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 11 HIS : no HD1:sc= 0.297 K(o=0.087,f=-15!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -121:sc= -0.209! (180deg=0) USER MOD Single : A 15 THR OG1 : rot 96:sc= 1.06 USER MOD Single : A 17 HIS : no HD1:sc= -0.0814 X(o=-0.081,f=-0.011) USER MOD Single : A 21 THR OG1 : rot 109:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -8.009 3.986 12.917 1.00 0.00 N ATOM 97 CA PHE A 6 -6.862 4.902 12.911 1.00 0.00 C ATOM 98 C PHE A 6 -5.951 4.647 14.122 1.00 0.00 C ATOM 99 O PHE A 6 -4.728 4.701 14.016 1.00 0.00 O ATOM 100 CB PHE A 6 -7.354 6.358 12.918 1.00 0.00 C ATOM 101 CG PHE A 6 -6.206 7.282 12.576 1.00 0.00 C ATOM 102 CD1 PHE A 6 -5.638 8.072 13.547 1.00 0.00 C ATOM 103 CD2 PHE A 6 -5.725 7.323 11.288 1.00 0.00 C ATOM 104 CE1 PHE A 6 -4.589 8.904 13.231 1.00 0.00 C ATOM 105 CE2 PHE A 6 -4.676 8.154 10.972 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.108 8.945 11.943 1.00 0.00 C ATOM 0 HA PHE A 6 -6.283 4.723 12.005 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.162 6.483 12.197 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.759 6.611 13.898 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.015 8.039 14.558 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.171 6.703 10.525 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.143 9.525 13.994 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.298 8.185 9.961 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.285 9.598 11.694 1.00 0.00 H new ATOM 116 N ARG A 7 -6.569 4.376 15.272 1.00 0.00 N ATOM 117 CA ARG A 7 -5.822 4.119 16.511 1.00 0.00 C ATOM 118 C ARG A 7 -4.913 2.890 16.364 1.00 0.00 C ATOM 119 O ARG A 7 -3.762 2.904 16.803 1.00 0.00 O ATOM 120 CB ARG A 7 -6.803 3.907 17.673 1.00 0.00 C ATOM 121 CG ARG A 7 -6.021 3.759 18.985 1.00 0.00 C ATOM 122 CD ARG A 7 -6.993 3.553 20.148 1.00 0.00 C ATOM 123 NE ARG A 7 -7.633 2.240 20.047 1.00 0.00 N ATOM 124 CZ ARG A 7 -8.587 1.860 20.893 1.00 0.00 C ATOM 125 NH1 ARG A 7 -8.981 2.670 21.836 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.126 0.677 20.780 1.00 0.00 N ATOM 0 H ARG A 7 -7.583 4.328 15.375 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.192 4.985 16.717 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.490 4.750 17.741 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.407 3.017 17.495 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.336 2.914 18.917 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.414 4.647 19.159 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.460 3.634 21.095 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.751 4.336 20.141 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.340 1.600 19.309 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.558 3.594 21.924 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.712 2.380 22.485 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.816 0.044 20.043 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.857 0.386 21.429 1.00 0.00 H new ATOM 140 N GLY A 8 -5.437 1.836 15.734 1.00 0.00 N ATOM 141 CA GLY A 8 -4.671 0.602 15.516 1.00 0.00 C ATOM 142 C GLY A 8 -3.465 0.842 14.603 1.00 0.00 C ATOM 143 O GLY A 8 -2.410 0.241 14.784 1.00 0.00 O ATOM 0 H GLY A 8 -6.388 1.810 15.365 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.330 0.210 16.474 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.318 -0.155 15.074 1.00 0.00 H new ATOM 147 N ILE A 9 -3.623 1.752 13.639 1.00 0.00 N ATOM 148 CA ILE A 9 -2.529 2.093 12.715 1.00 0.00 C ATOM 149 C ILE A 9 -1.372 2.751 13.480 1.00 0.00 C ATOM 150 O ILE A 9 -0.202 2.435 13.257 1.00 0.00 O ATOM 151 CB ILE A 9 -3.042 3.032 11.611 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.009 2.261 10.702 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.860 3.541 10.773 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.761 3.240 9.793 1.00 0.00 C ATOM 0 H ILE A 9 -4.489 2.265 13.475 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.162 1.177 12.252 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.555 3.879 12.066 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.458 1.540 10.098 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.717 1.695 11.307 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.228 4.206 9.992 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.166 4.084 11.415 