USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ 143:sc= 0.423! (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 1.04 K(o=1.5,f=-20!) USER MOD Single : A 11 HIS : no HD1:sc= 0.895 K(o=0.89,f=-7!) USER MOD Single : A 15 THR OG1 : rot -88:sc= 0.395 USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.862 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -8.013 4.063 12.880 1.00 0.00 N ATOM 97 CA PHE A 6 -6.877 4.995 12.882 1.00 0.00 C ATOM 98 C PHE A 6 -5.940 4.713 14.062 1.00 0.00 C ATOM 99 O PHE A 6 -4.720 4.805 13.934 1.00 0.00 O ATOM 100 CB PHE A 6 -7.378 6.445 12.947 1.00 0.00 C ATOM 101 CG PHE A 6 -7.921 6.859 11.596 1.00 0.00 C ATOM 102 CD1 PHE A 6 -9.276 6.998 11.409 1.00 0.00 C ATOM 103 CD2 PHE A 6 -7.055 7.094 10.554 1.00 0.00 C ATOM 104 CE1 PHE A 6 -9.765 7.374 10.179 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.544 7.470 9.326 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.900 7.610 9.138 1.00 0.00 C ATOM 0 HA PHE A 6 -6.320 4.851 11.956 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.155 6.538 13.706 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.564 7.108 13.241 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.956 6.812 12.227 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.991 6.983 10.701 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.829 7.484 10.032 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.864 7.656 8.508 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.284 7.905 8.173 1.00 0.00 H new ATOM 116 N ARG A 7 -6.523 4.356 15.207 1.00 0.00 N ATOM 117 CA ARG A 7 -5.732 4.044 16.404 1.00 0.00 C ATOM 118 C ARG A 7 -4.849 2.814 16.184 1.00 0.00 C ATOM 119 O ARG A 7 -3.696 2.787 16.616 1.00 0.00 O ATOM 120 CB ARG A 7 -6.654 3.807 17.608 1.00 0.00 C ATOM 121 CG ARG A 7 -6.674 5.052 18.507 1.00 0.00 C ATOM 122 CD ARG A 7 -5.325 5.189 19.233 1.00 0.00 C ATOM 123 NE ARG A 7 -5.019 3.956 19.972 1.00 0.00 N ATOM 124 CZ ARG A 7 -3.783 3.486 20.098 1.00 0.00 C ATOM 125 NH1 ARG A 7 -2.782 4.133 19.566 1.00 0.00 N ATOM 126 NH2 ARG A 7 -3.568 2.379 20.753 1.00 0.00 N ATOM 0 H ARG A 7 -7.532 4.275 15.334 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.087 4.900 16.604 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.663 3.580 17.265 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.309 2.943 18.176 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.868 5.942 17.908 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.483 4.975 19.234 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.535 5.395 18.511 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.358 6.035 19.920 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.786 3.441 20.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.949 4.999 19.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.833 3.773 19.662 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.350 1.873 21.169 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.618 2.019 20.849 1.00 0.00 H new ATOM 140 N GLY A 8 -5.386 1.807 15.494 1.00 0.00 N ATOM 141 CA GLY A 8 -4.626 0.588 15.207 1.00 0.00 C ATOM 142 C GLY A 8 -3.430 0.876 14.299 1.00 0.00 C ATOM 143 O GLY A 8 -2.367 0.284 14.456 1.00 0.00 O ATOM 0 H GLY A 8 -6.337 1.810 15.125 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.278 0.147 16.141 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.277 -0.145 14.731 1.00 0.00 H new ATOM 147 N ILE A 9 -3.608 1.816 13.368 1.00 0.00 N ATOM 148 CA ILE A 9 -2.524 2.204 12.455 1.00 0.00 C ATOM 149 C ILE A 9 -1.401 2.904 13.228 1.00 0.00 C ATOM 150 O ILE A 9 -0.219 2.622 13.025 1.00 0.00 O ATOM 151 CB ILE A 9 -3.065 3.132 11.352 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.032 2.358 10.436 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.905 3.686 10.517 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.309 1.185 9.757 1.00 0.00 C ATOM 0 H ILE A 9 -4.483 2.320 13.225 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.121 1.304 11.