00 H new ATOM 231 N PHE A 85 13.121 -11.436 -2.273 1.00 0.00 N ATOM 232 CA PHE A 85 13.918 -11.227 -1.071 1.00 0.00 C ATOM 233 C PHE A 85 13.897 -9.756 -0.668 1.00 0.00 C ATOM 234 O PHE A 85 13.661 -9.422 0.494 1.00 0.00 O ATOM 235 CB PHE A 85 15.359 -11.681 -1.314 1.00 0.00 C ATOM 236 CG PHE A 85 16.191 -11.379 -0.090 1.00 0.00 C ATOM 237 CD1 PHE A 85 16.055 -12.170 1.057 1.00 0.00 C ATOM 238 CD2 PHE A 85 17.096 -10.312 -0.102 1.00 0.00 C ATOM 239 CE1 PHE A 85 16.822 -11.892 2.193 1.00 0.00 C ATOM 240 CE2 PHE A 85 17.864 -10.034 1.035 1.00 0.00 C ATOM 241 CZ PHE A 85 17.729 -10.824 2.182 1.00 0.00 C ATOM 0 H PHE A 85 13.642 -11.793 -3.074 1.00 0.00 H new ATOM 0 HA PHE A 85 13.489 -11.817 -0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 85 15.384 -12.749 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 85 15.772 -11.170 -2.184 1.00 0.00 H new ATOM 0 HD1 PHE A 85 15.358 -12.995 1.065 1.00 0.00 H new ATOM 0 HD2 PHE A 85 17.202 -9.703 -0.988 1.00 0.00 H new ATOM 0 HE1 PHE A 85 16.715 -12.501 3.079 1.00 0.00 H new ATOM 0 HE2 PHE A 85 18.561 -9.209 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 85 18.323 -10.611 3.058 1.00 0.00 H new ATOM 251 N ALA A 86 14.142 -8.880 -1.636 1.00 0.00 N ATOM 252 CA ALA A 86 14.142 -7.448 -1.368 1.00 0.00 C ATOM 253 C ALA A 86 12.768 -6.998 -0.883 1.00 0.00 C ATOM 254 O ALA A 86 12.656 -6.171 0.018 1.00 0.00 O ATOM 255 CB ALA A 86 14.524 -6.676 -2.633 1.00 0.00 C ATOM 0 H ALA A 86 14.341 -9.133 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 86 14.875 -7.242 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 86 14.521 -5.607 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 86 15.520 -6.979 -2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 86 13.804 -6.892 -3.422 1.00 0.00 H new ATOM 261 N LEU A 87 11.722 -7.551 -1.488 1.00 0.00 N ATOM 262 CA LEU A 87 10.358 -7.197 -1.112 1.00 0.00 C ATOM 263 C LEU A 87 10.100 -7.556 0.347 1.00 0.00 C ATOM 264 O LEU A 87 9.472 -6.791 1.081 1.00 0.00 O ATOM 265 CB LEU A 87 9.358 -7.934 -2.012 1.00 0.00 C ATOM 266 CG LEU A 87 7.914 -7.566 -1.628 1.00 0.00 C ATOM 267 CD1 LEU A 87 7.685 -6.055 -1.806 1.00 0.00 C ATOM 268 CD2 LEU A 87 6.949 -8.341 -2.533 1.00 0.00 C ATOM 0 H LEU A 87 11.791 -8.241 -2.236 1.00 0.00 H new ATOM 0 HA LEU A 87 10.230 -6.122 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 87 9.540 -7.676 -3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 87 9.502 -9.011 -1.920 1.00 0.00 H new ATOM 0 HG LEU A 87 7.739 -7.825 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.660 -5.808 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 87 8.375 -5.505 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 87 7.858 -5.781 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 87 5.922 -8.088 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 87 7.133 -8.075 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.105 -9.411 -2.399 1.00 0.00 H new ATOM 280 N ALA A 88 10.575 -8.723 0.761 1.00 0.00 N ATOM 281 CA ALA A 88 10.375 -9.163 2.136 1.00 0.00 C ATOM 282 C ALA A 88 11.003 -8.168 3.102 1.00 0.00 C ATOM 283 O ALA A 88 10.419 -7.835 4.135 1.00 0.00 O ATOM 284 CB ALA A 88 11.005 -10.543 2.338 1.00 0.00 C ATOM 0 H ALA A 88 11.095 -9.375 0.174 1.00 0.00 H new ATOM 0 HA ALA A 88 9.305 -9.223 2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 88 10.852 -10.866 3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.539 -11.258 1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 88 12.074 -10.489 2.130 1.00 0.00 H new ATOM 290 N LEU A 89 12.191 -7.687 2.760 1.00 0.00 N ATOM 291 CA LEU A 89 12.879 -6.721 3.605 1.00 0.00 C ATOM 292 C LEU A 89 12.091 -5.416 3.679 1.00 0.00 C ATOM 293 O LEU A 89 11.987 -4.801 4.736 1.00 0.00 O ATOM 294 CB LEU A 89 14.280 -6.446 3.055 1.00 0.00 C ATOM 295 CG LEU A 89 15.165 -7.691 3.224 1.00 0.00 C ATOM 296 CD1 LEU A 89 16.487 -7.473 2.477 1.00 0.00 C ATOM 297 CD2 LEU A 89 15.445 -7.964 4.719 1.00 0.00 C ATOM 0 H LEU A 89 12.694 -7.947 1.912 1.00 0.00 H new ATOM 0 HA LEU A 89 12.961 -7.139 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 89 14.219 -6.173 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 89 14.725 -5.600 3.578 1.00 0.00 H new ATOM 0 HG LEU A 89 14.645 -8.555 2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 89 17.120 -8.353 2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 89 16.284 -7.309 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 89 16.998 -6.602 2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 89 16.073 -8.850 4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 89 15.957 -7.107 5.156 1.00 0.00 H new ATOM 0 HD23 LEU A 89 14.503 -8.129 5.241 1.00 0.00 H new ATOM 309 N LYS A 90 11.533 -5.001 2.546 1.00 0.00 N ATOM 310 CA LYS A 90 10.757 -3.765 2.504 1.00 0.00 C ATOM 311 C LYS A 90 9.533 -3.877 3.404 1.00 0.00 C ATOM 312 O LYS A 90 9.172 -2.927 4.097 1.00 0.00 O ATOM 313 CB LYS A 90 10.313 -3.469 1.070 1.00 0.00 C ATOM 314 CG LYS A 90 11.527 -3.074 0.228 1.00 0.00 C ATOM 315 CD LYS A 90 11.084 -2.799 -1.210 1.00 0.00 C ATOM 316 CE LYS A 90 12.292 -2.357 -2.039 1.00 0.00 C ATOM 317 NZ LYS A 90 13.290 -3.463 -2.089 1.00 0.00 N ATOM 0 H LYS A 90 11.601 -5.494 1.656 1.00 0.00 H new ATOM 0 HA LYS A 90 11.387 -2.950 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 90 9.829 -4.346 0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 90 9.577 -2.665 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 90 12.002 -2.188 0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 90 12.269 -3.872 0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 90 10.640 -3.695 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 90 10.317 -2.025 -1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 90 11.977 -2.091 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 90 12.742 -1.466 -1.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 13.864 -3.374 -2.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 13.908 -3.411 -1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 12.795 -4.377 -2.096 1.00 0.00 H new ATOM 331 N MET A 91 8.898 -5.043 3.390 1.00 0.00 N ATOM 332 CA MET A 91 7.717 -5.259 4.213 1.00 0.00 C ATOM 333 C MET A 91 8.081 -5.157 5.691 1.00 0.00 C ATOM 334 O MET A 91 7.348 -4.562 6.480 1.00 0.00 O ATOM 335 CB MET A 91 7.117 -6.636 3.922 1.00 0.00 C ATOM 336 CG MET A 91 5.821 -6.811 4.716 1.00 0.00 C ATOM 337 SD MET A 91 5.089 -8.423 4.336 1.00 0.00 S ATOM 338 CE MET A 91 6.303 -9.453 5.200 1.00 0.00 C ATOM 0 H MET A 91 9.178 -5.844 2.824 1.00 0.00 H new ATOM 0 HA MET A 91 6.980 -4.492 3.974 1.00 0.00 H new ATOM 0 HB2 MET A 91 6.918 -6.739 2.855 1.00 0.00 H new ATOM 0 HB3 MET A 91 7.828 -7.417 4.191 1.00 0.00 H new ATOM 0 HG2 MET A 91 6.024 -6.735 5.784 1.00 0.00 H new ATOM 0 HG3 MET A 91 5.120 -6.014 4.467 