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= -0.929! K(o=-1.4!,f=-6) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 134:sc= -0.451! (180deg=0) USER MOD Single : A 15 THR OG1 : rot -88:sc= 1.02 USER MOD Single : A 17 HIS : no HD1:sc= -0.0703 X(o=-0.07,f=-0.0086) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 96 N PHE A 6 -7.942 4.119 12.877 1.00 0.00 N ATOM 97 CA PHE A 6 -6.705 4.911 12.889 1.00 0.00 C ATOM 98 C PHE A 6 -5.851 4.587 14.121 1.00 0.00 C ATOM 99 O PHE A 6 -4.623 4.590 14.057 1.00 0.00 O ATOM 100 CB PHE A 6 -7.036 6.410 12.864 1.00 0.00 C ATOM 101 CG PHE A 6 -7.530 6.803 11.487 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.842 7.173 11.304 1.00 0.00 C ATOM 103 CD2 PHE A 6 -6.665 6.786 10.418 1.00 0.00 C ATOM 104 CE1 PHE A 6 -9.288 7.528 10.053 1.00 0.00 C ATOM 105 CE2 PHE A 6 -7.112 7.140 9.167 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.424 7.511 8.984 1.00 0.00 C ATOM 0 HA PHE A 6 -6.132 4.653 11.998 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.796 6.636 13.612 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.151 6.992 13.123 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.522 7.185 12.143 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.635 6.495 10.561 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.318 7.820 9.910 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.433 7.127 8.327 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.775 7.789 8.001 1.00 0.00 H new ATOM 116 N ARG A 7 -6.516 4.310 15.244 1.00 0.00 N ATOM 117 CA ARG A 7 -5.815 3.983 16.491 1.00 0.00 C ATOM 118 C ARG A 7 -4.989 2.699 16.333 1.00 0.00 C ATOM 119 O ARG A 7 -3.849 2.621 16.792 1.00 0.00 O ATOM 120 CB ARG A 7 -6.827 3.811 17.633 1.00 0.00 C ATOM 121 CG ARG A 7 -6.084 3.569 18.952 1.00 0.00 C ATOM 122 CD ARG A 7 -7.094 3.348 20.080 1.00 0.00 C ATOM 123 NE ARG A 7 -7.845 4.577 20.343 1.00 0.00 N ATOM 124 CZ ARG A 7 -8.848 4.602 21.214 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.180 3.516 21.857 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.500 5.712 21.427 1.00 0.00 N ATOM 0 H ARG A 7 -7.533 4.305 15.318 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.138 4.804 16.727 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.452 4.700 17.715 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.491 2.973 17.420 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.432 2.700 18.859 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.447 4.422 19.183 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.781 2.546 19.809 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.575 3.031 20.984 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.593 5.432 19.847 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.670 2.649 21.691 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.950 3.535 22.526 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.240 6.561 20.925 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.270 5.731 22.096 1.00 0.00 H new ATOM 140 N GLY A 8 -5.574 1.695 15.674 1.00 0.00 N ATOM 141 CA GLY A 8 -4.882 0.418 15.449 1.00 0.00 C ATOM 142 C GLY A 8 -3.670 0.596 14.531 1.00 0.00 C ATOM 143 O GLY A 8 -2.650 -0.067 14.699 1.00 0.00 O ATOM 0 H GLY A 8 -6.517 1.738 15.289 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.560 0.004 16.404 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.573 -0.300 15.007 1.00 0.00 H new ATOM 147 N ILE A 9 -3.791 1.509 13.567 1.00 0.00 N ATOM 148 CA ILE A 9 -2.692 1.785 12.630 1.00 0.00 C ATOM 149 C ILE A 9 -1.490 2.388 13.369 1.00 0.00 C ATOM 150 O ILE A 9 -0.344 1.996 13.141 1.00 0.00 O ATOM 151 CB ILE A 9 -3.165 2.748 11.528 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.180 2.036 10.625 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.964 3.200 10.686 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.872 3.062 9.720 1.00 0.00 C ATOM 0 H ILE A 9 -4.630 2.068 13.412 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.384 0.844 12.174 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.633 3.618 11.988 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.677 1.282 10.019 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.920 1.515 11.233 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.303 3.882 9.906 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.242 