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.599 3.958 11.822 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.874 1.985 11.019 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.440 3.028 9.679 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.297 4.341 9.739 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.230 4.250 11.161 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.362 2.861 10.056 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.008 0.650 9.114 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.482 1.565 9.157 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.923 0.506 10.517 1.00 0.00 H new ATOM 166 N VAL A 10 -1.791 3.818 14.118 1.00 0.00 N ATOM 167 CA VAL A 10 -0.831 4.570 14.936 1.00 0.00 C ATOM 168 C VAL A 10 -0.072 3.638 15.889 1.00 0.00 C ATOM 169 O VAL A 10 1.142 3.762 16.053 1.00 0.00 O ATOM 170 CB VAL A 10 -1.564 5.657 15.738 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.585 6.347 16.693 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.139 6.699 14.775 1.00 0.00 C ATOM 0 H VAL A 10 -2.767 4.058 14.293 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.108 5.039 14.269 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.369 5.196 16.311 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.110 7.117 17.259 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.168 5.611 17.381 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.221 6.805 16.120 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.659 7.471 15.342 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.329 7.152 14.204 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.839 6.217 14.092 1.00 0.00 H new ATOM 182 N HIS A 11 -0.795 2.706 16.511 1.00 0.00 N ATOM 183 CA HIS A 11 -0.182 1.755 17.445 1.00 0.00 C ATOM 184 C HIS A 11 0.803 0.835 16.708 1.00 0.00 C ATOM 185 O HIS A 11 1.912 0.581 17.184 1.00 0.00 O ATOM 186 CB HIS A 11 -1.279 0.922 18.125 1.00 0.00 C ATOM 187 CG HIS A 11 -0.852 0.571 19.522 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.151 1.376 20.610 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.139 -0.489 20.027 1.00 0.00 C ATOM 190 CE1 HIS A 11 -0.626 0.794 21.703 1.00 0.00 C ATOM 191 NE2 HIS A 11 0.001 -0.346 21.403 1.00 0.00 N ATOM 0 H HIS A 11 -1.801 2.588 16.387 1.00 0.00 H new ATOM 0 HA HIS A 11 0.370 2.310 18.203 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.213 1.483 18.150 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.468 0.014 17.553 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.253 -1.309 19.444 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.702 1.199 22.701 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.480 -0.977 22.046 1.00 0.00 H new ATOM 199 N VAL A 12 0.383 0.341 15.542 1.00 0.00 N ATOM 200 CA VAL A 12 1.229 -0.542 14.729 1.00 0.00 C ATOM 201 C VAL A 12 2.500 0.193 14.284 1.00 0.00 C ATOM 202 O VAL A 12 3.599 -0.353 14.356 1.00 0.00 O ATOM 203 CB VAL A 12 0.447 -1.039 13.503 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.402 -1.694 12.499 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.592 -2.074 13.946 1.00 0.00 C ATOM 0 H VAL A 12 -0.534 0.535 15.139 1.00 0.00 H new ATOM 0 HA VAL A 12 1.520 -1.400 15.335 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.048 -0.189 13.032 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.838 -2.043 11.634 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.147 -0.966 12.177 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.902 -2.540 12.971 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.147 -2.427 13.077 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.088 -2.916 14.421 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.281 -1.617 14.656 1.00 0.00 H new ATOM 215 N GLY A 13 2.344 1.436 13.829 1.00 0.00 N ATOM 216 CA GLY A 13 3.491 2.236 13.384 1.00 0.00 C ATOM 217 C GLY A 13 4.442 2.559 14.542 1.00 0.00 C ATOM 218 O GLY A 13 5.660 2.463 14.399 1.00 0.00 O ATOM 0 H GLY A 13 1.444 1.910 13.758 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.033 1.695 12.609 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.135 3.164 12.936 1.00 0.00 H new ATOM 222 N LYS A 14 3.875 2.943 15.686 1.00 0.00 N ATOM 223 CA LYS A 14 4.682 3.279 16.867 1.00 0.00 C ATOM 224 C LYS A 14 5.449 2.052 17.383 1.00 0.00 C ATOM 225 O LYS A 14 6.596 2.163 17.817 1.00 0.00 O ATOM 226 CB LYS A 14 3.791 3.852 17.976 1.00 0.00 C ATOM 227 CG LYS A 14 4.644 4.716 18.915 1.00 0.00 C ATOM 228 CD LYS A 14 4.900 6.080 18.257 1.00 0.00 C ATOM 229 CE LYS A 14 6.404 6.271 18.016 1.00 0.00 C ATOM 230 NZ LYS A 14 6.614 6.962 16.708 1.00 0.00 N ATOM 0 H LYS A 14 2.868 3.030 15.823 1.00 0.00 H new ATOM 0 HA LYS A 14 5.411 4.034 16.572 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.989 4.449 17.