1.00 0.00 H new ATOM 0 HE1 MET A 91 5.849 -10.408 5.462 1.00 0.00 H new ATOM 0 HE2 MET A 91 7.162 -9.625 4.551 1.00 0.00 H new ATOM 0 HE3 MET A 91 6.630 -8.946 6.108 1.00 0.00 H new ATOM 348 N SER A 92 9.216 -5.742 6.060 1.00 0.00 N ATOM 349 CA SER A 92 9.657 -5.707 7.450 1.00 0.00 C ATOM 350 C SER A 92 9.906 -4.270 7.901 1.00 0.00 C ATOM 351 O SER A 92 9.556 -3.897 9.019 1.00 0.00 O ATOM 352 CB SER A 92 10.935 -6.532 7.608 1.00 0.00 C ATOM 353 OG SER A 92 11.960 -5.971 6.799 1.00 0.00 O ATOM 0 H SER A 92 9.840 -6.240 5.425 1.00 0.00 H new ATOM 0 HA SER A 92 8.872 -6.133 8.075 1.00 0.00 H new ATOM 0 HB2 SER A 92 11.246 -6.545 8.652 1.00 0.00 H new ATOM 0 HB3 SER A 92 10.752 -7.566 7.317 1.00 0.00 H new ATOM 0 HG SER A 92 12.455 -5.302 7.316 1.00 0.00 H new ATOM 359 N GLU A 93 10.494 -3.461 7.024 1.00 0.00 N ATOM 360 CA GLU A 93 10.757 -2.063 7.356 1.00 0.00 C ATOM 361 C GLU A 93 9.447 -1.299 7.546 1.00 0.00 C ATOM 362 O GLU A 93 9.337 -0.450 8.431 1.00 0.00 O ATOM 363 CB GLU A 93 11.599 -1.399 6.251 1.00 0.00 C ATOM 364 CG GLU A 93 13.085 -1.739 6.439 1.00 0.00 C ATOM 365 CD GLU A 93 13.296 -3.247 6.458 1.00 0.00 C ATOM 366 OE1 GLU A 93 12.843 -3.876 7.400 1.00 0.00 O ATOM 367 OE2 GLU A 93 13.922 -3.750 5.539 1.00 0.00 O ATOM 0 H GLU A 93 10.794 -3.743 6.091 1.00 0.00 H new ATOM 0 HA GLU A 93 11.316 -2.033 8.291 1.00 0.00 H new ATOM 0 HB2 GLU A 93 11.262 -1.740 5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 93 11.460 -0.318 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 93 13.669 -1.296 5.633 1.00 0.00 H new ATOM 0 HG3 GLU A 93 13.447 -1.305 7.371 1.00 0.00 H new ATOM 573 N GLU A 107 -3.054 2.282 18.710 1.00 0.00 N ATOM 574 CA GLU A 107 -3.027 2.151 20.162 1.00 0.00 C ATOM 575 C GLU A 107 -2.636 3.473 20.813 1.00 0.00 C ATOM 576 O GLU A 107 -3.187 3.851 21.848 1.00 0.00 O ATOM 577 CB GLU A 107 -2.027 1.065 20.567 1.00 0.00 C ATOM 578 CG GLU A 107 -2.570 -0.306 20.162 1.00 0.00 C ATOM 579 CD GLU A 107 -1.512 -1.377 20.401 1.00 0.00 C ATOM 580 OE1 GLU A 107 -0.377 -1.012 20.661 1.00 0.00 O ATOM 581 OE2 GLU A 107 -1.851 -2.546 20.323 1.00 0.00 O ATOM 0 HA GLU A 107 -4.025 1.874 20.503 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -1.065 1.244 20.086 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -1.856 1.097 21.643 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -3.467 -0.535 20.737 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -2.858 -0.296 19.111 1.00 0.00 H new ATOM 588 N GLU A 108 -1.682 4.171 20.204 1.00 0.00 N ATOM 589 CA GLU A 108 -1.227 5.449 20.739 1.00 0.00 C ATOM 590 C GLU A 108 -2.361 6.472 20.724 1.00 0.00 C ATOM 591 O GLU A 108 -2.535 7.233 21.676 1.00 0.00 O ATOM 592 CB GLU A 108 -0.061 5.975 19.902 1.00 0.00 C ATOM 593 CG GLU A 108 1.173 5.103 20.134 1.00 0.00 C ATOM 594 CD GLU A 108 2.287 5.516 19.178 1.00 0.00 C ATOM 595 OE1 GLU A 108 2.006 6.284 18.273 1.00 0.00 O ATOM 596 OE2 GLU A 108 3.400 5.058 19.364 1.00 0.00 O ATOM 0 H GLU A 108 -1.213 3.876 19.348 1.00 0.00 H new ATOM 0 HA GLU A 108 -0.902 5.296 21.768 1.00 0.00 H new ATOM 0 HB2 GLU A 108 -0.328 5.971 18.845 1.00 0.00 H new ATOM 0 HB3 GLU A 108 0.156 7.009 20.172 1.00 0.00 H new ATOM 0 HG2 GLU A 108 1.511 5.203 21.165 1.00 0.00 H new ATOM 0 HG3 GLU A 108 0.921 4.053 19.981 1.00 0.00 H new ATOM 603 N LEU A 109 -3.133 6.480 19.643 1.00 0.00 N ATOM 604 CA LEU A 109 -4.249 7.413 19.526 1.00 0.00 