USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 11 HIS : no HD1:sc= 0.689 K(o=0.85,f=-16!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -106:sc= 0.163 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 92:sc= 1.11 USER MOD Single : A 17 HIS :FLIP no HE2:sc= 0.00498 F(o=-0.64,f=0.005) USER MOD Single : A 21 THR OG1 : rot -86:sc= 0.911 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -7.958 4.156 12.875 1.00 0.00 N ATOM 97 CA PHE A 6 -6.867 5.139 12.920 1.00 0.00 C ATOM 98 C PHE A 6 -5.956 4.910 14.132 1.00 0.00 C ATOM 99 O PHE A 6 -4.738 5.052 14.034 1.00 0.00 O ATOM 100 CB PHE A 6 -7.443 6.562 12.957 1.00 0.00 C ATOM 101 CG PHE A 6 -7.920 6.952 11.574 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.002 7.199 10.581 1.00 0.00 C ATOM 103 CD2 PHE A 6 -9.265 7.063 11.310 1.00 0.00 C ATOM 104 CE1 PHE A 6 -7.428 7.557 9.324 1.00 0.00 C ATOM 105 CE2 PHE A 6 -9.691 7.422 10.053 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.773 7.669 9.060 1.00 0.00 C ATOM 0 HA PHE A 6 -6.266 5.015 12.020 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.270 6.612 13.666 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.684 7.264 13.302 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.946 7.112 10.789 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.986 6.868 12.090 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.707 7.750 8.544 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.747 7.510 9.846 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.108 7.951 8.073 1.00 0.00 H new ATOM 116 N ARG A 7 -6.556 4.551 15.267 1.00 0.00 N ATOM 117 CA ARG A 7 -5.794 4.301 16.495 1.00 0.00 C ATOM 118 C ARG A 7 -4.863 3.091 16.335 1.00 0.00 C ATOM 119 O ARG A 7 -3.709 3.123 16.767 1.00 0.00 O ATOM 120 CB ARG A 7 -6.765 4.069 17.661 1.00 0.00 C ATOM 121 CG ARG A 7 -5.986 3.901 18.971 1.00 0.00 C ATOM 122 CD ARG A 7 -6.969 3.671 20.119 1.00 0.00 C ATOM 123 NE ARG A 7 -6.255 3.674 21.397 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.885 3.524 22.557 1.00 0.00 C ATOM 125 NH1 ARG A 7 -8.181 3.370 22.581 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.208 3.531 23.673 1.00 0.00 N ATOM 0 H ARG A 7 -7.564 4.427 15.364 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.175 5.174 16.701 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.453 4.910 17.744 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.368 3.181 17.471 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.298 3.059 18.893 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.384 4.788 19.165 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.732 4.450 20.117 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.484 2.720 19.983 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.242 3.795 21.397 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.710 3.365 21.709 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.664 3.255 23.472 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.195 3.652 23.654 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.692 3.416 24.564 1.00 0.00 H new ATOM 140 N GLY A 8 -5.376 2.033 15.703 1.00 0.00 N ATOM 141 CA GLY A 8 -4.598 0.808 15.471 1.00 0.00 C ATOM 142 C GLY A 8 -3.391 1.062 14.563 1.00 0.00 C ATOM 143 O GLY A 8 -2.334 0.467 14.749 1.00 0.00 O ATOM 0 H GLY A 8 -6.329 1.997 15.341 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.256 0.408 16.426 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.239 0.051 15.020 1.00 0.00 H new ATOM 147 N ILE A 9 -3.553 1.979 13.607 1.00 0.00 N ATOM 148 CA ILE A 9 -2.458 2.336 12.692 1.00 0.00 C ATOM 149 C ILE A 9 -1.312 3.005 13.462 1.00 0.00 C ATOM 150 O ILE A 9 -0.140 2.689 13.255 1.00 0.00 O ATOM 151 CB ILE A 9 -2.974 3.272 11.587 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.917 2.492 10.663 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.792 3.802 10.764 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.723 3.465 9.795 1.00 0.00 C ATOM 0 H ILE A 9 -4.423 2.486 13.444 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.079 1.424 12.231 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.505 4.108 12.042 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.342 1.817 10.029 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.593 1.875 11.256 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.162 4.465 9.982 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.113 