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.346 2.695 10.317 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.446 2.687 9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.326 3.944 10.404 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.047 3.787 9.177 1.00 0.00 H new ATOM 166 N VAL A 10 -1.720 3.664 14.386 1.00 0.00 N ATOM 167 CA VAL A 10 -0.723 4.373 15.200 1.00 0.00 C ATOM 168 C VAL A 10 0.065 3.396 16.086 1.00 0.00 C ATOM 169 O VAL A 10 1.283 3.506 16.208 1.00 0.00 O ATOM 170 CB VAL A 10 -1.412 5.429 16.079 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.385 6.069 17.021 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.015 6.523 15.193 1.00 0.00 C ATOM 0 H VAL A 10 -2.685 3.933 14.578 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.024 4.864 14.523 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.198 4.947 16.661 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.878 6.817 17.642 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.054 5.300 17.657 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.400 6.545 16.434 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.503 7.270 15.819 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.224 6.997 14.611 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.748 6.081 14.517 1.00 0.00 H new ATOM 182 N HIS A 11 -0.635 2.427 16.680 1.00 0.00 N ATOM 183 CA HIS A 11 0.019 1.420 17.529 1.00 0.00 C ATOM 184 C HIS A 11 0.909 0.490 16.693 1.00 0.00 C ATOM 185 O HIS A 11 1.999 0.102 17.123 1.00 0.00 O ATOM 186 CB HIS A 11 -1.032 0.607 18.291 1.00 0.00 C ATOM 187 CG HIS A 11 -1.615 1.444 19.394 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.833 2.029 20.378 1.00 0.00 N ATOM 189 CD2 HIS A 11 -2.910 1.794 19.688 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.657 2.693 21.210 1.00 0.00 C ATOM 191 NE2 HIS A 11 -2.935 2.582 20.835 1.00 0.00 N ATOM 0 H HIS A 11 -1.645 2.316 16.592 1.00 0.00 H new ATOM 0 HA HIS A 11 0.653 1.940 18.247 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.820 0.284 17.611 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.579 -0.294 18.705 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.778 1.502 19.116 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.326 3.248 22.075 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.752 2.987 21.291 1.00 0.00 H new ATOM 199 N VAL A 12 0.440 0.137 15.493 1.00 0.00 N ATOM 200 CA VAL A 12 1.214 -0.737 14.601 1.00 0.00 C ATOM 201 C VAL A 12 2.536 -0.058 14.218 1.00 0.00 C ATOM 202 O VAL A 12 3.604 -0.664 14.310 1.00 0.00 O ATOM 203 CB VAL A 12 0.401 -1.051 13.335 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.304 -1.700 12.279 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.733 -2.023 13.675 1.00 0.00 C ATOM 0 H VAL A 12 -0.460 0.437 15.118 1.00 0.00 H new ATOM 0 HA VAL A 12 1.432 -1.669 15.123 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.011 -0.120 12.945 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.719 -1.919 11.385 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.115 -1.017 12.024 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.721 -2.626 12.676 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.306 -2.242 12.774 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.313 -2.947 14.072 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.387 -1.572 14.421 1.00 0.00 H new ATOM 215 N GLY A 13 2.454 1.213 13.812 1.00 0.00 N ATOM 216 CA GLY A 13 3.650 1.981 13.439 1.00 0.00 C ATOM 217 C GLY A 13 4.545 2.224 14.653 1.00 0.00 C ATOM 218 O GLY A 13 5.766 2.125 14.564 1.00 0.00 O ATOM 0 H GLY A 13 1.579 1.731 13.733 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.208 1.442 12.673 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.353 2.936 13.005 1.00 0.00 H new ATOM 222 N LYS A 14 3.918 2.515 15.794 1.00 0.00 N ATOM 223 CA LYS A 14 4.644 2.749 17.047 1.00 0.00 C ATOM 224 C LYS A 14 5.438 1.504 17.454 1.00 0.00 C ATOM 225 O LYS A 14 6.582 1.600 17.899 1.00 0.00 O ATOM 226 CB LYS A 14 3.641 3.113 18.150 1.00 0.00 C ATOM 227 CG LYS A 14 4.377 3.361 19.472 1.00 0.00 C ATOM 228 CD LYS A 14 3.366 3.721 20.569 1.00 0.00 C ATOM 229 CE LYS A 14 2.627 2.457 21.030 1.00 0.00 C ATOM 230 NZ LYS A 14 1.308 2.836 21.621 1.00 0.00 N ATOM 0 H LYS A 14 2.905 2.595 15.878 1.00 0.00 H new ATOM 0 HA LYS A 14 5.347 3.569 16.902 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.082 4.004 17.