3.709 11.325 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.493 2.330 10.228 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.593 2.554 9.079 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.389 3.799 10.335 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.127 3.563 9.102 1.00 0.00 H new ATOM 166 N VAL A 10 -1.766 3.342 14.260 1.00 0.00 N ATOM 167 CA VAL A 10 -0.710 3.999 15.040 1.00 0.00 C ATOM 168 C VAL A 10 -0.014 2.998 15.973 1.00 0.00 C ATOM 169 O VAL A 10 1.203 3.043 16.151 1.00 0.00 O ATOM 170 CB VAL A 10 -1.298 5.150 15.870 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.199 5.774 16.736 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.870 6.220 14.932 1.00 0.00 C ATOM 0 H VAL A 10 -2.708 3.678 14.461 1.00 0.00 H new ATOM 0 HA VAL A 10 0.026 4.396 14.341 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.091 4.762 16.510 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.619 6.590 17.324 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.210 5.017 17.406 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.595 6.159 16.095 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.287 7.036 15.522 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.076 6.604 14.291 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.654 5.781 14.315 1.00 0.00 H new ATOM 182 N HIS A 11 -0.799 2.097 16.564 1.00 0.00 N ATOM 183 CA HIS A 11 -0.251 1.084 17.475 1.00 0.00 C ATOM 184 C HIS A 11 0.633 0.089 16.711 1.00 0.00 C ATOM 185 O HIS A 11 1.701 -0.297 17.187 1.00 0.00 O ATOM 186 CB HIS A 11 -1.391 0.335 18.175 1.00 0.00 C ATOM 187 CG HIS A 11 -1.760 1.049 19.449 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.871 1.198 20.502 1.00 0.00 N ATOM 189 CD2 HIS A 11 -2.921 1.661 19.851 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.506 1.875 21.477 1.00 0.00 C ATOM 191 NE2 HIS A 11 -2.760 2.181 21.131 1.00 0.00 N ATOM 0 H HIS A 11 -1.809 2.045 16.432 1.00 0.00 H new ATOM 0 HA HIS A 11 0.360 1.589 18.223 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.258 0.274 17.517 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.086 -0.688 18.395 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.824 1.729 19.262 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.057 2.139 22.423 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.450 2.687 21.686 1.00 0.00 H new ATOM 199 N VAL A 12 0.182 -0.321 15.521 1.00 0.00 N ATOM 200 CA VAL A 12 0.945 -1.271 14.697 1.00 0.00 C ATOM 201 C VAL A 12 2.323 -0.697 14.340 1.00 0.00 C ATOM 202 O VAL A 12 3.345 -1.371 14.506 1.00 0.00 O ATOM 203 CB VAL A 12 0.171 -1.586 13.406 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.099 -2.280 12.402 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.005 -2.513 13.724 1.00 0.00 C ATOM 0 H VAL A 12 -0.699 -0.015 15.108 1.00 0.00 H new ATOM 0 HA VAL A 12 1.085 -2.186 15.272 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.200 -0.655 12.978 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.547 -2.501 11.489 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.938 -1.624 12.169 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.473 -3.208 12.834 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.552 -2.735 12.807 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.630 -3.441 14.156 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.671 -2.025 14.435 1.00 0.00 H new ATOM 215 N GLY A 13 2.343 0.556 13.865 1.00 0.00 N ATOM 216 CA GLY A 13 3.601 1.223 13.498 1.00 0.00 C ATOM 217 C GLY A 13 4.467 1.480 14.728 1.00 0.00 C ATOM 218 O GLY A 13 5.693 1.504 14.642 1.00 0.00 O ATOM 0 H GLY A 13 1.508 1.126 13.726 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.149 0.606 12.786 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.383 2.167 12.999 1.00 0.00 H new ATOM 222 N LYS A 14 3.815 1.663 15.874 1.00 0.00 N ATOM 223 CA LYS A 14 4.528 1.913 17.129 1.00 0.00 C ATOM 224 C LYS A 14 5.482 0.756 17.450 1.00 0.00 C ATOM 225 O LYS A 14 6.576 0.968 17.972 1.00 0.00 O ATOM 226 CB LYS A 14 3.524 2.084 18.274 1.00 0.00 C ATOM 227 CG LYS A 14 4.264 2.467 19.557 1.00 0.00 C ATOM 228 CD LYS A 14 3.248 2.741 20.673 1.00 0.00 C ATOM 229 CE LYS A 14 2.540 1.436 21.061 1.00 0.00 C ATOM 230 NZ LYS A 14 1.462 1.728 22.050 1.00 0.00 N ATOM 0 H LYS A 14 2.799 1.643 15.962 1.00 0.00 H new ATOM 0 HA LYS A 14 5.112 2.827 17.017 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.795 2.854 18.020 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.969 1.158 18.425 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.938 1.664 19.