USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=6 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 28:sc= 0.112 USER MOD Single : A 5 LYS NZ :NH3+ -112:sc= -0.691 (180deg=-4.14!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.312 X(o=-0.31,f=-0.017) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -3:sc= 1.02 USER MOD Single : A 18 THR OG1 : rot 29:sc= 0.0815 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 3 14.416 -2.478 0.769 1.00 0.00 N ATOM 2 CA THR A 3 13.796 -1.515 -0.134 1.00 0.00 C ATOM 3 C THR A 3 12.600 -2.138 -0.849 1.00 0.00 C ATOM 4 O THR A 3 12.700 -2.546 -2.006 1.00 0.00 O ATOM 5 CB THR A 3 14.816 -1.018 -1.161 1.00 0.00 C ATOM 6 OG1 THR A 3 15.946 -0.459 -0.515 1.00 0.00 O ATOM 7 CG2 THR A 3 14.257 0.032 -2.098 1.00 0.00 C ATOM 0 HA THR A 3 13.446 -0.669 0.458 1.00 0.00 H new ATOM 0 HB THR A 3 15.090 -1.896 -1.746 1.00 0.00 H new ATOM 0 HG1 THR A 3 16.060 -0.876 0.364 1.00 0.00 H new ATOM 0 HG21 THR A 3 15.031 0.342 -2.801 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.413 -0.384 -2.648 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.925 0.895 -1.521 1.00 0.00 H new ATOM 15 N ARG A 4 11.472 -2.209 -0.148 1.00 0.00 N ATOM 16 CA ARG A 4 10.257 -2.784 -0.712 1.00 0.00 C ATOM 17 C ARG A 4 9.127 -1.759 -0.734 1.00 0.00 C ATOM 18 O ARG A 4 9.346 -0.572 -0.495 1.00 0.00 O ATOM 19 CB ARG A 4 9.838 -4.017 0.089 1.00 0.00 C ATOM 20 CG ARG A 4 9.344 -3.692 1.486 1.00 0.00 C ATOM 21 CD ARG A 4 9.915 -4.652 2.518 1.00 0.00 C ATOM 22 NE ARG A 4 9.042 -4.790 3.681 1.00 0.00 N ATOM 23 CZ ARG A 4 7.955 -5.559 3.703 1.00 0.00 C ATOM 24 NH1 ARG A 4 7.607 -6.259 2.631 1.00 0.00 N ATOM 25 NH2 ARG A 4 7.214 -5.627 4.801 1.00 0.00 N ATOM 0 H ARG A 4 11.375 -1.875 0.811 1.00 0.00 H new ATOM 0 HA ARG A 4 10.465 -3.082 -1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.052 -4.542 -0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.685 -4.699 0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.625 -2.671 1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.255 -3.739 1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.065 -5.629 2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.894 -4.297 2.840 1.00 0.00 H new ATOM 0 HE ARG A 4 9.279 -4.267 4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.173 -6.210 1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.773 -6.846 2.654 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.477 -5.090 5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.381 -6.216 4.819 1.00 0.00 H new ATOM 39 N LYS A 5 7.917 -2.226 -1.022 1.00 0.00 N ATOM 40 CA LYS A 5 6.750 -1.351 -1.073 1.00 0.00 C ATOM 41 C LYS A 5 5.591 -1.942 -0.280 1.00 0.00 C ATOM 42 O LYS A 5 5.298 -3.134 -0.382 1.00 0.00 O ATOM 43 CB LYS A 5 6.324 -1.117 -2.523 1.00 0.00 C ATOM 44 CG LYS A 5 5.869 -2.383 -3.234 1.00 0.00 C ATOM 45 CD LYS A 5 4.386 -2.336 -3.573 1.00 0.00 C ATOM 46 CE LYS A 5 3.651 -3.547 -3.023 1.00 0.00 C ATOM 47 NZ LYS A 5 2.201 -3.522 -3.364 1.00 0.00 N ATOM 0 H LYS A 5 7.718 -3.206 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 5 7.024 -0.396 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.514 -0.388 -2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.158 -0.681 -3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.447 -2.515 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.071 -3.248 -2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.947 -1.426 -3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.260 -2.293 -4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.101 -4.456 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.768 -3.581 -1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.643 -3.380 -2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.014 -2.743 -4.