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.917 2.308 18.274 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.938 2.472 19.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.099 4.168 19.351 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.880 4.181 21.413 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.652 4.454 20.192 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.479 1.782 20.187 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.226 1.921 21.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.260 2.504 22.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.202 3.870 21.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.542 2.398 21.070 1.00 0.00 H new ATOM 244 N THR A 15 4.818 0.339 17.286 1.00 0.00 N ATOM 245 CA THR A 15 5.461 -0.934 17.620 1.00 0.00 C ATOM 246 C THR A 15 6.689 -1.172 16.734 1.00 0.00 C ATOM 247 O THR A 15 7.752 -1.560 17.217 1.00 0.00 O ATOM 248 CB THR A 15 4.460 -2.084 17.446 1.00 0.00 C ATOM 249 OG1 THR A 15 3.248 -1.761 18.116 1.00 0.00 O ATOM 250 CG2 THR A 15 5.042 -3.361 18.052 1.00 0.00 C ATOM 0 H THR A 15 3.870 0.247 16.920 1.00 0.00 H new ATOM 0 HA THR A 15 5.789 -0.894 18.659 1.00 0.00 H new ATOM 0 HB THR A 15 4.264 -2.237 16.385 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.611 -1.382 17.475 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.332 -4.179 17.929 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.975 -3.611 17.546 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.235 -3.205 19.113 1.00 0.00 H new ATOM 258 N ILE A 16 6.533 -0.915 15.433 1.00 0.00 N ATOM 259 CA ILE A 16 7.642 -1.085 14.484 1.00 0.00 C ATOM 260 C ILE A 16 8.777 -0.103 14.804 1.00 0.00 C ATOM 261 O ILE A 16 9.949 -0.480 14.816 1.00 0.00 O ATOM 262 CB ILE A 16 7.140 -0.874 13.045 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.175 -2.011 12.662 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.322 -0.855 12.067 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.882 -3.373 12.725 1.00 0.00 C ATOM 0 H ILE A 16 5.661 -0.592 15.014 1.00 0.00 H new ATOM 0 HA ILE A 16 8.030 -2.099 14.576 1.00 0.00 H new ATOM 0 HB ILE A 16 6.619 0.082 12.991 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.319 -2.010 13.336 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.789 -1.843 11.657 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.953 -0.705 11.053 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.999 -0.042 12.330 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.855 -1.804 12.122 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.180 -4.160 12.450 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.723 -3.379 12.032 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.245 -3.548 13.738 1.00 0.00 H new ATOM 277 N HIS A 17 8.420 1.157 15.062 1.00 0.00 N ATOM 278 CA HIS A 17 9.411 2.194 15.381 1.00 0.00 C ATOM 279 C HIS A 17 10.193 1.841 16.652 1.00 0.00 C ATOM 280 O HIS A 17 11.406 2.059 16.725 1.00 0.00 O ATOM 281 CB HIS A 17 8.712 3.547 15.562 1.00 0.00 C ATOM 282 CG HIS A 17 8.214 4.040 14.230 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.205 4.984 14.124 1.00 0.00 N ATOM 284 CD2 HIS A 17 8.571 3.726 12.942 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.991 5.203 12.814 1.00 0.00 C ATOM 286 NE2 HIS A 17 7.798 4.461 12.049 1.00 0.00 N ATOM 0 H HIS A 17 7.455 1.486 15.057 1.00 0.00 H new ATOM 0 HA HIS A 17 10.116 2.255 14.552 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.880 3.447 16.259 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.404 4.270 15.993 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.336 3.016 12.664 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.257 5.894 12.427 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.838 4.439 11.030 1.00 0.00 H new ATOM 294 N ARG A 18 9.494 1.289 17.648 1.00 0.00 N ATOM 295 CA ARG A 18 10.132 0.895 18.907 1.00 0.00 C ATOM 296 C ARG A 18 11.109 -0.269 18.694 1.00 0.00 C ATOM 297 O ARG A 18 12.212 -0.265 19.237 1.00 0.00 O ATOM 298 CB ARG A 18 9.062 0.502 19.939 1.00 0.00 C ATOM 299 CG ARG A 18 9.724 0.058 21.254 1.00 0.00 C ATOM 300 CD ARG A 18 10.448 1.238 21.910 1.00 0.00 C ATOM 301 NE ARG A 18 11.876 1.206 21.573 1.00 0.00 N ATOM 302 CZ ARG A 18 12.765 1.950 22.223 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.378 2.731 23.193 