C ATOM 605 C LEU A 109 -5.313 7.100 20.583 1.00 0.00 C ATOM 606 O LEU A 109 -5.920 8.006 21.152 1.00 0.00 O ATOM 607 CB LEU A 109 -4.867 7.342 18.110 1.00 0.00 C ATOM 608 CG LEU A 109 -4.192 8.352 17.162 1.00 0.00 C ATOM 609 CD1 LEU A 109 -2.740 7.948 16.903 1.00 0.00 C ATOM 610 CD2 LEU A 109 -4.952 8.376 15.835 1.00 0.00 C ATOM 0 H LEU A 109 -3.010 5.859 18.843 1.00 0.00 H new ATOM 0 HA LEU A 109 -3.875 8.423 19.691 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -4.757 6.334 17.711 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -5.936 7.548 18.165 1.00 0.00 H new ATOM 0 HG LEU A 109 -4.208 9.340 17.623 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -2.276 8.670 16.232 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -2.195 7.926 17.846 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -2.714 6.959 16.446 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -4.480 9.089 15.158 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -4.933 7.383 15.387 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -5.985 8.674 16.013 1.00 0.00 H new ATOM 622 N LEU A 110 -5.536 5.816 20.835 1.00 0.00 N ATOM 623 CA LEU A 110 -6.535 5.412 21.819 1.00 0.00 C ATOM 624 C LEU A 110 -6.165 5.945 23.200 1.00 0.00 C ATOM 625 O LEU A 110 -7.011 6.481 23.919 1.00 0.00 O ATOM 626 CB LEU A 110 -6.630 3.880 21.863 1.00 0.00 C ATOM 627 CG LEU A 110 -7.674 3.428 22.898 1.00 0.00 C ATOM 628 CD1 LEU A 110 -9.063 3.973 22.523 1.00 0.00 C ATOM 629 CD2 LEU A 110 -7.711 1.895 22.926 1.00 0.00 C ATOM 0 H LEU A 110 -5.047 5.046 20.379 1.00 0.00 H new ATOM 0 HA LEU A 110 -7.501 5.827 21.529 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -6.899 3.499 20.878 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -5.657 3.458 22.113 1.00 0.00 H new ATOM 0 HG LEU A 110 -7.402 3.813 23.881 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -9.794 3.647 23.263 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -9.032 5.062 22.499 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -9.348 3.597 21.541 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -8.448 1.562 23.657 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -7.983 1.520 21.939 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -6.728 1.512 23.202 1.00 0.00 H new ATOM 641 N ARG A 111 -4.898 5.802 23.565 1.00 0.00 N ATOM 642 CA ARG A 111 -4.439 6.272 24.866 1.00 0.00 C ATOM 643 C ARG A 111 -4.654 7.774 24.989 1.00 0.00 C ATOM 644 O ARG A 111 -5.051 8.271 26.045 1.00 0.00 O ATOM 645 CB ARG A 111 -2.956 5.948 25.046 1.00 0.00 C ATOM 646 CG ARG A 111 -2.779 4.438 25.204 1.00 0.00 C ATOM 647 CD ARG A 111 -1.294 4.116 25.373 1.00 0.00 C ATOM 648 NE ARG A 111 -1.105 2.676 25.518 1.00 0.00 N ATOM 649 CZ ARG A 111 -1.255 2.078 26.696 1.00 0.00 C ATOM 650 NH1 ARG A 111 -1.572 2.781 27.749 1.00 0.00 N ATOM 651 NH2 ARG A 111 -1.083 0.789 26.800 1.00 0.00 N ATOM 0 H ARG A 111 -4.177 5.370 22.987 1.00 0.00 H new ATOM 0 HA ARG A 111 -5.014 5.766 25.642 1.00 0.00 H new ATOM 0 HB2 ARG A 111 -2.388 6.303 24.186 1.00 0.00 H new ATOM 0 HB3 ARG A 111 -2.564 6.464 25.922 1.00 0.00 H new ATOM 0 HG2 ARG A 111 -3.340 4.083 26.069 1.00 0.00 H new ATOM 0 HG3 ARG A 111 -3.178 3.921 24.331 1.00 0.00 H new ATOM 0 HD2 ARG A 111 -0.735 4.479 24.510 1.00 0.00 H new ATOM 0 HD3 ARG A 111 -0.900 4.632 26.248 1.00 0.00 H new ATOM 0 HE ARG A 111 -0.853 2.119 24.701 1.00 0.00 H new ATOM 