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.878 3.351 19.385 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.753 3.164 21.541 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.517 3.477 20.339 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.117 0.963 20.175 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.257 0.734 21.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.594 1.226 21.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.761 1.410 22.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.278 2.751 22.071 1.00 0.00 H new ATOM 244 N THR A 15 5.057 -0.467 17.129 1.00 0.00 N ATOM 245 CA THR A 15 5.882 -1.654 17.380 1.00 0.00 C ATOM 246 C THR A 15 7.140 -1.639 16.508 1.00 0.00 C ATOM 247 O THR A 15 8.241 -1.923 16.981 1.00 0.00 O ATOM 248 CB THR A 15 5.075 -2.926 17.086 1.00 0.00 C ATOM 249 OG1 THR A 15 4.813 -3.013 15.690 1.00 0.00 O ATOM 250 CG2 THR A 15 3.749 -2.881 17.846 1.00 0.00 C ATOM 0 H THR A 15 4.154 -0.663 16.698 1.00 0.00 H new ATOM 0 HA THR A 15 6.181 -1.643 18.428 1.00 0.00 H new ATOM 0 HB THR A 15 5.649 -3.796 17.405 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.982 -2.536 15.483 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.178 -3.785 17.635 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.945 -2.817 18.916 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.177 -2.009 17.529 1.00 0.00 H new ATOM 258 N ILE A 16 6.966 -1.301 15.232 1.00 0.00 N ATOM 259 CA ILE A 16 8.093 -1.246 14.295 1.00 0.00 C ATOM 260 C ILE A 16 9.070 -0.130 14.689 1.00 0.00 C ATOM 261 O ILE A 16 10.285 -0.333 14.709 1.00 0.00 O ATOM 262 CB ILE A 16 7.575 -1.011 12.869 1.00 0.00 C ATOM 263 CG1 ILE A 16 6.782 -2.238 12.402 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.762 -0.786 11.922 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.964 -1.878 11.157 1.00 0.00 C ATOM 0 H ILE A 16 6.063 -1.062 14.822 1.00 0.00 H new ATOM 0 HA ILE A 16 8.623 -2.198 14.333 1.00 0.00 H new ATOM 0 HB ILE A 16 6.929 -0.133 12.861 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.462 -3.059 12.177 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.120 -2.580 13.198 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.393 -0.619 10.910 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.329 0.085 12.250 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.408 -1.664 11.933 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.401 -2.751 10.826 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.273 -1.070 11.397 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.636 -1.557 10.361 1.00 0.00 H new ATOM 277 N HIS A 17 8.527 1.047 15.006 1.00 0.00 N ATOM 278 CA HIS A 17 9.357 2.194 15.399 1.00 0.00 C ATOM 279 C HIS A 17 10.150 1.886 16.676 1.00 0.00 C ATOM 280 O HIS A 17 11.327 2.238 16.785 1.00 0.00 O ATOM 281 CB HIS A 17 8.470 3.425 15.627 1.00 0.00 C ATOM 282 CG HIS A 17 7.922 3.905 14.310 1.00 0.00 C ATOM 283 ND1 HIS A 17 6.842 4.768 14.229 1.00 0.00 N ATOM 284 CD2 HIS A 17 8.297 3.651 13.014 1.00 0.00 C ATOM 285 CE1 HIS A 17 6.604 5.000 12.925 1.00 0.00 C ATOM 286 NE2 HIS A 17 7.463 4.343 12.141 1.00 0.00 N ATOM 0 H HIS A 17 7.524 1.233 14.999 1.00 0.00 H new ATOM 0 HA HIS A 17 10.064 2.396 14.594 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.652 3.176 16.303 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.047 4.218 16.103 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.115 3.011 12.717 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.815 5.639 12.557 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.500 4.348 11.122 1.00 0.00 H new ATOM 294 N ARG A 18 9.497 1.224 17.633 1.00 0.00 N ATOM 295 CA ARG A 18 10.151 0.856 18.895 1.00 0.00 C ATOM 296 C ARG A 18 11.259 -0.179 18.656 1.00 0.00 C ATOM 297 O ARG A 18 12.342 -0.085 19.233 1.00 0.00 O ATOM 298 CB ARG A 18 9.118 0.296 19.887 1.00 0.00 C ATOM 299 CG ARG A 18 9.822 -0.174 21.173 1.00 0.00 C ATOM 300 CD ARG A 18 10.344 1.037 21.953 1.00 0.00 C ATOM 301 NE ARG A 18 11.747 1.297 21.615 1.00 0.00 N ATOM 302 CZ ARG A 18 12.443 2.246 22.232 1.00 0.00 C ATOM 303 NH1 ARG A 18 11.880 2.968 23.162 1.00 0.00 N ATOM 304 NH2 ARG A 18 13.690 2.456 21.908 1.00 0.00 N ATOM 0 H ARG A 18 8.522 0.932 17.562 1.00 0.00 H new ATOM 0 HA ARG A 18 10.602 1.754 19.317 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.380 1.061 20.126 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.580 -0.536 19.433 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.128 -0.744 21.