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.320 3.043 18.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.134 4.850 19.869 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.590 4.218 19.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.361 6.144 17.312 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.521 6.878 18.895 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.841 6.858 18.824 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.909 5.305 18.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.415 7.621 16.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.818 6.257 15.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.755 7.490 16.453 1.00 0.00 H new ATOM 244 N THR A 15 4.809 0.882 17.327 1.00 0.00 N ATOM 245 CA THR A 15 5.441 -0.364 17.784 1.00 0.00 C ATOM 246 C THR A 15 6.635 -0.723 16.889 1.00 0.00 C ATOM 247 O THR A 15 7.646 -1.241 17.363 1.00 0.00 O ATOM 248 CB THR A 15 4.413 -1.505 17.787 1.00 0.00 C ATOM 249 OG1 THR A 15 3.415 -1.256 16.811 1.00 0.00 O ATOM 250 CG2 THR A 15 3.757 -1.598 19.164 1.00 0.00 C ATOM 0 H THR A 15 3.859 0.768 16.973 1.00 0.00 H new ATOM 0 HA THR A 15 5.807 -0.217 18.800 1.00 0.00 H new ATOM 0 HB THR A 15 4.920 -2.442 17.557 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.695 -0.722 17.208 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.028 -2.408 19.166 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.519 -1.795 19.918 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.255 -0.658 19.392 1.00 0.00 H new ATOM 258 N ILE A 16 6.516 -0.410 15.598 1.00 0.00 N ATOM 259 CA ILE A 16 7.607 -0.664 14.646 1.00 0.00 C ATOM 260 C ILE A 16 8.823 0.197 15.011 1.00 0.00 C ATOM 261 O ILE A 16 9.956 -0.282 15.007 1.00 0.00 O ATOM 262 CB ILE A 16 7.146 -0.372 13.210 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.119 -1.428 12.781 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.351 -0.421 12.261 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.386 -0.957 11.520 1.00 0.00 C ATOM 0 H ILE A 16 5.685 0.016 15.187 1.00 0.00 H new ATOM 0 HA ILE A 16 7.891 -1.715 14.702 1.00 0.00 H new ATOM 0 HB ILE A 16 6.693 0.619 13.170 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.619 -2.378 12.589 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.404 -1.601 13.585 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.021 -0.214 11.243 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.084 0.327 12.564 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.805 -1.411 12.300 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.658 -1.710 11.220 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.872 -0.018 11.727 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.106 -0.807 10.715 1.00 0.00 H new ATOM 277 N HIS A 17 8.566 1.471 15.327 1.00 0.00 N ATOM 278 CA HIS A 17 9.627 2.421 15.699 1.00 0.00 C ATOM 279 C HIS A 17 10.419 1.920 16.917 1.00 0.00 C ATOM 280 O HIS A 17 11.641 2.056 16.972 1.00 0.00 O ATOM 281 CB HIS A 17 9.010 3.787 16.029 1.00 0.00 C ATOM 282 CG HIS A 17 8.251 4.307 14.838 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.232 5.238 14.962 1.00 0.00 N ATOM 284 CD2 HIS A 17 8.332 4.016 13.499 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.744 5.473 13.731 1.00 0.00 C ATOM 286 NE2 HIS A 17 7.380 4.753 12.801 1.00 0.00 N ATOM 0 H HIS A 17 7.628 1.872 15.333 1.00 0.00 H new ATOM 0 HA HIS A 17 10.308 2.512 14.853 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.342 3.697 16.886 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.793 4.492 16.308 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.029 3.321 13.055 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.937 6.159 13.520 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.205 4.746 11.796 1.00 0.00 H new ATOM 294 N ARG A 18 9.712 1.338 17.885 1.00 0.00 N ATOM 295 CA ARG A 18 10.359 0.802 19.088 1.00 0.00 C ATOM 296 C ARG A 18 11.188 -0.451 18.767 1.00 0.00 C ATOM 297 O ARG A 18 12.269 -0.642 19.315 1.00 0.00 O ATOM 298 CB ARG A 18 9.307 0.468 20.154 1.00 0.00 C ATOM 299 CG ARG A 18 8.740 1.765 20.740 1.00 0.00 C ATOM 300 CD ARG A 18 7.712 1.428 21.823 1.00 0.00 C ATOM 301 NE ARG A 18 7.176 2.661 22.408 1.00 0.00 N ATOM 302 CZ ARG A 18 7.801 3.301 23.391 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.922 2.832 23.866 