0 HH11 ARG A 111 -1.705 3.789 27.668 1.00 0.00 H new ATOM 0 HH12 ARG A 111 -1.687 2.322 28.653 1.00 0.00 H new ATOM 0 HH21 ARG A 111 -0.833 0.240 25.978 1.00 0.00 H new ATOM 0 HH22 ARG A 111 -1.198 0.330 27.704 1.00 0.00 H new ATOM 665 N LYS A 112 -4.394 8.494 23.906 1.00 0.00 N ATOM 666 CA LYS A 112 -4.571 9.937 23.910 1.00 0.00 C ATOM 667 C LYS A 112 -6.038 10.281 24.146 1.00 0.00 C ATOM 668 O LYS A 112 -6.355 11.257 24.823 1.00 0.00 O ATOM 669 CB LYS A 112 -4.109 10.546 22.581 1.00 0.00 C ATOM 670 CG LYS A 112 -3.978 12.079 22.721 1.00 0.00 C ATOM 671 CD LYS A 112 -2.589 12.454 23.279 1.00 0.00 C ATOM 672 CE LYS A 112 -1.567 12.538 22.137 1.00 0.00 C ATOM 673 NZ LYS A 112 -0.202 12.717 22.706 1.00 0.00 N ATOM 0 H LYS A 112 -4.063 8.106 23.023 1.00 0.00 H new ATOM 0 HA LYS A 112 -3.965 10.353 24.715 1.00 0.00 H new ATOM 0 HB2 LYS A 112 -3.151 10.116 22.288 1.00 0.00 H new ATOM 0 HB3 LYS A 112 -4.822 10.304 21.793 1.00 0.00 H new ATOM 0 HG2 LYS A 112 -4.127 12.553 21.751 1.00 0.00 H new ATOM 0 HG3 LYS A 112 -4.757 12.458 23.383 1.00 0.00 H new ATOM 0 HD2 LYS A 112 -2.644 13.410 23.800 1.00 0.00 H new ATOM 0 HD3 LYS A 112 -2.269 11.711 24.010 1.00 0.00 H new ATOM 0 HE2 LYS A 112 -1.605 11.631 21.533 1.00 0.00 H new ATOM 0 HE3 LYS A 112 -1.810 13.371 21.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 0.492 12.774 21.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 -0.171 13.594 23.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 0.028 11.908 23.318 1.00 0.00 H new ATOM 687 N ALA A 113 -6.932 9.477 23.576 1.00 0.00 N ATOM 688 CA ALA A 113 -8.360 9.722 23.731 1.00 0.00 C ATOM 689 C ALA A 113 -8.740 9.682 25.206 1.00 0.00 C ATOM 690 O ALA A 113 -9.497 10.527 25.680 1.00 0.00 O ATOM 691 CB ALA A 113 -9.159 8.661 22.968 1.00 0.00 C ATOM 0 H ALA A 113 -6.696 8.662 23.010 1.00 0.00 H new ATOM 0 HA ALA A 113 -8.592 10.707 23.327 1.00 0.00 H new ATOM 0 HB1 ALA A 113 -10.225 8.852 23.089 1.00 0.00 H new ATOM 0 HB2 ALA A 113 -8.901 8.702 21.910 1.00 0.00 H new ATOM 0 HB3 ALA A 113 -8.920 7.673 23.361 1.00 0.00 H new ATOM 697 N ILE A 114 -8.195 8.716 25.937 1.00 0.00 N ATOM 698 CA ILE A 114 -8.484 8.622 27.365 1.00 0.00 C ATOM 699 C ILE A 114 -7.967 9.874 28.086 1.00 0.00 C ATOM 700 O ILE A 114 -8.677 10.468 28.893 1.00 0.00 O ATOM 701 CB ILE A 114 -7.840 7.351 27.963 1.00 0.00 C ATOM 702 CG1 ILE A 114 -8.662 6.100 27.592 1.00 0.00 C ATOM 703 CG2 ILE A 114 -7.760 7.466 29.492 1.00 0.00 C ATOM 704 CD1 ILE A 114 -8.374 5.685 26.150 1.00 0.00 C ATOM 0 H ILE A 114 -7.564 8.001 25.576 1.00 0.00 H new ATOM 0 HA ILE A 114 -9.563 8.556 27.503 1.00 0.00 H new ATOM 0 HB ILE A 114 -6.836 7.255 27.551 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -8.417 5.282 28.269 1.00 0.00 H new ATOM 0 HG13 ILE A 114 -9.725 6.306 27.713 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -7.304 6.564 29.901 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -7.155 8.332 29.761 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -8.764 7.583 29.901 1.00 0.00 H new ATOM 0 HD11 ILE A 114 -8.961 4.801 25.902 1.00 0.00 H new ATOM 0 HD12 ILE A 114 -8.642 6.499 25.477 1.00 0.00 H new ATOM 0 HD13 ILE A 114 -7.313 5.459 26.041 1.00 0.00 H new ATOM 716 N ALA A 115 -6.734 10.265 27.781 1.00 0.00 N ATOM 717 CA ALA A 115 -6.135 11.446 28.403 1.00 0.00 C ATOM 718 C ALA A 115 -6.915 12.708 28.039 1.00 0.00 C ATOM 719 O ALA A 115 -7.087 13.605 28.864 1.00 0.00 O ATOM 720 CB ALA A 115 -4.677 11.596 27.964 1.00 0.00 C ATOM 0 H ALA A 115 -6.131 9.787 27.112 1.00 0.00 H new ATOM 0 HA ALA A 115 -6.172 11.313 29.484 1.00 0.00 H new ATOM 0 HB1 ALA A 115 -4.244 12.479 28.435 1.00 0.00 H new ATOM 0 HB2 ALA A 115 -4.114 10.712 28.264 1.00 0.00 H new ATOM 0 HB3 ALA A 115 -4.633 11.704 26.880 1.00 0.00 H new ATOM 726 N GLU A 116 -7.378 12.768 26.797 1.00 0.00 N ATOM 727 CA GLU A 116 -8.128 13.921 26.319 1.00 0.00 C ATOM 728 C GLU A 116 -9.422 14.090 27.110 1.00 0.00 C ATOM 729 O GLU A 116 -9.889 15.209 27.317 1.00 0.00 O ATOM 730 CB GLU A 116 -8.449 13.763 24.830 1.00 0.00 C ATOM 731 CG GLU A 116 -9.136 15.031 24.318 1.00 0.00 C ATOM 732 CD GLU A 116 -9.378 14.922 22.817 1.00 0.00 C ATOM 733 OE1 GLU A 116 -9.005 13.909 22.249 1.00 0.00 O ATOM 734 OE2 GLU A 116 -9.931 15.855 22.256 1.00 0.00 O ATOM 0 H GLU A 116 -7.247 12.032 26.103 1.00 0.00 H new ATOM 0 HA GLU A 116 -7.513 14.810 26.461 1.00 0.00 H new ATOM 0 HB2 GLU A 116 -7.534 13.580 24.267 1.00 0.00 H new ATOM 0 HB3 GLU A 116 -9.096 12.899 24.676 1.00 0.00 H new ATOM 0 HG2 GLU A 116 -10.083 15.177 24.838 1.00 0.00 H new ATOM 0 HG3 GLU A 116 -8.517 15.902 24.533 1.00 0.00 H new ATOM 741 N SER A 117 -10.008 12.979 27.541 1.00 0.00 N ATOM 742 CA SER A 117 -11.254 13.043 28.295 1.00 0.00 C ATOM 743 C SER A 117 -11.054 13.857 29.572 1.00 0.00 C ATOM 744 O SER A 117 -11.962 14.559 30.016 1.00 0.00 O ATOM 745 CB SER A 117 -11.723 11.633 28.661 1.00 0.00 C ATOM 746 OG SER A 117 -10.837 11.076 29.621 1.00 0.00 O ATOM 0 H SER A 117 -9.648 12.038 27.385 1.00 0.00 H new ATOM 0 HA SER A 117 -12.010 13.524 27.674 1.00 0.00 H new ATOM 0 HB2 SER A 117 -12.736 11.667 29.062 1.00 0.00 H new ATOM 0 HB3 SER A 117 -11.753 11.005 27.770 1.00 0.00 H new ATOM 0 HG SER A 117 -10.099 10.624 29.161 1.00 0.00 H new ATOM 771 N ASN A 119 -8.990 16.389 29.922 1.00 0.00 N ATOM 772 CA ASN A 119 -8.890 17.801 29.552 1.00 0.00 C ATOM 773 C ASN A 119 -10.196 18.303 28.941 1.00 0.00 C ATOM 774 O ASN A 119 -10.439 19.508 28.878 1.00 0.00 O ATOM 775 CB ASN A 119 -7.753 17.984 28.545 1.00 0.00 C ATOM 776 CG ASN A 119 -6.410 17.759 29.231 1.00 0.00 C ATOM 777 OD1 ASN A 119 -6.302 17.905 30.449 1.00 0.00 O ATOM 778 ND2 ASN A 119 -5.375 17.397 28.522 1.00 0.00 N ATOM 0 HA ASN A 119 -8.688 18.379 30.454 1.00 0.00 H new ATOM 0 HB2 ASN A 119 -7.871 17.283 27.719 1.00 0.00 H new ATOM 0 HB3 ASN A 119 -7.790 18.987 28.120 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -4.477 17.235 28.977 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -5.465 17.276 27.513 1.00 0.00 H new ATOM 785 N SER A 120 -11.034 17.370 28.500 1.00 0.00 N ATOM 786 CA SER A 120 -12.322 17.722 27.904 1.00 0.00 C ATOM 787 C SER A 120 -13.394 17.849 28.982 1.00 0.00 C ATOM 788 O SER A 120 -13.261 17.292 30.071 1.00 0.00 O ATOM 789 CB SER A 120 -12.740 16.663 26.885 1.00 0.00 C ATOM 790 OG SER A 120 -11.843 16.689 25.781 1.00 0.00 O ATOM 0 H SER A 120 -10.847 16.368 28.543 1.00 0.00 H new ATOM 0 HA SER A 120 -12.214 18.682 27.399 1.00 0.00 H new ATOM 0 HB2 SER A 120 -12.736 15.676 27.348 1.00 0.00 H new ATOM 0 HB3 SER A 120 -13.758 16.852 26.545 1.00 0.00 H new ATOM 0 HG SER A 120 -12.109 16.009 25.127 1.00 0.00 H new ATOM 796 N CYS A 121 -14.459 18.579 28.667 1.00 0.00 N ATOM 797 CA CYS A 121 -15.554 18.766 29.613 1.00 0.00 C ATOM 798 C CYS A 121 -16.395 17.493 