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= 0.402 K(o=-0.094,f=-15!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -121:sc= -0.496! (180deg=0) USER MOD Single : A 15 THR OG1 : rot -58:sc= 0.927 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 21 THR OG1 : rot -103:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -8.022 4.060 12.819 1.00 0.00 N ATOM 97 CA PHE A 6 -6.809 4.887 12.781 1.00 0.00 C ATOM 98 C PHE A 6 -5.929 4.605 14.004 1.00 0.00 C ATOM 99 O PHE A 6 -4.703 4.591 13.911 1.00 0.00 O ATOM 100 CB PHE A 6 -7.178 6.377 12.727 1.00 0.00 C ATOM 101 CG PHE A 6 -7.641 6.738 11.331 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.961 7.043 11.099 1.00 0.00 C ATOM 103 CD2 PHE A 6 -6.738 6.759 10.295 1.00 0.00 C ATOM 104 CE1 PHE A 6 -9.378 7.371 9.830 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.154 7.088 9.027 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.474 7.394 8.794 1.00 0.00 C ATOM 0 HA PHE A 6 -6.248 4.633 11.882 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.966 6.593 13.449 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.317 6.985 13.004 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.671 7.025 11.913 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.701 6.517 10.477 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.415 7.610 9.647 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.444 7.106 8.214 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.801 7.652 7.798 1.00 0.00 H new ATOM 116 N ARG A 7 -6.577 4.372 15.144 1.00 0.00 N ATOM 117 CA ARG A 7 -5.879 4.076 16.400 1.00 0.00 C ATOM 118 C ARG A 7 -5.029 2.803 16.281 1.00 0.00 C ATOM 119 O ARG A 7 -3.883 2.766 16.732 1.00 0.00 O ATOM 120 CB ARG A 7 -6.923 3.929 17.514 1.00 0.00 C ATOM 121 CG ARG A 7 -6.244 3.652 18.857 1.00 0.00 C ATOM 122 CD ARG A 7 -7.283 3.759 19.976 1.00 0.00 C ATOM 123 NE ARG A 7 -8.314 2.732 19.812 1.00 0.00 N ATOM 124 CZ ARG A 7 -9.349 2.642 20.640 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.455 3.468 21.644 1.00 0.00 N ATOM 126 NH2 ARG A 7 -10.261 1.727 20.449 1.00 0.00 N ATOM 0 H ARG A 7 -7.594 4.382 15.226 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.197 4.894 16.634 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.519 4.839 17.583 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.608 3.116 17.273 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.796 2.658 18.854 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.437 4.365 19.024 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.797 3.645 20.945 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.740 4.748 19.964 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.235 2.068 19.042 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.743 4.183 21.793 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.250 3.399 22.280 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.179 1.081 19.664 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.055 1.658 21.085 1.00 0.00 H new ATOM 140 N GLY A 8 -5.596 1.768 15.656 1.00 0.00 N ATOM 141 CA GLY A 8 -4.885 0.496 15.458 1.00 0.00 C ATOM 142 C GLY A 8 -3.664 0.671 14.548 1.00 0.00 C ATOM 143 O GLY A 8 -2.635 0.030 14.746 1.00 0.00 O ATOM 0 H GLY A 8 -6.543 1.783 15.278 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.567 0.101 16.423 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.563 -0.237 15.022 1.00 0.00 H new ATOM 147 N ILE A 9 -3.787 1.571 13.571 1.00 0.00 N ATOM 148 CA ILE A 9 -2.684 1.861 12.643 1.00 0.00 C ATOM 149 C ILE A 9 -1.509 2.503 13.396 1.00 0.00 C ATOM 150 O ILE A 9 -0.349 2.138 13.195 1.00 0.00 O ATOM 151 CB ILE A 9 -3.164 2.800 11.522 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.167 2.068 10.612 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.973 3.275 10.680 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.460 0.987 9.782 1.00 0.00 C ATOM 0 H ILE A 9 -4.635 2.112 13.399 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.349 0.923 12.200 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.649 3.662 11.979 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.951 1.613 11.218 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.652 2.783 9.948 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.327 3.938 9.891 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.269 