USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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 Single : A 3 THR OG1 : rot 61:sc= 0.37 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 99:sc= 0.938 USER MOD Single : A 8 HIS : no HD1:sc= -1.04 K(o=-1,f=-2) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 1:sc= 0.962 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 3 12.590 -3.446 -2.074 1.00 0.00 N ATOM 2 CA THR A 3 11.443 -3.571 -2.958 1.00 0.00 C ATOM 3 C THR A 3 10.293 -4.193 -2.185 1.00 0.00 C ATOM 4 O THR A 3 9.797 -5.269 -2.524 1.00 0.00 O ATOM 5 CB THR A 3 11.798 -4.427 -4.176 1.00 0.00 C ATOM 6 OG1 THR A 3 12.191 -5.729 -3.778 1.00 0.00 O ATOM 7 CG2 THR A 3 12.921 -3.845 -5.009 1.00 0.00 C ATOM 0 HA THR A 3 11.148 -2.585 -3.317 1.00 0.00 H new ATOM 0 HB THR A 3 10.892 -4.456 -4.782 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.450 -6.165 -3.308 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.123 -4.500 -5.856 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.631 -2.860 -5.373 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.819 -3.756 -4.398 1.00 0.00 H new ATOM 15 N ARG A 4 9.903 -3.510 -1.118 1.00 0.00 N ATOM 16 CA ARG A 4 8.839 -3.973 -0.244 1.00 0.00 C ATOM 17 C ARG A 4 7.669 -2.988 -0.221 1.00 0.00 C ATOM 18 O ARG A 4 7.202 -2.594 0.848 1.00 0.00 O ATOM 19 CB ARG A 4 9.406 -4.150 1.164 1.00 0.00 C ATOM 20 CG ARG A 4 10.211 -5.426 1.344 1.00 0.00 C ATOM 21 CD ARG A 4 11.558 -5.144 1.995 1.00 0.00 C ATOM 22 NE ARG A 4 12.217 -6.371 2.439 1.00 0.00 N ATOM 23 CZ ARG A 4 13.305 -6.393 3.206 1.00 0.00 C ATOM 24 NH1 ARG A 4 13.864 -5.258 3.608 1.00 0.00 N ATOM 25 NH2 ARG A 4 13.837 -7.551 3.569 1.00 0.00 N ATOM 0 H ARG A 4 10.316 -2.621 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 4 8.459 -4.923 -0.620 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.039 -3.295 1.401 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.584 -4.146 1.880 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.649 -6.130 1.958 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.365 -5.901 0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.201 -4.622 1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.417 -4.479 2.847 1.00 0.00 H new ATOM 0 HE ARG A 4 11.820 -7.263 2.144 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.460 -4.364 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 4 14.697 -5.280 4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.413 -8.426 3.261 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.671 -7.567 4.157 1.00 0.00 H new ATOM 39 N LYS A 5 7.205 -2.590 -1.403 1.00 0.00 N ATOM 40 CA LYS A 5 6.094 -1.643 -1.520 1.00 0.00 C ATOM 41 C LYS A 5 4.984 -1.953 -0.516 1.00 0.00 C ATOM 42 O LYS A 5 4.297 -2.969 -0.630 1.00 0.00 O ATOM 43 CB LYS A 5 5.528 -1.662 -2.940 1.00 0.00 C ATOM 44 CG LYS A 5 4.414 -0.653 -3.165 1.00 0.00 C ATOM 45 CD LYS A 5 4.727 0.274 -4.330 1.00 0.00 C ATOM 46 CE LYS A 5 4.038 1.619 -4.172 1.00 0.00 C ATOM 47 NZ LYS A 5 4.852 2.730 -4.740 1.00 0.00 N ATOM 0 H LYS A 5 7.581 -2.908 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 5 6.483 -0.649 -1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.334 -1.464 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.151 -2.661 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.479 -1.179 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.267 -0.064 -2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.805 0.422 -4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.409 -0.192 -5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.067 1.590 -4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.851 1.809 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.347 3.630 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.769 2.774 -4.