29.696 1.00 0.00 C ATOM 799 O CYS A 121 -16.244 16.587 28.877 1.00 0.00 O ATOM 800 CB CYS A 121 -16.434 19.937 29.173 1.00 0.00 C ATOM 801 SG CYS A 121 -17.367 19.470 27.696 1.00 0.00 S ATOM 0 H CYS A 121 -14.587 19.048 27.770 1.00 0.00 H new ATOM 0 HA CYS A 121 -15.136 18.984 30.596 1.00 0.00 H new ATOM 0 HB2 CYS A 121 -17.118 20.213 29.976 1.00 0.00 H new ATOM 0 HB3 CYS A 121 -15.817 20.811 28.965 1.00 0.00 H new ATOM 0 HG CYS A 121 -18.186 18.503 27.988 1.00 0.00 H new ATOM 807 N ARG A 122 -17.264 17.420 30.700 1.00 0.00 N ATOM 808 CA ARG A 122 -18.105 16.240 30.885 1.00 0.00 C ATOM 809 C ARG A 122 -18.976 15.987 29.642 1.00 0.00 C ATOM 810 O ARG A 122 -19.355 16.939 28.958 1.00 0.00 O ATOM 811 CB ARG A 122 -18.999 16.435 32.115 1.00 0.00 C ATOM 812 CG ARG A 122 -19.701 17.794 32.032 1.00 0.00 C ATOM 813 CD ARG A 122 -20.606 17.974 33.253 1.00 0.00 C ATOM 814 NE ARG A 122 -21.228 19.294 33.237 1.00 0.00 N ATOM 815 CZ ARG A 122 -22.038 19.685 34.217 1.00 0.00 C ATOM 816 NH1 ARG A 122 -22.312 18.873 35.202 1.00 0.00 N ATOM 817 NH2 ARG A 122 -22.559 20.881 34.195 1.00 0.00 N ATOM 0 H ARG A 122 -17.404 18.156 31.392 1.00 0.00 H new ATOM 0 HA ARG A 122 -17.460 15.374 31.034 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -19.738 15.636 32.170 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -18.401 16.379 33.024 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -18.963 18.595 31.991 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -20.290 17.856 31.117 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -21.376 17.203 33.259 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -20.024 17.851 34.166 1.00 0.00 H new ATOM 0 HE ARG A 122 -21.038 19.928 32.461 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -21.905 17.938 35.220 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -22.933 19.174 35.953 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -22.345 21.516 33.426 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -23.180 21.181 34.947 1.00 0.00 H new ATOM 831 N PRO A 123 -19.315 14.745 29.327 1.00 0.00 N ATOM 832 CA PRO A 123 -20.170 14.435 28.130 1.00 0.00 C ATOM 833 C PRO A 123 -21.488 15.213 28.138 1.00 0.00 C ATOM 834 O PRO A 123 -22.092 15.419 29.192 1.00 0.00 O ATOM 835 CB PRO A 123 -20.441 12.928 28.256 1.00 0.00 C ATOM 836 CG PRO A 123 -19.291 12.399 29.039 1.00 0.00 C ATOM 837 CD PRO A 123 -18.928 13.500 30.036 1.00 0.00 C ATOM 0 HA PRO A 123 -19.676 14.716 27.200 1.00 0.00 H new ATOM 0 HB2 PRO A 123 -21.386 12.737 28.764 1.00 0.00 H new ATOM 0 HB3 PRO A 123 -20.504 12.454 27.276 1.00 0.00 H new ATOM 0 HG2 PRO A 123 -19.559 11.477 29.555 1.00 0.00 H new ATOM 0 HG3 PRO A 123 -18.448 12.167 28.388 1.00 0.00 H new ATOM 0 HD2 PRO A 123 -19.470 13.387 30.975 1.00 0.00 H new ATOM 0 HD3 PRO A 123 -17.865 13.489 30.278 1.00 0.00 H new ATOM 845 N SER A 124 -21.931 15.630 26.955 1.00 0.00 N ATOM 846 CA SER A 124 -23.183 16.370 26.839 1.00 0.00 C ATOM 847 C SER A 124 -24.370 15.449 27.106 1.00 0.00 C ATOM 848 O SER A 124 -24.251 14.228 27.019 1.00 0.00 O ATOM 849 CB SER A 124 -23.307 16.969 25.437 1.00 0.00 C ATOM 850 OG SER A 124 -23.493 15.921 24.495 1.00 0.00 O ATOM 0 H SER A 124 -21.447 15.470 26.072 1.00 0.00 H new ATOM 0 HA SER A 124 -23.182 17.172 27.577 1.00 0.00 H new ATOM 0 HB2 SER A 124 -24.147 17.662 25.398 1.00 0.00 H new ATOM 0 HB3 SER A 124 -22.411 17.540 25.192 