4.352 11.415 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.261 2.966 10.310 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.390 2.903 9.142 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.311 4.122 10.435 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.042 4.063 9.190 1.00 0.00 H new ATOM 166 N VAL A 10 -1.673 3.927 14.355 1.00 0.00 N ATOM 167 CA VAL A 10 -0.687 4.648 15.168 1.00 0.00 C ATOM 168 C VAL A 10 0.074 3.697 16.101 1.00 0.00 C ATOM 169 O VAL A 10 1.293 3.792 16.231 1.00 0.00 O ATOM 170 CB VAL A 10 -1.383 5.739 15.995 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.361 6.424 16.908 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.997 6.787 15.060 1.00 0.00 C ATOM 0 H VAL A 10 -2.641 4.194 14.535 1.00 0.00 H new ATOM 0 HA VAL A 10 0.033 5.107 14.490 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.167 5.281 16.597 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.857 7.198 17.494 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.079 5.687 17.580 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.424 6.876 16.301 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.489 7.559 15.652 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.211 7.240 14.455 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.727 6.309 14.407 1.00 0.00 H new ATOM 182 N HIS A 11 -0.649 2.772 16.735 1.00 0.00 N ATOM 183 CA HIS A 11 -0.021 1.802 17.643 1.00 0.00 C ATOM 184 C HIS A 11 0.896 0.845 16.861 1.00 0.00 C ATOM 185 O HIS A 11 2.007 0.532 17.299 1.00 0.00 O ATOM 186 CB HIS A 11 -1.100 1.013 18.392 1.00 0.00 C ATOM 187 CG HIS A 11 -0.491 0.327 19.587 1.00 0.00 C ATOM 188 ND1 HIS A 11 0.011 1.034 20.669 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.313 -1.000 19.891 1.00 0.00 C ATOM 190 CE1 HIS A 11 0.463 0.137 21.564 1.00 0.00 C ATOM 191 NE2 HIS A 11 0.290 -1.117 21.140 1.00 0.00 N ATOM 0 H HIS A 11 -1.660 2.672 16.640 1.00 0.00 H new ATOM 0 HA HIS A 11 0.588 2.344 18.367 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.897 1.683 18.713 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.551 0.276 17.728 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.598 -1.827 19.257 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.911 0.400 22.511 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.545 -1.976 21.627 1.00 0.00 H new ATOM 199 N VAL A 12 0.423 0.391 15.697 1.00 0.00 N ATOM 200 CA VAL A 12 1.214 -0.515 14.853 1.00 0.00 C ATOM 201 C VAL A 12 2.512 0.170 14.404 1.00 0.00 C ATOM 202 O VAL A 12 3.595 -0.405 14.515 1.00 0.00 O ATOM 203 CB VAL A 12 0.394 -0.943 13.623 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.313 -1.578 12.574 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.659 -1.976 14.036 1.00 0.00 C ATOM 0 H VAL A 12 -0.493 0.631 15.319 1.00 0.00 H new ATOM 0 HA VAL A 12 1.468 -1.400 15.436 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.090 -0.061 13.205 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.724 -1.878 11.707 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.068 -0.855 12.267 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.802 -2.454 13.001 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.237 -2.276 13.162 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.165 -2.849 14.461 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.326 -1.539 14.779 1.00 0.00 H new ATOM 215 N GLY A 13 2.397 1.415 13.924 1.00 0.00 N ATOM 216 CA GLY A 13 3.572 2.185 13.485 1.00 0.00 C ATOM 217 C GLY A 13 4.514 2.464 14.656 1.00 0.00 C ATOM 218 O GLY A 13 5.733 2.374 14.523 1.00 0.00 O ATOM 0 H GLY A 13 1.510 1.909 13.829 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.104 1.633 12.710 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.249 3.127 13.041 1.00 0.00 H new ATOM 222 N LYS A 14 3.926 2.780 15.808 1.00 0.00 N ATOM 223 CA LYS A 14 4.693 3.052 17.028 1.00 0.00 C ATOM 224 C LYS A 14 5.484 1.812 17.457 1.00 0.00 C ATOM 225 O LYS A 14 6.646 1.905 17.852 1.00 0.00 O ATOM 226 CB LYS A 14 3.730 3.462 18.152 1.00 0.00 C ATOM 227 CG LYS A 14 4.523 3.815 19.415 1.00 0.00 C ATOM 228 CD LYS A 14 3.555 4.170 20.550 1.00 0.00 C ATOM 229 CE LYS A 14 2.921 2.888 21.108 1.00 0.00 C ATOM 230 NZ LYS A 14 1.451 3.088 21.293 1.00 0.00 N ATOM 0 H LYS A 14 2.916 2.855 15.925 1.00 0.00 H new ATOM 0 HA LYS A 14 5.397 3.860 16.828 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.132 4.317 17.