3.811 11.316 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.476 2.413 10.234 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.188 0.482 9.146 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.693 1.449 9.160 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.996 0.261 10.450 1.00 0.00 H new ATOM 166 N VAL A 10 -1.836 3.455 14.271 1.00 0.00 N ATOM 167 CA VAL A 10 -0.829 4.162 15.073 1.00 0.00 C ATOM 168 C VAL A 10 -0.104 3.211 16.032 1.00 0.00 C ATOM 169 O VAL A 10 1.116 3.287 16.183 1.00 0.00 O ATOM 170 CB VAL A 10 -1.500 5.294 15.866 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.476 5.969 16.785 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.061 6.335 14.892 1.00 0.00 C ATOM 0 H VAL A 10 -2.795 3.757 14.445 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.087 4.579 14.392 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.306 4.876 16.469 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.960 6.770 17.343 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.072 5.234 17.482 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.334 6.383 16.185 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.537 7.139 15.453 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.250 6.744 14.290 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.795 5.864 14.239 1.00 0.00 H new ATOM 182 N HIS A 11 -0.854 2.311 16.671 1.00 0.00 N ATOM 183 CA HIS A 11 -0.256 1.347 17.603 1.00 0.00 C ATOM 184 C HIS A 11 0.660 0.362 16.864 1.00 0.00 C ATOM 185 O HIS A 11 1.750 0.047 17.337 1.00 0.00 O ATOM 186 CB HIS A 11 -1.356 0.584 18.351 1.00 0.00 C ATOM 187 CG HIS A 11 -1.972 1.476 19.395 1.00 0.00 C ATOM 188 ND1 HIS A 11 -1.207 2.257 20.247 1.00 0.00 N ATOM 189 CD2 HIS A 11 -3.278 1.702 19.751 1.00 0.00 C ATOM 190 CE1 HIS A 11 -2.051 2.910 21.067 1.00 0.00 C ATOM 191 NE2 HIS A 11 -3.326 2.607 20.807 1.00 0.00 N ATOM 0 H HIS A 11 -1.865 2.228 16.564 1.00 0.00 H new ATOM 0 HA HIS A 11 0.348 1.900 18.323 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.120 0.247 17.650 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.939 -0.307 18.820 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.138 1.247 19.283 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.736 3.595 21.840 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.156 2.963 21.281 1.00 0.00 H new ATOM 199 N VAL A 12 0.209 -0.119 15.704 1.00 0.00 N ATOM 200 CA VAL A 12 1.005 -1.066 14.907 1.00 0.00 C ATOM 201 C VAL A 12 2.336 -0.425 14.482 1.00 0.00 C ATOM 202 O VAL A 12 3.400 -1.033 14.632 1.00 0.00 O ATOM 203 CB VAL A 12 0.211 -1.515 13.670 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.132 -2.258 12.696 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.916 -2.459 14.101 1.00 0.00 C ATOM 0 H VAL A 12 -0.693 0.126 15.295 1.00 0.00 H new ATOM 0 HA VAL A 12 1.223 -1.940 15.521 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.205 -0.635 13.180 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.560 -2.572 11.823 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.939 -1.596 12.382 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.552 -3.135 13.189 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.479 -2.778 13.224 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.490 -3.332 14.596 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.582 -1.940 14.791 1.00 0.00 H new ATOM 215 N GLY A 13 2.272 0.816 13.989 1.00 0.00 N ATOM 216 CA GLY A 13 3.480 1.549 13.575 1.00 0.00 C ATOM 217 C GLY A 13 4.402 1.801 14.771 1.00 0.00 C ATOM 218 O GLY A 13 5.625 1.812 14.642 1.00 0.00 O ATOM 0 H GLY A 13 1.402 1.335 13.866 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.013 0.980 12.813 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.197 2.499 13.122 1.00 0.00 H new ATOM 222 N LYS A 14 3.786 1.989 15.936 1.00 0.00 N ATOM 223 CA LYS A 14 4.515 2.233 17.186 1.00 0.00 C ATOM 224 C LYS A 14 5.452 1.061 17.511 1.00 0.00 C ATOM 225 O LYS A 14 6.571 1.261 17.983 1.00 0.00 O ATOM 226 CB LYS A 14 3.501 2.406 18.323 1.00 0.00 C ATOM 227 CG LYS A 14 4.132 3.150 19.505 1.00 0.00 C ATOM 228 CD LYS A 14 3.275 2.927 20.758 1.00 0.00 C ATOM 229 CE LYS A 14 1.917 3.622 20.596 1.00 0.00 C ATOM 230 NZ LYS A 14 0.919 2.990 21.510 1.00 0.00 N ATOM 0 H LYS A 14 2.772 1.977 16.044 1.00 0.00 H new ATOM 0 HA LYS A 14 5.119 3.133 17.074 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.633 2.957 17.962 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.145 1.429 18.650 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.147 2.791 19.676 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.203 4.215 19.