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.009 2.562 -5.754 1.00 0.00 H new ATOM 61 N SER A 6 4.813 -1.070 0.462 1.00 0.00 N ATOM 62 CA SER A 6 3.787 -1.248 1.483 1.00 0.00 C ATOM 63 C SER A 6 2.401 -0.962 0.914 1.00 0.00 C ATOM 64 O SER A 6 2.018 0.197 0.745 1.00 0.00 O ATOM 65 CB SER A 6 4.059 -0.334 2.679 1.00 0.00 C ATOM 66 OG SER A 6 5.452 -0.176 2.894 1.00 0.00 O ATOM 0 H SER A 6 5.372 -0.224 0.569 1.00 0.00 H new ATOM 0 HA SER A 6 3.818 -2.285 1.816 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.601 0.640 2.508 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.595 -0.751 3.573 1.00 0.00 H new ATOM 0 HG SER A 6 5.749 0.673 2.504 1.00 0.00 H new ATOM 72 N ILE A 7 1.658 -2.026 0.621 1.00 0.00 N ATOM 73 CA ILE A 7 0.315 -1.895 0.067 1.00 0.00 C ATOM 74 C ILE A 7 -0.704 -2.676 0.890 1.00 0.00 C ATOM 75 O ILE A 7 -0.595 -3.893 1.040 1.00 0.00 O ATOM 76 CB ILE A 7 0.259 -2.380 -1.395 1.00 0.00 C ATOM 77 CG1 ILE A 7 1.371 -1.724 -2.214 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.102 -2.080 -2.004 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.337 -0.210 -2.178 1.00 0.00 C ATOM 0 H ILE A 7 1.964 -2.989 0.758 1.00 0.00 H new ATOM 0 HA ILE A 7 0.065 -0.835 0.101 1.00 0.00 H new ATOM 0 HB ILE A 7 0.410 -3.459 -1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.336 -2.067 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.293 -2.057 -3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.124 -2.429 -3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.877 -2.590 -1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.282 -1.005 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.154 0.187 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.387 0.142 -2.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.446 0.132 -1.149 1.00 0.00 H new ATOM 91 N HIS A 8 -1.695 -1.966 1.420 1.00 0.00 N ATOM 92 CA HIS A 8 -2.737 -2.591 2.226 1.00 0.00 C ATOM 93 C HIS A 8 -4.062 -1.854 2.062 1.00 0.00 C ATOM 94 O HIS A 8 -4.203 -0.707 2.484 1.00 0.00 O ATOM 95 CB HIS A 8 -2.331 -2.609 3.702 1.00 0.00 C ATOM 96 CG HIS A 8 -0.975 -3.198 3.941 1.00 0.00 C ATOM 97 ND1 HIS A 8 -0.677 -4.524 3.710 1.00 0.00 N ATOM 98 CD2 HIS A 8 0.170 -2.631 4.396 1.00 0.00 C ATOM 99 CE1 HIS A 8 0.590 -4.748 4.013 1.00 0.00 C ATOM 100 NE2 HIS A 8 1.126 -3.617 4.431 1.00 0.00 N ATOM 0 H HIS A 8 -1.798 -0.958 1.306 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.863 -3.617 1.880 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.349 -1.590 4.088 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.070 -3.177 4.267 1.00 0.00 H new ATOM 0 HD2 HIS A 8 0.305 -1.597 4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.100 -5.696 3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.093 -3.495 4.731 1.00 0.00 H new ATOM 109 N ILE A 9 -5.033 -2.521 1.445 1.00 0.00 N ATOM 110 CA ILE A 9 -6.347 -1.928 1.223 1.00 0.00 C ATOM 111 C ILE A 9 -7.459 -2.918 1.554 1.00 0.00 C ATOM 112 O ILE A 9 -7.223 -4.122 1.651 1.00 0.00 O ATOM 113 CB ILE A 9 -6.515 -1.449 -0.232 1.00 0.00 C ATOM 114 CG1 ILE A 9 -6.352 -2.621 -1.206 1.00 0.00 C ATOM 115 CG2 ILE A 9 -5.518 -0.341 -0.547 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.930 -3.127 -1.324 1.00 0.00 C ATOM 0 H ILE A 9 -4.934 -3.472 1.090 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.420 -1.067 1.888 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.521 -1.046 -0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.993 -3.441 -0.883 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.701 -2.313 -2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.651 -0.015 -1.578 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.686 0.501 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.503 -0.716 -0.413 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.896 -3.956 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.286 -2.322 -1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.583 -3.468 -0.349 1.00 0.00 H new ATOM 128 N GLY A 10 -8.673 -2.401 1.726 1.00 0.00 N ATOM 129 CA GLY A 10 -9.802 -3.254 2.044 1.00 0.00 C ATOM 130 C GLY A 10 -10.988 -3.018 1.123 1.00 0.00 C ATOM 131 O GLY A 10 -10.816 -2.556 -0.003 1.00 0.00 O ATOM 0 H GLY A 10 -8.893 -1.408 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.495 -4.298 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.107 -3.078 3.076 1.00 0.00 H new ATOM 135 N PRO A 11 -12.212 -3.328 1.582 1.00 0.00 N ATOM 136 CA PRO A 11 -13.426 -3.142 0.782 1.00 0.00 C ATOM 137 C PRO A 11 -13.780 -1.670 0.593 1.00 0.00 C ATOM 138 O PRO A 11 -14.455 -1.302 -0.369 1.00 0.00 O ATOM 139 CB PRO A 11 -14.506 -3.850 1.602 1.00 0.00 C ATOM 140 CG PRO A 11 -14.008 -3.800 3.004 1.00 0.00 C ATOM 141 CD PRO A 11 -12.509 -3.884 2.915 1.00 0.00 C ATOM 0 HA PRO A 11 -13.310 -3.537 -0.227 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -15.469 -3.349 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.647 -4.878 1.268 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.319 -2.878 3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.411 -4.626 3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.027 -3.309 3.706 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.158 -4.912 3.009 1.00 0.00 H new ATOM 149 N GLY A 12 -13.321 -0.833 1.517 1.00 0.00 N ATOM 150 CA GLY A 12 -13.599 0.587 1.434 1.00 0.00 C ATOM 151 C GLY A 12 -12.828 1.266 0.319 1.00 0.00 C ATOM 152 O GLY A 12 -12.775 0.764 -0.804 1.00 0.00 O ATOM 0 H GLY A 12 -12.761 -1.114 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.667 0.736 1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.349 1.059 2.384 1.00 0.00 H new ATOM 156 N ARG A 13 -12.226 2.411 0.629 1.00 0.00 N ATOM 157 CA ARG A 13 -11.453 3.157 -0.357 1.00 0.00 C ATOM 158 C ARG A 13 -10.290 3.891 0.308 1.00 0.00 C ATOM 159 O ARG A 13 -10.314 5.113 0.453 1.00 0.00 O ATOM 160 CB ARG A 13 -12.352 4.155 -1.090 1.00 0.00 C ATOM 161 CG ARG A 13 -13.247 3.513 -2.136 1.00 0.00 C ATOM 162 CD ARG A 13 -14.299 4.487 -2.643 1.00 0.00 C ATOM 163 NE ARG A 13 -15.208 4.914 -1.580 1.00 0.00 N ATOM 164 CZ ARG A 13 -16.335 5.586 -1.797 1.00 0.00 C ATOM 165 NH1 ARG A 13 -16.699 5.908 -3.031 1.00 0.00 N ATOM 166 NH2 ARG A 13 -17.102 5.937 -0.774 1.00 0.00 N ATOM 0 H ARG A 13 -12.259 2.841 1.553 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.046 2.448 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.974 4.674 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -11.728 4.908 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.640 3.164 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -13.736 2.637 -1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.808 5.360 -3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.872 4.018 -3.443 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.964 4.683 -0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.113 5.640 -3.822 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -17.565 6.423 -3.189 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.827 