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.036 2.648 18.363 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.151 2.974 19.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.189 4.655 19.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.086 4.699 21.341 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.779 4.841 20.183 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.101 2.056 20.427 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.384 2.627 22.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.239 3.188 22.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.152 3.947 20.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.938 2.267 20.912 1.00 0.00 H new ATOM 244 N THR A 15 4.838 0.653 17.352 1.00 0.00 N ATOM 245 CA THR A 15 5.462 -0.624 17.709 1.00 0.00 C ATOM 246 C THR A 15 6.642 -0.942 16.782 1.00 0.00 C ATOM 247 O THR A 15 7.698 -1.383 17.235 1.00 0.00 O ATOM 248 CB THR A 15 4.421 -1.749 17.651 1.00 0.00 C ATOM 249 OG1 THR A 15 3.247 -1.333 18.341 1.00 0.00 O ATOM 250 CG2 THR A 15 4.983 -2.991 18.342 1.00 0.00 C ATOM 0 H THR A 15 3.877 0.569 17.021 1.00 0.00 H new ATOM 0 HA THR A 15 5.847 -0.544 18.726 1.00 0.00 H new ATOM 0 HB THR A 15 4.184 -1.976 16.612 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.630 -0.908 17.710 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.246 -3.794 18.303 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.893 -3.309 17.834 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.210 -2.757 19.382 1.00 0.00 H new ATOM 258 N ILE A 16 6.448 -0.704 15.482 1.00 0.00 N ATOM 259 CA ILE A 16 7.501 -0.958 14.487 1.00 0.00 C ATOM 260 C ILE A 16 8.722 -0.068 14.752 1.00 0.00 C ATOM 261 O ILE A 16 9.860 -0.538 14.718 1.00 0.00 O ATOM 262 CB ILE A 16 6.953 -0.702 13.074 1.00 0.00 C ATOM 263 CG1 ILE A 16 5.905 -1.770 12.734 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.093 -0.774 12.049 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.113 -1.342 11.494 1.00 0.00 C ATOM 0 H ILE A 16 5.579 -0.338 15.093 1.00 0.00 H new ATOM 0 HA ILE A 16 7.814 -1.999 14.566 1.00 0.00 H new ATOM 0 HB ILE A 16 6.499 0.289 13.041 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.393 -2.727 12.553 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.229 -1.912 13.578 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.696 -0.592 11.050 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.843 -0.019 12.285 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.551 -1.763 12.083 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.370 -2.103 11.256 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.611 -0.395 11.692 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.793 -1.223 10.651 1.00 0.00 H new ATOM 277 N HIS A 17 8.476 1.217 15.021 1.00 0.00 N ATOM 278 CA HIS A 17 9.561 2.167 15.297 1.00 0.00 C ATOM 279 C HIS A 17 10.314 1.793 16.579 1.00 0.00 C ATOM 280 O HIS A 17 11.542 1.907 16.645 1.00 0.00 O ATOM 281 CB HIS A 17 8.992 3.585 15.429 1.00 0.00 C ATOM 282 CG HIS A 17 8.663 4.128 14.066 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.469 4.444 13.466 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 9.645 4.431 13.137 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 7.705 4.936 12.185 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 9.032 4.907 12.038 1.00 0.00 N flip ATOM 0 H HIS A 17 7.541 1.623 15.054 1.00 0.00 H new ATOM 0 HA HIS A 17 10.263 2.129 14.464 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.097 3.572 16.051 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.715 4.233 15.924 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.549 4.335 13.894 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.710 4.308 13.271 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.972 5.269 11.465 1.00 0.00 H new ATOM 294 N ARG A 18 9.574 1.342 17.594 1.00 0.00 N ATOM 295 CA ARG A 18 10.184 0.944 18.866 1.00 0.00 C ATOM 296 C ARG A 18 11.089 -0.280 18.661 1.00 0.00 C ATOM 297 O ARG A 18 12.197 -0.341 19.187 1.00 0.00 O ATOM 298 CB ARG A 18 9.093 0.625 19.900 1.00 0.00 C ATOM 299 CG ARG A 18 9.519 1.142 21.281 1.00 0.00 C ATOM 300 CD ARG A 18 10.407 0.115 21.991 1.00 0.00 C ATOM 301 NE ARG A 18 11.817 0.388 21.686 1.00 0.00 N ATOM 302 CZ ARG A 18 12.574 1.188 22.430 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.065 1.780 23.476 1.00 