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.932 -4.425 -3.805 1.00 0.00 H new ATOM 61 N SER A 6 4.933 -1.101 0.512 1.00 0.00 N ATOM 62 CA SER A 6 3.803 -1.540 1.324 1.00 0.00 C ATOM 63 C SER A 6 2.512 -0.871 0.862 1.00 0.00 C ATOM 64 O SER A 6 2.410 0.355 0.841 1.00 0.00 O ATOM 65 CB SER A 6 4.056 -1.223 2.799 1.00 0.00 C ATOM 66 OG SER A 6 5.429 -1.360 3.123 1.00 0.00 O ATOM 0 H SER A 6 5.163 -0.112 0.609 1.00 0.00 H new ATOM 0 HA SER A 6 3.696 -2.618 1.205 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.728 -0.207 3.017 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.463 -1.891 3.424 1.00 0.00 H new ATOM 0 HG SER A 6 5.564 -1.150 4.071 1.00 0.00 H new ATOM 72 N ILE A 7 1.529 -1.687 0.493 1.00 0.00 N ATOM 73 CA ILE A 7 0.246 -1.174 0.031 1.00 0.00 C ATOM 74 C ILE A 7 -0.912 -1.843 0.762 1.00 0.00 C ATOM 75 O ILE A 7 -0.860 -3.034 1.071 1.00 0.00 O ATOM 76 CB ILE A 7 0.072 -1.379 -1.487 1.00 0.00 C ATOM 77 CG1 ILE A 7 1.265 -0.788 -2.244 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.231 -0.753 -1.967 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.350 0.720 -2.162 1.00 0.00 C ATOM 0 H ILE A 7 1.597 -2.705 0.505 1.00 0.00 H new ATOM 0 HA ILE A 7 0.237 -0.106 0.248 1.00 0.00 H new ATOM 0 HB ILE A 7 0.030 -2.449 -1.689 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.185 -1.217 -1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.202 -1.083 -3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.335 -0.908 -3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.070 -1.218 -1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.221 0.316 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.219 1.066 -2.721 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.447 1.159 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.445 1.023 -1.119 1.00 0.00 H new ATOM 91 N HIS A 8 -1.957 -1.069 1.038 1.00 0.00 N ATOM 92 CA HIS A 8 -3.130 -1.585 1.736 1.00 0.00 C ATOM 93 C HIS A 8 -4.390 -1.388 0.903 1.00 0.00 C ATOM 94 O HIS A 8 -4.898 -0.272 0.778 1.00 0.00 O ATOM 95 CB HIS A 8 -3.287 -0.893 3.091 1.00 0.00 C ATOM 96 CG HIS A 8 -4.179 -1.631 4.042 1.00 0.00 C ATOM 97 ND1 HIS A 8 -3.846 -1.864 5.359 1.00 0.00 N ATOM 98 CD2 HIS A 8 -5.398 -2.190 3.859 1.00 0.00 C ATOM 99 CE1 HIS A 8 -4.821 -2.534 5.946 1.00 0.00 C ATOM 100 NE2 HIS A 8 -5.777 -2.744 5.057 1.00 0.00 N ATOM 0 H HIS A 8 -2.016 -0.082 0.789 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.986 -2.654 1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.303 -0.776 3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.687 0.109 2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.967 -2.199 2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.835 -2.856 6.977 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.653 -3.237 5.232 1.00 0.00 H new ATOM 109 N ILE A 9 -4.896 -2.480 0.334 1.00 0.00 N ATOM 110 CA ILE A 9 -6.098 -2.429 -0.488 1.00 0.00 C ATOM 111 C ILE A 9 -6.961 -3.667 -0.273 1.00 0.00 C ATOM 112 O ILE A 9 -6.531 -4.790 -0.540 1.00 0.00 O ATOM 113 CB ILE A 9 -5.753 -2.310 -1.985 1.00 0.00 C ATOM 114 CG1 ILE A 9 -4.739 -1.188 -2.212 1.00 0.00 C ATOM 115 CG2 ILE A 9 -7.012 -2.067 -2.802 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.199 -1.136 -3.625 1.00 0.00 C ATOM 0 H ILE A 9 -4.490 -3.411 0.429 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.654 -1.543 -0.181 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.306 -3.248 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.208 -0.233 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.908 -1.315 -1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.751 -1.985 -3.857 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.703 -2.899 -2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.486 -1.142 -2.473 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.486 -0.316 -3.712 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.701 -2.077 -3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.021 -0.977 -4.323 1.00 0.00 H new ATOM 128 N GLY A 10 -8.181 -3.457 0.211 1.00 0.00 N ATOM 129 CA GLY A 10 -9.085 -4.567 0.452 1.00 0.00 C ATOM 130 C GLY A 10 -10.317 -4.517 -0.434 1.00 0.00 C ATOM 131 O GLY A 10 -10.240 -4.837 -1.623 1.00 0.00 O ATOM 0 H GLY A 10 -8.560 -2.538 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.557 -5.505 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.393 -4.560 1.498 1.00 0.00 H new ATOM 135 N PRO A 11 -11.480 -4.120 0.114 1.00 0.00 N ATOM 136 CA PRO A 11 -12.726 -4.038 -0.655 1.00 0.00 C ATOM 137 C PRO A 11 -12.739 -2.858 -1.620 1.00 0.00 C ATOM 138 O PRO A 11 -13.435 -2.879 -2.635 1.00 0.00 O ATOM 139 CB PRO A 11 -13.794 -3.857 0.424 1.00 0.00 C ATOM 140 CG PRO A 11 -13.081 -3.191 1.549 1.00 0.00 C ATOM 141 CD PRO A 11 -11.672 -3.720 1.521 1.00 0.00 C ATOM 0 HA PRO A 11 -12.876 -4.917 -1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.623 -3.248 0.063 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.213 -4.815 0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.093 -2.107 1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.562 -3.413 2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.952 -2.960 1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.547 -4.565 2.199 1.00 0.00 H new ATOM 149 N GLY A 12 -11.961 -1.829 -1.296 1.00 0.00 N ATOM 150 CA GLY A 12 -11.896 -0.653 -2.143 1.00 0.00 C ATOM 151 C GLY A 12 -12.208 0.623 -1.387 1.00 0.00 C ATOM 152 O GLY A 12 -12.956 1.474 -1.871 1.00 0.00 O ATOM 0 H GLY A 12 -11.375 -1.789 -0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.900 -0.578 -2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -12.599 -0.764 -2.968 1.00 0.00 H new ATOM 156 N ARG A 13 -11.635 0.758 -0.196 1.00 0.00 N ATOM 157 CA ARG A 13 -11.854 1.939 0.630 1.00 0.00 C ATOM 158 C ARG A 13 -11.035 3.121 0.119 1.00 0.00 C ATOM 159 O ARG A 13 -11.586 4.170 -0.217 1.00 0.00 O ATOM 160 CB ARG A 13 -11.490 1.644 2.086 1.00 0.00 C ATOM 161 CG ARG A 13 -11.900 2.745 3.051 1.00 0.00 C ATOM 162 CD ARG A 13 -10.836 2.977 4.114 1.00 0.00 C ATOM 163 NE ARG A 13 -11.406 3.500 5.353 1.00 0.00 N ATOM 164 CZ ARG A 13 -10.678 3.884 6.399 1.00 0.00 C ATOM 165 NH1 ARG A 13 -9.354 3.806 6.360 1.00 0.00 N ATOM 166 NH2 ARG A 13 -11.275 4.350 7.488 1.00 0.00 N ATOM 0 H ARG A 13 -11.015 0.063 0.219 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.911 2.200 0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -11.966 0.711 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.413 1.491 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.072 3.669 2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.843 2.479 3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.319 2.040 4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.090 3.676 3.734 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.421 3.575 5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.888 3.450 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.802 4.102 7.165 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.292 4.414 7.524 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.717 4.644 8.289 1.00 0.00 H new ATOM 180 N ALA A 14 -9.721 2.942 0.063 1.00 0.00 N ATOM 181 CA ALA A 14 -8.827 3.993 -0.407 1.00 0.00 C ATOM 182 C ALA A 14 -7.588 3.404 -1.071 1.00 0.00 C ATOM 183 O ALA A 14 -7.509 2.196 -1.301 1.00 0.00 O ATOM 184 CB ALA A 14 -8.429 4.903 0.744 1.00 0.00 C ATOM 0 H ALA A 14 -9.251 2.079 0.337 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.361 4.582 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.761 5.683 0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.321 5.361 1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.919 4.319 1.510 1.00 0.00 H new ATOM 190 N PHE A 15 -6.619 4.261 -1.373 1.00 0.00 N ATOM 191 CA PHE A 15 -5.382 3.824 -2.011 1.00 0.00 C ATOM 192 C PHE A 15 -4.168 4.436 -1.319 1.00 0.00 C ATOM 193 O PHE A 15 -3.758 5.553 -1.636 1.00 0.00 O ATOM 194 CB PHE A 15 -5.385 4.201 -3.491 1.00 0.00 C ATOM 195 CG PHE A 15 -4.766 3.158 -4.378 1.00 0.00 C ATOM 196 CD1 PHE A 15 -3.448 2.773 -4.200 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.504 2.563 -5.389 1.00 0.00 C ATOM 198 CE1 PHE A 15 -2.875 1.813 -5.013 1.00 0.00 C ATOM 199 CE2 PHE A 15 -4.936 1.602 -6.205 1.00 0.00 C ATOM 200 CZ PHE A 15 -3.621 1.227 -6.016 1.00 0.00 C ATOM 0 H PHE A 15 -6.666 5.263 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.320 2.739 -1.922 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.412 