5.692 0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.967 6.452 -0.938 1.00 0.00 H new ATOM 180 N ALA A 14 -9.274 3.134 0.708 1.00 0.00 N ATOM 181 CA ALA A 14 -8.102 3.710 1.357 1.00 0.00 C ATOM 182 C ALA A 14 -6.816 3.114 0.793 1.00 0.00 C ATOM 183 O ALA A 14 -6.394 2.030 1.193 1.00 0.00 O ATOM 184 CB ALA A 14 -8.172 3.493 2.860 1.00 0.00 C ATOM 0 H ALA A 14 -9.238 2.121 0.594 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.094 4.781 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.291 3.928 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.068 3.971 3.255 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.207 2.424 3.072 1.00 0.00 H new ATOM 190 N PHE A 15 -6.197 3.831 -0.140 1.00 0.00 N ATOM 191 CA PHE A 15 -4.958 3.374 -0.760 1.00 0.00 C ATOM 192 C PHE A 15 -3.746 3.867 0.022 1.00 0.00 C ATOM 193 O PHE A 15 -3.357 5.031 -0.086 1.00 0.00 O ATOM 194 CB PHE A 15 -4.879 3.856 -2.210 1.00 0.00 C ATOM 195 CG PHE A 15 -5.240 2.797 -3.214 1.00 0.00 C ATOM 196 CD1 PHE A 15 -4.696 1.525 -3.124 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.123 3.076 -4.244 1.00 0.00 C ATOM 198 CE1 PHE A 15 -5.026 0.551 -4.047 1.00 0.00 C ATOM 199 CE2 PHE A 15 -6.456 2.104 -5.169 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.909 0.840 -5.069 1.00 0.00 C ATOM 0 H PHE A 15 -6.533 4.731 -0.483 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.955 2.284 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.545 4.709 -2.338 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.868 4.208 -2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.008 1.293 -2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.555 4.062 -4.325 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.594 -0.436 -3.969 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.144 2.333 -5.970 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.171 0.079 -5.789 1.00 0.00 H new ATOM 210 N TYR A 16 -3.152 2.976 0.809 1.00 0.00 N ATOM 211 CA TYR A 16 -1.984 3.322 1.610 1.00 0.00 C ATOM 212 C TYR A 16 -0.707 2.781 0.975 1.00 0.00 C ATOM 213 O TYR A 16 -0.498 1.569 0.913 1.00 0.00 O ATOM 214 CB TYR A 16 -2.135 2.776 3.030 1.00 0.00 C ATOM 215 CG TYR A 16 -3.261 3.419 3.809 1.00 0.00 C ATOM 216 CD1 TYR A 16 -3.406 4.800 3.843 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.179 2.644 4.508 1.00 0.00 C ATOM 218 CE1 TYR A 16 -4.435 5.392 4.551 1.00 0.00 C ATOM 219 CE2 TYR A 16 -5.209 3.229 5.220 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.332 4.602 5.238 1.00 0.00 C ATOM 221 OH TYR A 16 -6.357 5.188 5.946 1.00 0.00 O ATOM 0 H TYR A 16 -3.460 2.009 0.909 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.912 4.409 1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.306 1.701 2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.200 2.925 3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.703 5.421 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.086 1.568 4.495 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.536 6.467 4.566 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.914 2.614 5.759 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.900 4.492 6.372 1.00 0.00 H new ATOM 231 N THR A 17 0.143 3.689 0.506 1.00 0.00 N ATOM 232 CA THR A 17 1.404 3.309 -0.124 1.00 0.00 C ATOM 233 C THR A 17 2.535 4.220 0.337 1.00 0.00 C ATOM 234 O THR A 17 2.505 5.428 0.103 1.00 0.00 O ATOM 235 CB THR A 17 1.276 3.359 -1.646 1.00 0.00 C ATOM 236 OG1 THR A 17 1.339 4.695 -2.112 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.013 2.755 -2.161 1.00 0.00 C ATOM 0 H THR A 17 -0.018 4.695 0.550 1.00 0.00 H