1.00 0.00 N ATOM 304 NH2 ARG A 18 14.026 1.898 21.889 1.00 0.00 N ATOM 0 H ARG A 18 8.491 1.106 17.608 1.00 0.00 H new ATOM 0 HA ARG A 18 10.698 1.748 19.281 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.399 1.347 20.125 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.446 -0.305 19.544 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.969 -0.337 21.934 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.431 -0.748 21.059 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.008 2.177 21.573 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.321 1.196 22.992 1.00 0.00 H new ATOM 0 HE ARG A 18 12.195 0.596 20.820 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.393 2.771 23.453 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.061 3.302 23.692 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.328 1.287 21.130 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.709 2.468 22.387 1.00 0.00 H new ATOM 318 N LEU A 19 10.691 -1.260 17.907 1.00 0.00 N ATOM 319 CA LEU A 19 11.539 -2.429 17.631 1.00 0.00 C ATOM 320 C LEU A 19 12.797 -2.037 16.849 1.00 0.00 C ATOM 321 O LEU A 19 13.895 -2.502 17.150 1.00 0.00 O ATOM 322 CB LEU A 19 10.739 -3.475 16.843 1.00 0.00 C ATOM 323 CG LEU A 19 9.835 -4.262 17.797 1.00 0.00 C ATOM 324 CD1 LEU A 19 8.801 -5.046 16.988 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.684 -5.244 18.612 1.00 0.00 C ATOM 0 H LEU A 19 9.779 -1.281 17.451 1.00 0.00 H new ATOM 0 HA LEU A 19 11.855 -2.850 18.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.137 -2.985 16.078 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.419 -4.154 16.328 1.00 0.00 H new ATOM 0 HG LEU A 19 9.328 -3.569 18.469 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.157 -5.606 17.666 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.196 -4.354 16.403 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.312 -5.738 16.318 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.041 -5.804 19.291 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.189 -5.935 17.937 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.426 -4.692 19.188 1.00 0.00 H new ATOM 337 N VAL A 20 12.622 -1.177 15.847 1.00 0.00 N ATOM 338 CA VAL A 20 13.749 -0.719 15.024 1.00 0.00 C ATOM 339 C VAL A 20 14.710 0.161 15.836 1.00 0.00 C ATOM 340 O VAL A 20 15.929 -0.001 15.764 1.00 0.00 O ATOM 341 CB VAL A 20 13.220 0.065 13.814 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.382 0.716 13.056 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.485 -0.888 12.866 1.00 0.00 C ATOM 0 H VAL A 20 11.719 -0.783 15.584 1.00 0.00 H new ATOM 0 HA VAL A 20 14.300 -1.595 14.682 1.00 0.00 H new ATOM 0 HB VAL A 20 12.539 0.838 14.170 1.00 0.00 H new ATOM 0 HG11 VAL A 20 13.994 1.269 12.200 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.912 1.399 13.720 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.068 -0.057 12.708 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.110 -0.330 12.008 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.172 -1.662 12.524 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.649 -1.351 13.391 1.00 0.00 H new ATOM 353 N THR A 21 14.146 1.095 16.603 1.00 0.00 N ATOM 354 CA THR A 21 14.945 2.010 17.427 1.00 0.00 C ATOM 355 C THR A 21 15.534 1.306 18.654 1.00 0.00 C ATOM 356 O THR A 21 14.797 0.761 19.476 1.00 0.00 O ATOM 357 CB THR A 21 14.068 3.179 17.895 1.00 0.00 C ATOM 358 OG1 THR A 21 13.257 3.623 16.817 1.00 0.00 O ATOM 359 CG2 THR A 21 14.958 4.330 18.361 1.00 0.00 C ATOM 0 H THR A 21 13.139 1.240 16.672 1.00 0.00 H new ATOM 0 HA THR A 21 15.770 2.372 16.813 1.00 0.00 H new ATOM 0 HB THR A 21 13.435 2.849 18.719 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.324 3.374 16.985 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.335 5.160 18.693 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.585 3.994 19.187 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.590 4.658 17.536 1.00 0.00 H new ATOM 367 N GLY A 22 16.860 1.336 18.792 1.00 0.00 N ATOM 368 CA GLY A 22 17.516 0.700 19.938 1.00 0.00 C ATOM 369 C GLY A 22 17.841 1.720 21.028 1.00 0.00 C ATOM 370 O GLY A 22 16.966 2.124 21.791 1.00 0.00 O ATOM 0 H GLY A 22 17.495 1.788 18.134 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.869 -0.077 20.345 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.433 0.211 19.609 1.00 0.00 H new