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 14 LYS NZ :NH3+ 165:sc= 0.907 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0.302 K(o=2.1,f=-15!) USER MOD Set 1.3: A 21 THR OG1 : rot 100:sc= 0.911 USER MOD Set 2.1: A 11 HIS :FLIP no HE2:sc= -0.0347 F(o=-0.89,f=0.87) USER MOD Set 2.2: A 15 THR OG1 : rot 88:sc= 0.907 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -7.991 4.026 12.972 1.00 0.00 N ATOM 97 CA PHE A 6 -6.874 4.976 12.999 1.00 0.00 C ATOM 98 C PHE A 6 -5.928 4.668 14.168 1.00 0.00 C ATOM 99 O PHE A 6 -4.707 4.737 14.032 1.00 0.00 O ATOM 100 CB PHE A 6 -7.411 6.410 13.118 1.00 0.00 C ATOM 101 CG PHE A 6 -6.284 7.393 12.882 1.00 0.00 C ATOM 102 CD1 PHE A 6 -5.862 7.651 11.599 1.00 0.00 C ATOM 103 CD2 PHE A 6 -5.675 8.018 13.945 1.00 0.00 C ATOM 104 CE1 PHE A 6 -4.831 8.534 11.380 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.644 8.901 13.725 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.222 9.159 12.443 1.00 0.00 C ATOM 0 HA PHE A 6 -6.313 4.879 12.069 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.208 6.573 12.392 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.843 6.567 14.106 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.340 7.160 10.764 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.007 7.815 14.953 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.499 8.737 10.372 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.166 9.392 14.560 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.412 9.852 12.270 1.00 0.00 H new ATOM 116 N ARG A 7 -6.512 4.331 15.316 1.00 0.00 N ATOM 117 CA ARG A 7 -5.731 4.012 16.516 1.00 0.00 C ATOM 118 C ARG A 7 -4.822 2.802 16.277 1.00 0.00 C ATOM 119 O ARG A 7 -3.656 2.801 16.675 1.00 0.00 O ATOM 120 CB ARG A 7 -6.665 3.713 17.696 1.00 0.00 C ATOM 121 CG ARG A 7 -5.824 3.492 18.959 1.00 0.00 C ATOM 122 CD ARG A 7 -6.724 3.089 20.129 1.00 0.00 C ATOM 123 NE ARG A 7 -5.944 3.043 21.369 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.088 2.062 21.638 1.00 0.00 C ATOM 125 NH1 ARG A 7 -4.913 1.095 20.781 1.00 0.00 N ATOM 126 NH2 ARG A 7 -4.422 2.068 22.761 1.00 0.00 N ATOM 0 H ARG A 7 -7.522 4.271 15.444 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.112 4.879 16.748 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.358 4.541 17.846 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.266 2.828 17.485 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.080 2.716 18.778 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.280 4.403 19.206 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.543 3.801 20.231 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.172 2.114 19.935 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.062 3.792 22.051 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.433 1.091 19.904 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.256 0.343 20.988 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.559 2.825 23.431 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.765 1.316 22.968 1.00 0.00 H new ATOM 140 N GLY A 8 -5.360 1.779 15.610 1.00 0.00 N ATOM 141 CA GLY A 8 -4.595 0.566 15.303 1.00 0.00 C ATOM 142 C GLY A 8 -3.416 0.861 14.372 1.00 0.00 C ATOM 143 O GLY A 8 -2.354 0.257 14.500 1.00 0.00 O ATOM 0 H GLY A 8 -6.322 1.765 15.272 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.226 0.124 16.229 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.251 -0.170 14.838 1.00 0.00 H new ATOM 147 N ILE A 9 -3.608 1.816 13.458 1.00 0.00 N ATOM 148 CA ILE A 9 -2.544 2.213 12.523 1.00 0.00 C ATOM 149 C ILE A 9 -1.383 2.856 13.290 1.00 0.00 C ATOM 150 O ILE A 9 -0.214 2.563 13.037 1.00 0.00 O ATOM 151 CB ILE A 9 -3.096 3.199 11.482 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.094 2.472 10.574 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.947 3.748 10.627 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.885 3.491 9.746 1.00 0.00 C ATOM 0 H ILE A 9 -4.483 2.327 13.343 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.179 1.324 12.008 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.593 4.023 11.995 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.564 1.786 9.913 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.776 1.872 11.176 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.343 4.447 9.890 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.231 