new ATOM 0 HA THR A 17 1.639 2.288 0.176 1.00 0.00 H new ATOM 0 HB THR A 17 2.111 2.768 -2.023 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.473 5.300 -1.353 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.038 2.824 -3.249 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.069 1.708 -1.862 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.861 3.297 -1.743 1.00 0.00 H new ATOM 245 N THR A 18 3.529 3.633 0.994 1.00 0.00 N ATOM 246 CA THR A 18 4.668 4.399 1.490 1.00 0.00 C ATOM 247 C THR A 18 5.934 3.548 1.523 1.00 0.00 C ATOM 248 O THR A 18 5.871 2.324 1.653 1.00 0.00 O ATOM 249 CB THR A 18 4.371 4.945 2.886 1.00 0.00 C ATOM 250 OG1 THR A 18 4.091 3.889 3.788 1.00 0.00 O ATOM 251 CG2 THR A 18 3.197 5.901 2.919 1.00 0.00 C ATOM 0 H THR A 18 3.570 2.634 1.195 1.00 0.00 H new ATOM 0 HA THR A 18 4.835 5.232 0.807 1.00 0.00 H new ATOM 0 HB THR A 18 5.269 5.489 3.180 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.905 4.258 4.677 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.041 6.251 3.940 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.403 6.753 2.271 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.300 5.388 2.570 1.00 0.00 H new ATOM 259 N GLY A 19 7.084 4.211 1.411 1.00 0.00 N ATOM 260 CA GLY A 19 8.358 3.514 1.435 1.00 0.00 C ATOM 261 C GLY A 19 8.469 2.454 0.358 1.00 0.00 C ATOM 262 O GLY A 19 7.458 1.976 -0.156 1.00 0.00 O ATOM 0 H GLY A 19 7.155 5.223 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.164 4.237 1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.494 3.049 2.411 1.00 0.00 H new ATOM 266 N GLU A 20 9.700 2.085 0.016 1.00 0.00 N ATOM 267 CA GLU A 20 9.937 1.070 -1.005 1.00 0.00 C ATOM 268 C GLU A 20 9.419 1.556 -2.357 1.00 0.00 C ATOM 269 O GLU A 20 8.342 2.145 -2.439 1.00 0.00 O ATOM 270 CB GLU A 20 9.263 -0.248 -0.600 1.00 0.00 C ATOM 271 CG GLU A 20 9.827 -0.851 0.684 1.00 0.00 C ATOM 272 CD GLU A 20 9.886 0.135 1.834 1.00 0.00 C ATOM 273 OE1 GLU A 20 10.921 0.820 1.975 1.00 0.00 O ATOM 274 OE2 GLU A 20 8.898 0.224 2.593 1.00 0.00 O ATOM 0 H GLU A 20 10.547 2.473 0.430 1.00 0.00 H new ATOM 0 HA GLU A 20 11.009 0.893 -1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.194 -0.076 -0.472 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.375 -0.968 -1.410 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.214 -1.704 0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.830 -1.231 0.489 1.00 0.00 H new ATOM 281 N ILE A 21 10.202 1.343 -3.414 1.00 0.00 N ATOM 282 CA ILE A 21 9.813 1.804 -4.746 1.00 0.00 C ATOM 283 C ILE A 21 9.711 0.668 -5.763 1.00 0.00 C ATOM 284 O ILE A 21 10.582 0.511 -6.620 1.00 0.00 O ATOM 285 CB ILE A 21 10.806 2.855 -5.282 1.00 0.00 C ATOM 286 CG1 ILE A 21 11.139 3.889 -4.204 1.00 0.00 C ATOM 287 CG2 ILE A 21 10.238 3.535 -6.518 1.00 0.00 C ATOM 288 CD1 ILE A 21 12.625 4.084 -3.997 1.00 0.00 C ATOM 0 H ILE A 21 11.099 0.860 -3.376 1.00 0.00 H new ATOM 0 HA ILE A 21 8.824 2.246 -4.626 1.00 0.00 H new ATOM 0 HB ILE A 21 11.729 2.346 -5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.689 4.844 -4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.686 3.580 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.949 4.274 -6.886 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.056 2.790 -7.292 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.300 4.029 -6.263 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.789 4.830 -3.219 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.077 3.139 -3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 21 13.081 4.423 -4.927 1.00 0.00 H new TER 300 ILE A 21