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.648 -0.840 20.923 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.739 1.914 21.723 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.249 0.856 23.024 1.00 0.00 H new ATOM 0 HE ARG A 18 12.198 0.738 20.891 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.906 2.804 23.415 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.414 3.696 23.636 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.130 1.892 21.181 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.224 3.184 22.382 1.00 0.00 H new ATOM 318 N LEU A 19 10.976 -1.170 17.810 1.00 0.00 N ATOM 319 CA LEU A 19 11.956 -2.222 17.509 1.00 0.00 C ATOM 320 C LEU A 19 13.198 -1.644 16.814 1.00 0.00 C ATOM 321 O LEU A 19 14.330 -1.970 17.170 1.00 0.00 O ATOM 322 CB LEU A 19 11.313 -3.292 16.611 1.00 0.00 C ATOM 323 CG LEU A 19 12.331 -4.400 16.305 1.00 0.00 C ATOM 324 CD1 LEU A 19 12.684 -5.143 17.596 1.00 0.00 C ATOM 325 CD2 LEU A 19 11.728 -5.387 15.303 1.00 0.00 C ATOM 0 H LEU A 19 10.085 -1.269 17.323 1.00 0.00 H new ATOM 0 HA LEU A 19 12.270 -2.671 18.451 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.439 -3.716 17.105 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.966 -2.839 15.682 1.00 0.00 H new ATOM 0 HG LEU A 19 13.232 -3.955 15.882 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.407 -5.929 17.377 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.115 -4.443 18.312 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.782 -5.586 18.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.451 -6.173 15.086 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.826 -5.830 15.726 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.476 -4.862 14.382 1.00 0.00 H new ATOM 337 N VAL A 20 12.971 -0.785 15.822 1.00 0.00 N ATOM 338 CA VAL A 20 14.075 -0.161 15.082 1.00 0.00 C ATOM 339 C VAL A 20 14.857 0.825 15.963 1.00 0.00 C ATOM 340 O VAL A 20 16.089 0.835 15.962 1.00 0.00 O ATOM 341 CB VAL A 20 13.527 0.572 13.847 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.640 1.408 13.205 1.00 0.00 C ATOM 343 CG2 VAL A 20 13.016 -0.452 12.828 1.00 0.00 C ATOM 0 H VAL A 20 12.041 -0.504 15.511 1.00 0.00 H new ATOM 0 HA VAL A 20 14.758 -0.951 14.770 1.00 0.00 H new ATOM 0 HB VAL A 20 12.710 1.226 14.153 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.247 1.926 12.330 1.00 0.00 H new ATOM 0 HG12 VAL A 20 15.007 2.139 13.925 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.458 0.754 12.903 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.628 0.068 11.953 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.835 -1.106 12.528 1.00 0.00 H new ATOM 0 HG23 VAL A 20 12.222 -1.048 13.278 1.00 0.00 H new ATOM 353 N THR A 21 14.132 1.654 16.713 1.00 0.00 N ATOM 354 CA THR A 21 14.764 2.643 17.595 1.00 0.00 C ATOM 355 C THR A 21 15.378 1.980 18.833 1.00 0.00 C ATOM 356 O THR A 21 14.674 1.341 19.615 1.00 0.00 O ATOM 357 CB THR A 21 13.726 3.682 18.036 1.00 0.00 C ATOM 358 OG1 THR A 21 12.909 4.029 16.927 1.00 0.00 O ATOM 359 CG2 THR A 21 14.438 4.934 18.553 1.00 0.00 C ATOM 0 H THR A 21 13.112 1.663 16.730 1.00 0.00 H new ATOM 0 HA THR A 21 15.564 3.128 17.035 1.00 0.00 H new ATOM 0 HB THR A 21 13.109 3.263 18.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.067 3.530 16.972 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.698 5.671 18.866 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.068 4.670 19.402 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.056 5.355 17.760 1.00 0.00 H new ATOM 367 N GLY A 22 16.686 2.145 19.018 1.00 0.00 N ATOM 368 CA GLY A 22 17.372 1.557 20.174 1.00 0.00 C ATOM 369 C GLY A 22 17.532 2.578 21.300 1.00 0.00 C ATOM 370 O GLY A 22 16.565 3.230 21.695 1.00 0.00 O ATOM 0 H GLY A 22 17.290 2.675 18.391 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.808 0.698 20.536 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.352 1.190 19.870 1.00 0.00 H new