0.00 N ATOM 304 NH2 ARG A 18 13.825 1.380 22.116 1.00 0.00 N ATOM 0 H ARG A 18 8.559 1.243 17.562 1.00 0.00 H new ATOM 0 HA ARG A 18 10.790 1.771 19.236 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.151 1.087 19.603 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.921 -0.451 19.941 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.058 2.083 21.173 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.636 1.348 21.886 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.242 0.159 23.068 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.143 -0.893 21.669 1.00 0.00 H new ATOM 0 HE ARG A 18 12.234 -0.056 20.868 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.087 1.629 23.722 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.645 2.394 24.047 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.223 0.916 21.299 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.406 1.994 22.687 1.00 0.00 H new ATOM 318 N LEU A 19 10.601 -1.255 17.892 1.00 0.00 N ATOM 319 CA LEU A 19 11.370 -2.476 17.625 1.00 0.00 C ATOM 320 C LEU A 19 12.650 -2.161 16.838 1.00 0.00 C ATOM 321 O LEU A 19 13.722 -2.682 17.145 1.00 0.00 O ATOM 322 CB LEU A 19 10.501 -3.476 16.845 1.00 0.00 C ATOM 323 CG LEU A 19 11.274 -4.781 16.613 1.00 0.00 C ATOM 324 CD1 LEU A 19 11.468 -5.511 17.944 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.488 -5.679 15.654 1.00 0.00 C ATOM 0 H LEU A 19 9.684 -1.226 17.445 1.00 0.00 H new ATOM 0 HA LEU A 19 11.661 -2.916 18.579 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.584 -3.681 17.398 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.206 -3.044 15.888 1.00 0.00 H new ATOM 0 HG LEU A 19 12.248 -4.548 16.182 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.017 -6.437 17.774 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.030 -4.876 18.629 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.495 -5.741 18.378 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.038 -6.606 15.490 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.513 -5.907 16.086 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.352 -5.164 14.703 1.00 0.00 H new ATOM 337 N VAL A 20 12.524 -1.300 15.827 1.00 0.00 N ATOM 338 CA VAL A 20 13.673 -0.911 15.001 1.00 0.00 C ATOM 339 C VAL A 20 14.711 -0.128 15.819 1.00 0.00 C ATOM 340 O VAL A 20 15.908 -0.411 15.751 1.00 0.00 O ATOM 341 CB VAL A 20 13.193 -0.059 13.815 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.395 0.537 13.074 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.396 -0.932 12.840 1.00 0.00 C ATOM 0 H VAL A 20 11.644 -0.860 15.560 1.00 0.00 H new ATOM 0 HA VAL A 20 14.150 -1.819 14.633 1.00 0.00 H new ATOM 0 HB VAL A 20 12.563 0.745 14.196 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.044 1.139 12.236 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.968 1.165 13.756 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.029 -0.268 12.702 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.058 -0.324 12.001 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.030 -1.738 12.472 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.532 -1.355 13.353 1.00 0.00 H new ATOM 353 N THR A 21 14.239 0.850 16.594 1.00 0.00 N ATOM 354 CA THR A 21 15.120 1.672 17.432 1.00 0.00 C ATOM 355 C THR A 21 15.622 0.903 18.661 1.00 0.00 C ATOM 356 O THR A 21 14.831 0.488 19.510 1.00 0.00 O ATOM 357 CB THR A 21 14.374 2.936 17.884 1.00 0.00 C ATOM 358 OG1 THR A 21 13.079 2.590 18.357 1.00 0.00 O ATOM 359 CG2 THR A 21 14.236 3.903 16.709 1.00 0.00 C ATOM 0 H THR A 21 13.251 1.094 16.660 1.00 0.00 H new ATOM 0 HA THR A 21 15.988 1.945 16.832 1.00 0.00 H new ATOM 0 HB THR A 21 14.940 3.412 18.685 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.453 2.558 17.603 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.706 4.798 17.035 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.226 4.179 16.347 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.677 3.422 15.906 1.00 0.00 H new ATOM 367 N GLY A 22 16.938 0.723 18.769 1.00 0.00 N ATOM 368 CA GLY A 22 17.513 0.002 19.911 1.00 0.00 C ATOM 369 C GLY A 22 18.582 -0.983 19.446 1.00 0.00 C ATOM 370 O GLY A 22 19.732 -0.902 19.868 1.00 0.00 O ATOM 0 H GLY A 22 17.621 1.060 18.091 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.948 0.712 20.614 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.726 -0.532 20.443 1.00 0.00 H new