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.129 1.860 20.923 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.790 3.318 21.635 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.011 4.684 20.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.579 3.545 19.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.125 2.616 20.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.371 2.213 22.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.565 3.700 22.182 1.00 0.00 H new ATOM 244 N THR A 15 4.981 -0.161 17.245 1.00 0.00 N ATOM 245 CA THR A 15 5.779 -1.369 17.501 1.00 0.00 C ATOM 246 C THR A 15 7.000 -1.431 16.581 1.00 0.00 C ATOM 247 O THR A 15 8.096 -1.783 17.017 1.00 0.00 O ATOM 248 CB THR A 15 4.921 -2.626 17.288 1.00 0.00 C ATOM 249 OG1 THR A 15 4.534 -2.723 15.922 1.00 0.00 O ATOM 250 CG2 THR A 15 3.673 -2.554 18.166 1.00 0.00 C ATOM 0 H THR A 15 4.056 -0.342 16.854 1.00 0.00 H new ATOM 0 HA THR A 15 6.122 -1.327 18.535 1.00 0.00 H new ATOM 0 HB THR A 15 5.506 -3.505 17.560 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.047 -1.913 15.662 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.068 -3.447 18.012 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.968 -2.492 19.213 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.092 -1.671 17.900 1.00 0.00 H new ATOM 258 N ILE A 16 6.803 -1.075 15.311 1.00 0.00 N ATOM 259 CA ILE A 16 7.899 -1.083 14.336 1.00 0.00 C ATOM 260 C ILE A 16 8.957 -0.040 14.716 1.00 0.00 C ATOM 261 O ILE A 16 10.154 -0.322 14.697 1.00 0.00 O ATOM 262 CB ILE A 16 7.344 -0.795 12.933 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.465 -1.972 12.488 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.501 -0.624 11.940 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.635 -1.570 11.264 1.00 0.00 C ATOM 0 H ILE A 16 5.903 -0.779 14.934 1.00 0.00 H new ATOM 0 HA ILE A 16 8.370 -2.066 14.337 1.00 0.00 H new ATOM 0 HB ILE A 16 6.754 0.121 12.959 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.089 -2.833 12.248 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.806 -2.273 13.302 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.101 -0.420 10.947 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.131 0.208 12.255 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.094 -1.538 11.911 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.014 -2.410 10.954 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.999 -0.722 11.518 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.302 -1.291 10.448 1.00 0.00 H new ATOM 277 N HIS A 17 8.495 1.166 15.057 1.00 0.00 N ATOM 278 CA HIS A 17 9.393 2.263 15.437 1.00 0.00 C ATOM 279 C HIS A 17 10.222 1.894 16.676 1.00 0.00 C ATOM 280 O HIS A 17 11.416 2.193 16.751 1.00 0.00 O ATOM 281 CB HIS A 17 8.572 3.529 15.719 1.00 0.00 C ATOM 282 CG HIS A 17 9.488 4.722 15.779 1.00 0.00 C ATOM 283 ND1 HIS A 17 10.018 5.295 14.633 1.00 0.00 N ATOM 284 CD2 HIS A 17 9.990 5.448 16.829 1.00 0.00 C ATOM 285 CE1 HIS A 17 10.801 6.320 15.018 1.00 0.00 C ATOM 286 NE2 HIS A 17 10.818 6.458 16.347 1.00 0.00 N ATOM 0 H HIS A 17 7.505 1.409 15.078 1.00 0.00 H new ATOM 0 HA HIS A 17 10.079 2.447 14.610 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.824 3.671 14.939 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.034 3.423 16.661 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.775 5.264 17.871 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.349 6.954 14.336 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.328 7.154 16.891 1.00 0.00 H new ATOM 294 N ARG A 18 9.578 1.242 17.642 1.00 0.00 N ATOM 295 CA ARG A 18 10.255 0.825 18.870 1.00 0.00 C ATOM 296 C ARG A 18 11.319 -0.246 18.592 1.00 0.00 C ATOM 297 O ARG A 18 12.403 -0.214 19.170 1.00 0.00 O ATOM 298 CB ARG A 18 9.234 0.292 19.885 1.00 0.00 C ATOM 299 CG ARG A 18 9.824 0.400 21.297 1.00 0.00 C ATOM 300 CD ARG A 18 10.428 -0.942 21.718 1.00 0.00 C ATOM 301 NE ARG A 18 11.187 -0.778 22.961 1.00 0.00 N ATOM 302 CZ ARG A 18 12.462 -0.405 22.964 1.00 0.00 C ATOM 303 NH1 