4.263 11.267 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.449 2.925 10.115 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.592 2.967 9.103 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.428 4.159 10.414 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.198 4.072 9.131 1.00 0.00 H new ATOM 166 N VAL A 10 -1.725 3.733 14.230 1.00 0.00 N ATOM 167 CA VAL A 10 -0.722 4.417 15.048 1.00 0.00 C ATOM 168 C VAL A 10 0.012 3.431 15.966 1.00 0.00 C ATOM 169 O VAL A 10 1.229 3.514 16.128 1.00 0.00 O ATOM 170 CB VAL A 10 -1.386 5.519 15.886 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.343 6.170 16.801 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.971 6.585 14.956 1.00 0.00 C ATOM 0 H VAL A 10 -2.689 3.988 14.446 1.00 0.00 H new ATOM 0 HA VAL A 10 0.010 4.866 14.377 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.180 5.081 16.490 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.817 6.952 17.395 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.080 5.416 17.465 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.451 6.606 16.195 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.442 7.367 15.551 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.174 7.019 14.352 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.714 6.129 14.302 1.00 0.00 H new ATOM 182 N HIS A 11 -0.738 2.502 16.566 1.00 0.00 N ATOM 183 CA HIS A 11 -0.150 1.508 17.473 1.00 0.00 C ATOM 184 C HIS A 11 0.874 0.621 16.748 1.00 0.00 C ATOM 185 O HIS A 11 2.008 0.470 17.209 1.00 0.00 O ATOM 186 CB HIS A 11 -1.269 0.635 18.062 1.00 0.00 C ATOM 187 CG HIS A 11 -0.760 -0.109 19.268 1.00 0.00 C ATOM 188 ND1 HIS A 11 0.357 -0.881 19.469 1.00 0.00 N flip ATOM 189 CD2 HIS A 11 -1.433 -0.097 20.479 1.00 0.00 C flip ATOM 190 CE1 HIS A 11 0.380 -1.340 20.782 1.00 0.00 C flip ATOM 191 NE2 HIS A 11 -0.722 -0.839 21.347 1.00 0.00 N flip ATOM 0 H HIS A 11 -1.747 2.416 16.442 1.00 0.00 H new ATOM 0 HA HIS A 11 0.372 2.037 18.270 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.119 1.258 18.341 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.624 -0.071 17.312 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.063 -1.087 18.763 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.360 0.415 20.688 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.128 -1.967 21.245 1.00 0.00 H new ATOM 199 N VAL A 12 0.477 0.030 15.617 1.00 0.00 N ATOM 200 CA VAL A 12 1.389 -0.841 14.861 1.00 0.00 C ATOM 201 C VAL A 12 2.600 -0.055 14.348 1.00 0.00 C ATOM 202 O VAL A 12 3.726 -0.543 14.409 1.00 0.00 O ATOM 203 CB VAL A 12 0.671 -1.544 13.696 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.470 -2.412 14.238 1.00 0.00 C ATOM 205 CG2 VAL A 12 0.097 -0.522 12.713 1.00 0.00 C ATOM 0 H VAL A 12 -0.452 0.134 15.208 1.00 0.00 H new ATOM 0 HA VAL A 12 1.741 -1.611 15.547 1.00 0.00 H new ATOM 0 HB VAL A 12 1.398 -2.166 13.174 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.975 -2.908 13.409 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.065 -3.162 14.917 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.182 -1.784 14.774 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.406 -1.043 11.898 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.618 0.118 13.230 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.905 0.088 12.309 1.00 0.00 H new ATOM 215 N GLY A 13 2.370 1.168 13.864 1.00 0.00 N ATOM 216 CA GLY A 13 3.461 2.011 13.362 1.00 0.00 C ATOM 217 C GLY A 13 4.461 2.342 14.470 1.00 0.00 C ATOM 218 O GLY A 13 5.670 2.205 14.290 1.00 0.00 O ATOM 0 H GLY A 13 1.446 1.595 13.809 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.974 1.499 12.547 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.051 2.934 12.951 1.00 0.00 H new ATOM 222 N LYS A 14 3.946 2.782 15.619 1.00 0.00 N ATOM 223 CA LYS A 14 4.811 3.125 16.752 1.00 0.00 C ATOM 224 C LYS A 14 5.538 1.874 17.266 1.00 0.00 C ATOM 225 O LYS A 14 6.699 1.941 17.665 1.00 0.00 O ATOM 226 CB LYS A 14 4.003 3.785 17.879 1.00 0.00 C ATOM 227 CG LYS A 14 4.960 4.329 18.951 1.00 0.00 C ATOM 228 CD LYS A 14 5.739 5.531 18.396 1.00 0.00 C ATOM 229 CE LYS A 14 6.841 5.934 19.379 1.00 0.00 C ATOM 230 NZ LYS A 14 7.936 6.636 18.642 1.00 0.00 N ATOM 0 H LYS A 14 2.948 2.909 15.790 1.00 0.00 H new ATOM 0 HA LYS A 14 5.556 3.843 16.409 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.394 4.594 17.477 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.319 3.061 18.322 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.397 4.627 19.