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.294 4.400 23.879 1.00 0.00 N ATOM 0 H ARG A 18 8.699 1.225 17.863 1.00 0.00 H new ATOM 0 HA ARG A 18 11.032 1.569 19.471 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.505 -0.126 19.715 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.754 -0.135 20.944 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.544 2.368 21.162 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.274 2.359 19.954 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.902 0.837 21.396 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.176 0.819 22.599 1.00 0.00 H new ATOM 0 HE ARG A 18 6.298 3.038 22.050 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.319 1.974 23.483 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.401 3.323 24.620 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.419 4.767 23.506 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.773 4.892 24.633 1.00 0.00 H new ATOM 318 N LEU A 19 10.661 -1.303 17.886 1.00 0.00 N ATOM 319 CA LEU A 19 11.348 -2.545 17.504 1.00 0.00 C ATOM 320 C LEU A 19 12.670 -2.278 16.762 1.00 0.00 C ATOM 321 O LEU A 19 13.690 -2.900 17.058 1.00 0.00 O ATOM 322 CB LEU A 19 10.411 -3.382 16.618 1.00 0.00 C ATOM 323 CG LEU A 19 11.090 -4.696 16.207 1.00 0.00 C ATOM 324 CD1 LEU A 19 11.255 -5.596 17.434 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.220 -5.408 15.170 1.00 0.00 C ATOM 0 H LEU A 19 9.764 -1.159 17.423 1.00 0.00 H new ATOM 0 HA LEU A 19 11.597 -3.087 18.416 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.487 -3.596 17.156 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.138 -2.814 15.729 1.00 0.00 H new ATOM 0 HG LEU A 19 12.071 -4.482 15.782 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.737 -6.528 17.139 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.870 -5.089 18.177 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.276 -5.813 17.860 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.697 -6.342 14.874 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.242 -5.621 15.600 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.100 -4.769 14.295 1.00 0.00 H new ATOM 337 N VAL A 20 12.647 -1.355 15.799 1.00 0.00 N ATOM 338 CA VAL A 20 13.857 -1.024 15.029 1.00 0.00 C ATOM 339 C VAL A 20 14.870 -0.237 15.876 1.00 0.00 C ATOM 340 O VAL A 20 16.078 -0.449 15.769 1.00 0.00 O ATOM 341 CB VAL A 20 13.502 -0.231 13.757 1.00 0.00 C ATOM 342 CG1 VAL A 20 12.599 -1.079 12.857 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.777 1.068 14.121 1.00 0.00 C ATOM 0 H VAL A 20 11.816 -0.826 15.532 1.00 0.00 H new ATOM 0 HA VAL A 20 14.320 -1.967 14.737 1.00 0.00 H new ATOM 0 HB VAL A 20 14.424 0.013 13.230 1.00 0.00 H new ATOM 0 HG11 VAL A 20 12.349 -0.516 11.958 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.120 -1.995 12.578 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.684 -1.331 13.393 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.533 1.616 13.211 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.859 0.834 14.660 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.422 1.680 14.752 1.00 0.00 H new ATOM 353 N THR A 21 14.368 0.675 16.708 1.00 0.00 N ATOM 354 CA THR A 21 15.224 1.501 17.568 1.00 0.00 C ATOM 355 C THR A 21 15.815 0.700 18.730 1.00 0.00 C ATOM 356 O THR A 21 15.080 0.140 19.541 1.00 0.00 O ATOM 357 CB THR A 21 14.400 2.663 18.136 1.00 0.00 C ATOM 358 OG1 THR A 21 13.667 3.283 17.089 1.00 0.00 O ATOM 359 CG2 THR A 21 15.326 3.692 18.784 1.00 0.00 C ATOM 0 H THR A 21 13.370 0.863 16.807 1.00 0.00 H new ATOM 0 HA THR A 21 16.048 1.870 16.957 1.00 0.00 H new ATOM 0 HB THR A 21 13.711 2.276 18.887 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.708 3.222 17.281 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.733 4.514 19.185 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.885 3.220 19.592 1.00 0.00 H new ATOM 0 HG23 THR A 21 16.021 4.077 18.038 1.00 0.00 H new ATOM 367 N GLY A 22 17.142 0.653 18.824 1.00 0.00 N ATOM 368 CA GLY A 22 17.794 -0.085 19.904 1.00 0.00 C ATOM 369 C GLY A 22 19.313 0.038 19.815 1.00 0.00 C ATOM 370 O GLY A 22 19.829 0.906 19.116 1.00 0.00 O ATOM 0 H GLY A 22 17.781 1.111 18.174 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.451 0.295 20.867 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.508 -1.136 19.855 1.00 0.00 H new