ARG A 18 13.079 -0.180 21.837 1.00 0.00 N ATOM 304 NH2 ARG A 18 13.098 -0.264 24.096 1.00 0.00 N ATOM 0 H ARG A 18 8.590 0.991 17.599 1.00 0.00 H new ATOM 0 HA ARG A 18 10.756 1.700 19.284 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.307 0.862 19.820 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.986 -0.745 19.660 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.589 1.176 21.322 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.048 0.696 22.003 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.637 -1.679 21.859 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.080 -1.321 20.931 1.00 0.00 H new ATOM 0 HE ARG A 18 10.722 -0.956 23.851 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.582 -0.290 20.953 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.058 0.106 21.840 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.616 -0.440 24.977 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.077 0.022 24.099 1.00 0.00 H new ATOM 318 N LEU A 19 10.983 -1.212 17.734 1.00 0.00 N ATOM 319 CA LEU A 19 11.902 -2.312 17.409 1.00 0.00 C ATOM 320 C LEU A 19 13.185 -1.831 16.716 1.00 0.00 C ATOM 321 O LEU A 19 14.280 -2.279 17.057 1.00 0.00 O ATOM 322 CB LEU A 19 11.183 -3.321 16.502 1.00 0.00 C ATOM 323 CG LEU A 19 10.261 -4.211 17.340 1.00 0.00 C ATOM 324 CD1 LEU A 19 9.295 -4.957 16.416 1.00 0.00 C ATOM 325 CD2 LEU A 19 11.099 -5.229 18.119 1.00 0.00 C ATOM 0 H LEU A 19 10.085 -1.257 17.252 1.00 0.00 H new ATOM 0 HA LEU A 19 12.198 -2.776 18.350 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.603 -2.793 15.744 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.914 -3.934 15.975 1.00 0.00 H new ATOM 0 HG LEU A 19 9.698 -3.591 18.038 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.638 -5.591 17.012 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.696 -4.237 15.858 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.862 -5.575 15.720 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.441 -5.862 18.715 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.662 -5.848 17.420 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.791 -4.703 18.777 1.00 0.00 H new ATOM 337 N VAL A 20 13.047 -0.920 15.751 1.00 0.00 N ATOM 338 CA VAL A 20 14.214 -0.393 15.031 1.00 0.00 C ATOM 339 C VAL A 20 15.047 0.547 15.913 1.00 0.00 C ATOM 340 O VAL A 20 16.276 0.527 15.863 1.00 0.00 O ATOM 341 CB VAL A 20 13.789 0.324 13.733 1.00 0.00 C ATOM 342 CG1 VAL A 20 13.137 -0.684 12.785 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.789 1.445 14.033 1.00 0.00 C ATOM 0 H VAL A 20 12.152 -0.534 15.451 1.00 0.00 H new ATOM 0 HA VAL A 20 14.839 -1.245 14.766 1.00 0.00 H new ATOM 0 HB VAL A 20 14.677 0.757 13.272 1.00 0.00 H new ATOM 0 HG11 VAL A 20 12.836 -0.179 11.867 1.00 0.00 H new ATOM 0 HG12 VAL A 20 13.850 -1.474 12.547 1.00 0.00 H new ATOM 0 HG13 VAL A 20 12.260 -1.119 13.264 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.504 1.936 13.103 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.903 1.024 14.508 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.248 2.173 14.702 1.00 0.00 H new ATOM 353 N THR A 21 14.373 1.371 16.719 1.00 0.00 N ATOM 354 CA THR A 21 15.063 2.314 17.607 1.00 0.00 C ATOM 355 C THR A 21 15.705 1.607 18.806 1.00 0.00 C ATOM 356 O THR A 21 15.015 0.988 19.617 1.00 0.00 O ATOM 357 CB THR A 21 14.077 3.376 18.115 1.00 0.00 C ATOM 358 OG1 THR A 21 12.856 2.755 18.493 1.00 0.00 O ATOM 359 CG2 THR A 21 13.800 4.400 17.014 1.00 0.00 C ATOM 0 H THR A 21 13.355 1.406 16.776 1.00 0.00 H new ATOM 0 HA THR A 21 15.856 2.785 17.026 1.00 0.00 H new ATOM 0 HB THR A 21 14.514 3.880 18.977 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.184 2.903 17.795 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.100 5.150 17.382 1.00 0.00 H new ATOM 0 HG22 THR A 21 14.732 4.885 16.725 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.370 3.896 16.148 1.00 0.00 H new ATOM 367 N GLY A 22 17.027 1.704 18.926 1.00 0.00 N ATOM 368 CA GLY A 22 17.729 1.062 20.041 1.00 0.00 C ATOM 369 C GLY A 22 19.174 0.737 19.672 1.00 0.00 C ATOM 370 O GLY A 22 20.098 1.085 20.401 1.00 0.00 O ATOM 0 H GLY A 22 17.628 2.212 18.277 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.712 1.719 20.911 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.209 0.147 20.323 1.00 0.00 H new