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.653 3.548 19.262 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.176 5.278 17.430 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.062 6.369 18.230 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.433 6.585 20.152 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.235 5.051 19.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.551 7.128 19.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.496 5.941 18.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.524 7.328 17.984 1.00 0.00 H new ATOM 244 N THR A 15 4.848 0.732 17.225 1.00 0.00 N ATOM 245 CA THR A 15 5.439 -0.544 17.659 1.00 0.00 C ATOM 246 C THR A 15 6.644 -0.893 16.778 1.00 0.00 C ATOM 247 O THR A 15 7.693 -1.304 17.273 1.00 0.00 O ATOM 248 CB THR A 15 4.393 -1.664 17.597 1.00 0.00 C ATOM 249 OG1 THR A 15 3.210 -1.252 18.271 1.00 0.00 O ATOM 250 CG2 THR A 15 4.944 -2.918 18.276 1.00 0.00 C ATOM 0 H THR A 15 3.884 0.660 16.898 1.00 0.00 H new ATOM 0 HA THR A 15 5.776 -0.441 18.690 1.00 0.00 H new ATOM 0 HB THR A 15 4.164 -1.881 16.554 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.627 -0.773 17.645 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.200 -3.713 18.231 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.851 -3.240 17.764 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.175 -2.696 19.318 1.00 0.00 H new ATOM 258 N ILE A 16 6.487 -0.682 15.468 1.00 0.00 N ATOM 259 CA ILE A 16 7.577 -0.935 14.516 1.00 0.00 C ATOM 260 C ILE A 16 8.750 0.001 14.829 1.00 0.00 C ATOM 261 O ILE A 16 9.904 -0.422 14.865 1.00 0.00 O ATOM 262 CB ILE A 16 7.086 -0.722 13.076 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.098 -1.837 12.714 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.275 -0.767 12.108 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.329 -1.465 11.442 1.00 0.00 C ATOM 0 H ILE A 16 5.625 -0.340 15.044 1.00 0.00 H new ATOM 0 HA ILE A 16 7.909 -1.969 14.612 1.00 0.00 H new ATOM 0 HB ILE A 16 6.597 0.249 13.000 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.634 -2.774 12.564 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.401 -1.997 13.536 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.920 -0.615 11.089 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.984 0.019 12.366 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.767 -1.737 12.180 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.630 -2.263 11.193 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.779 -0.539 11.607 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.031 -1.328 10.619 1.00 0.00 H new ATOM 277 N HIS A 17 8.433 1.273 15.078 1.00 0.00 N ATOM 278 CA HIS A 17 9.450 2.276 15.413 1.00 0.00 C ATOM 279 C HIS A 17 10.221 1.879 16.680 1.00 0.00 C ATOM 280 O HIS A 17 11.445 2.016 16.739 1.00 0.00 O ATOM 281 CB HIS A 17 8.776 3.642 15.618 1.00 0.00 C ATOM 282 CG HIS A 17 9.823 4.669 15.948 1.00 0.00 C ATOM 283 ND1 HIS A 17 9.703 5.545 17.017 1.00 0.00 N ATOM 284 CD2 HIS A 17 11.045 4.935 15.383 1.00 0.00 C ATOM 285 CE1 HIS A 17 10.824 6.288 17.061 1.00 0.00 C ATOM 286 NE2 HIS A 17 11.675 5.957 16.086 1.00 0.00 N ATOM 0 H HIS A 17 7.480 1.635 15.054 1.00 0.00 H new ATOM 0 HA HIS A 17 10.161 2.336 14.589 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.236 3.933 14.717 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.043 3.582 16.423 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.456 4.428 14.523 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.013 7.058 17.795 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.590 6.366 15.897 1.00 0.00 H new ATOM 294 N ARG A 18 9.498 1.387 17.686 1.00 0.00 N ATOM 295 CA ARG A 18 10.125 0.966 18.943 1.00 0.00 C ATOM 296 C ARG A 18 11.031 -0.252 18.713 1.00 0.00 C ATOM 297 O ARG A 18 12.141 -0.316 19.236 1.00 0.00 O ATOM 298 CB ARG A 18 9.050 0.631 19.988 1.00 0.00 C ATOM 299 CG ARG A 18 9.532 1.061 21.382 1.00 0.00 C ATOM 300 CD ARG A 18 10.328 -0.068 22.043 1.00 0.00 C ATOM 301 NE ARG A 18 11.758 0.102 21.760 1.00 0.00 N ATOM 302 CZ ARG A 18 12.622 0.593 22.642 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.210 0.963 23.824 1.00 0.00 N ATOM 304 