1.00 0.00 H new ATOM 0 HG SER A 124 -23.575 16.301 23.595 1.00 0.00 H new ATOM 856 N ASP A 125 -25.514 16.045 27.431 1.00 0.00 N ATOM 857 CA ASP A 125 -26.717 15.267 27.710 1.00 0.00 C ATOM 858 C ASP A 125 -27.234 14.603 26.438 1.00 0.00 C ATOM 859 O ASP A 125 -27.413 15.258 25.412 1.00 0.00 O ATOM 860 CB ASP A 125 -27.801 16.177 28.293 1.00 0.00 C ATOM 861 CG ASP A 125 -28.977 15.338 28.788 1.00 0.00 C ATOM 862 OD1 ASP A 125 -29.068 14.189 28.389 1.00 0.00 O ATOM 863 OD2 ASP A 125 -29.763 15.858 29.563 1.00 0.00 O ATOM 0 H ASP A 125 -25.633 17.055 27.507 1.00 0.00 H new ATOM 0 HA ASP A 125 -26.467 14.490 28.433 1.00 0.00 H new ATOM 0 HB2 ASP A 125 -27.391 16.764 29.115 1.00 0.00 H new ATOM 0 HB3 ASP A 125 -28.141 16.883 27.535 1.00 0.00 H new ATOM 868 N ALA A 126 -27.476 13.299 26.513 1.00 0.00 N ATOM 869 CA ALA A 126 -27.971 12.551 25.361 1.00 0.00 C ATOM 870 C ALA A 126 -29.316 13.104 24.896 1.00 0.00 C ATOM 871 O ALA A 126 -29.610 13.121 23.701 1.00 0.00 O ATOM 872 CB ALA A 126 -28.125 11.072 25.721 1.00 0.00 C ATOM 0 H ALA A 126 -27.339 12.739 27.355 1.00 0.00 H new ATOM 0 HA ALA A 126 -27.248 12.655 24.552 1.00 0.00 H new ATOM 0 HB1 ALA A 126 -28.495 10.523 24.855 1.00 0.00 H new ATOM 0 HB2 ALA A 126 -27.158 10.668 26.021 1.00 0.00 H new ATOM 0 HB3 ALA A 126 -28.832 10.970 26.544 1.00 0.00 H new ATOM 878 N SER A 127 -30.129 13.549 25.847 1.00 0.00 N ATOM 879 CA SER A 127 -31.443 14.093 25.521 1.00 0.00 C ATOM 880 C SER A 127 -31.320 15.505 24.955 1.00 0.00 C ATOM 881 O SER A 127 -32.282 16.052 24.417 1.00 0.00 O ATOM 882 CB SER A 127 -32.317 14.119 26.775 1.00 0.00 C ATOM 883 OG SER A 127 -31.783 15.053 27.703 1.00 0.00 O ATOM 0 H SER A 127 -29.905 13.545 26.842 1.00 0.00 H new ATOM 0 HA SER A 127 -31.902 13.454 24.766 1.00 0.00 H new ATOM 0 HB2 SER A 127 -33.339 14.393 26.514 1.00 0.00 H new ATOM 0 HB3 SER A 127 -32.358 13.127 27.224 1.00 0.00 H new ATOM 0 HG SER A 127 -32.125 14.855 28.600 1.00 0.00 H new ATOM 889 N ALA A 128 -30.130 16.087 25.079 1.00 0.00 N ATOM 890 CA ALA A 128 -29.882 17.435 24.573 1.00 0.00 C ATOM 891 C ALA A 128 -30.472 18.477 25.521 1.00 0.00 C ATOM 892 O ALA A 128 -30.469 19.672 25.228 1.00 0.00 O ATOM 893 CB ALA A 128 -30.486 17.595 23.167 1.00 0.00 C ATOM 0 H ALA A 128 -29.324 15.648 25.524 1.00 0.00 H new ATOM 0 HA ALA A 128 -28.805 17.590 24.513 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -30.294 18.604 22.801 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -30.031 16.871 22.491 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -31.561 17.423 23.211 1.00 0.00 H new ATOM 899 N THR A 129 -30.978 18.012 26.660 1.00 0.00 N ATOM 900 CA THR A 129 -31.569 18.911 27.643 1.00 0.00 C ATOM 901 C THR A 129 -30.480 19.609 28.452 1.00 0.00 C ATOM 902 O THR A 129 -29.362 19.107 28.568 1.00 0.00 O ATOM 903 CB THR A 129 -32.485 18.125 28.585 1.00 0.00 C ATOM 904 OG1 THR A 129 -31.713 17.182 29.316 1.00 0.00 O ATOM 905 CG2 THR A 129 -33.552 17.391 27.770 1.00 0.00 C ATOM 0 H THR A 129 -30.990 17.026 26.922 1.00 0.00 H new ATOM 0 HA THR A 129 -32.153 19.665 27.115 1.00 0.00 H new ATOM 0 HB THR A 129 -32.970 18.813 29.277 1.00 0.00 H new ATOM 0 HG1 THR A 129 -31.283 16.559 28.694 1.00 0.00 H new ATOM 0 HG21 THR A 129 -34.203 16.832 28.442 1.00 0.00 H new ATOM 0 HG22 THR A 129 -34.144 18.115 27.210 1.00 0.00 H new ATOM 0 HG23 THR A 129 -33.070 16.702 27.076 1.00 0.00 H new