NH2 ARG A 18 13.884 0.705 22.326 1.00 0.00 N ATOM 0 H ARG A 18 8.485 1.270 17.658 1.00 0.00 H new ATOM 0 HA ARG A 18 10.736 1.789 19.314 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.118 1.140 19.742 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.841 -0.439 19.979 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.153 1.953 21.300 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.677 1.324 22.004 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.158 -0.064 23.120 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.986 -1.033 21.670 1.00 0.00 H new ATOM 0 HE ARG A 18 12.106 -0.170 20.841 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.224 0.875 24.071 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.874 1.340 24.501 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.206 0.416 21.402 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.548 1.082 23.003 1.00 0.00 H new ATOM 318 N LEU A 19 10.543 -1.218 17.937 1.00 0.00 N ATOM 319 CA LEU A 19 11.312 -2.436 17.651 1.00 0.00 C ATOM 320 C LEU A 19 12.593 -2.114 16.873 1.00 0.00 C ATOM 321 O LEU A 19 13.664 -2.639 17.177 1.00 0.00 O ATOM 322 CB LEU A 19 10.439 -3.414 16.850 1.00 0.00 C ATOM 323 CG LEU A 19 11.199 -4.722 16.597 1.00 0.00 C ATOM 324 CD1 LEU A 19 11.500 -5.416 17.928 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.340 -5.646 15.732 1.00 0.00 C ATOM 0 H LEU A 19 9.624 -1.185 17.495 1.00 0.00 H new ATOM 0 HA LEU A 19 11.603 -2.893 18.597 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.518 -3.620 17.395 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.153 -2.962 15.900 1.00 0.00 H new ATOM 0 HG LEU A 19 12.136 -4.499 16.086 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.040 -6.344 17.740 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.110 -4.761 18.550 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.565 -5.638 18.442 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.877 -6.577 15.550 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.404 -5.862 16.248 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.126 -5.159 14.781 1.00 0.00 H new ATOM 337 N VAL A 20 12.471 -1.241 15.875 1.00 0.00 N ATOM 338 CA VAL A 20 13.622 -0.838 15.060 1.00 0.00 C ATOM 339 C VAL A 20 14.622 -0.014 15.880 1.00 0.00 C ATOM 340 O VAL A 20 15.832 -0.229 15.803 1.00 0.00 O ATOM 341 CB VAL A 20 13.138 -0.019 13.854 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.336 0.556 13.093 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.336 -0.922 12.910 1.00 0.00 C ATOM 0 H VAL A 20 11.591 -0.799 15.610 1.00 0.00 H new ATOM 0 HA VAL A 20 14.129 -1.739 14.714 1.00 0.00 H new ATOM 0 HB VAL A 20 12.510 0.797 14.212 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.981 1.135 12.240 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.912 1.202 13.756 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.968 -0.259 12.741 1.00 0.00 H new ATOM 0 HG21 VAL A 20 11.993 -0.340 12.054 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.969 -1.739 12.563 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.475 -1.330 13.440 1.00 0.00 H new ATOM 353 N THR A 21 14.104 0.934 16.662 1.00 0.00 N ATOM 354 CA THR A 21 14.946 1.799 17.496 1.00 0.00 C ATOM 355 C THR A 21 15.509 1.056 18.713 1.00 0.00 C ATOM 356 O THR A 21 14.754 0.523 19.528 1.00 0.00 O ATOM 357 CB THR A 21 14.122 2.997 17.983 1.00 0.00 C ATOM 358 OG1 THR A 21 13.334 3.498 16.911 1.00 0.00 O ATOM 359 CG2 THR A 21 15.059 4.100 18.474 1.00 0.00 C ATOM 0 H THR A 21 13.105 1.124 16.737 1.00 0.00 H new ATOM 0 HA THR A 21 15.785 2.129 16.884 1.00 0.00 H new ATOM 0 HB THR A 21 13.474 2.678 18.799 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.416 3.164 16.996 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.471 4.950 18.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.667 3.722 19.296 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.708 4.416 17.658 1.00 0.00 H new ATOM 367 N GLY A 22 16.834 1.033 18.849 1.00 0.00 N ATOM 368 CA GLY A 22 17.464 0.354 19.985 1.00 0.00 C ATOM 369 C GLY A 22 17.596 1.286 21.189 1.00 0.00 C ATOM 370 O GLY A 22 16.826 1.188 22.142 1.00 0.00 O ATOM 0 H GLY A 22 17.486 1.470 18.198 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.873 -0.519 20.262 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.450 -0.008 19.693 1.00 0.00 H new