4.375 -3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.848 5.141 -3.619 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.860 3.228 -3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.533 2.853 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.846 1.522 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.521 1.145 -6.990 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.176 0.476 -6.652 1.00 0.00 H new ATOM 210 N TYR A 16 -3.598 3.699 -0.371 1.00 0.00 N ATOM 211 CA TYR A 16 -2.431 4.170 0.365 1.00 0.00 C ATOM 212 C TYR A 16 -1.147 3.596 -0.224 1.00 0.00 C ATOM 213 O TYR A 16 -0.914 2.388 -0.173 1.00 0.00 O ATOM 214 CB TYR A 16 -2.546 3.788 1.842 1.00 0.00 C ATOM 215 CG TYR A 16 -3.548 4.625 2.605 1.00 0.00 C ATOM 216 CD1 TYR A 16 -4.908 4.351 2.532 1.00 0.00 C ATOM 217 CD2 TYR A 16 -3.134 5.688 3.396 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.828 5.114 3.230 1.00 0.00 C ATOM 219 CE2 TYR A 16 -4.046 6.455 4.095 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.391 6.164 4.010 1.00 0.00 C ATOM 221 OH TYR A 16 -6.303 6.926 4.703 1.00 0.00 O ATOM 0 H TYR A 16 -3.926 2.773 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.393 5.256 0.280 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.830 2.738 1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.568 3.888 2.312 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.253 3.530 1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.081 5.919 3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.882 4.888 3.164 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.707 7.279 4.705 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.832 7.624 5.204 1.00 0.00 H new ATOM 231 N THR A 17 -0.314 4.473 -0.780 1.00 0.00 N ATOM 232 CA THR A 17 0.950 4.059 -1.379 1.00 0.00 C ATOM 233 C THR A 17 2.124 4.780 -0.727 1.00 0.00 C ATOM 234 O THR A 17 2.276 5.994 -0.869 1.00 0.00 O ATOM 235 CB THR A 17 0.942 4.328 -2.885 1.00 0.00 C ATOM 236 OG1 THR A 17 1.200 5.695 -3.151 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.369 3.971 -3.552 1.00 0.00 C ATOM 0 H THR A 17 -0.493 5.476 -0.828 1.00 0.00 H new ATOM 0 HA THR A 17 1.067 2.988 -1.211 1.00 0.00 H new ATOM 0 HB THR A 17 1.725 3.690 -3.295 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.278 6.184 -2.305 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.305 4.187 -4.619 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.573 2.910 -3.408 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.174 4.559 -3.110 1.00 0.00 H new ATOM 245 N THR A 18 2.954 4.026 -0.012 1.00 0.00 N ATOM 246 CA THR A 18 4.115 4.593 0.660 1.00 0.00 C ATOM 247 C THR A 18 5.358 3.744 0.411 1.00 0.00 C ATOM 248 O THR A 18 5.347 2.533 0.631 1.00 0.00 O ATOM 249 CB THR A 18 3.854 4.708 2.163 1.00 0.00 C ATOM 250 OG1 THR A 18 3.442 3.462 2.696 1.00 0.00 O ATOM 251 CG2 THR A 18 2.795 5.730 2.511 1.00 0.00 C ATOM 0 H THR A 18 2.843 3.020 0.116 1.00 0.00 H new ATOM 0 HA THR A 18 4.290 5.588 0.251 1.00 0.00 H new ATOM 0 HB THR A 18 4.801 5.030 2.597 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.827 2.735 2.164 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.660 5.760 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.107 6.712 2.157 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.854 5.455 2.035 1.00 0.00 H new ATOM 259 N GLY A 19 6.426 4.388 -0.048 1.00 0.00 N ATOM 260 CA GLY A 19 7.660 3.675 -0.319 1.00 0.00 C ATOM 261 C GLY A 19 8.383 3.264 0.948 1.00 0.00 C ATOM 262 O GLY A 19 8.323 3.962 1.959 1.00 0.00 O ATOM 0 H GLY A 19 6.459 5.390 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.440 2.787 -0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.316 4.305 -0.919 1.00 0.00 H new ATOM 266 N GLU A 20 9.068 2.127 0.893 1.00 0.00 N ATOM 267 CA GLU A 20 9.807 1.623 2.045 1.00 0.00 C ATOM 268 C GLU A 20 11.287 1.979 1.940 1.00 0.00 C ATOM 269 O GLU A 20 12.156 1.114 2.057 1.00 0.00 O ATOM 270 CB GLU A 20 9.639 0.106 2.159 1.00 0.00 C ATOM 271 CG GLU A 20 9.524 -0.384 3.594 1.00 0.00 C ATOM 272 CD GLU A 20 10.808 -1.014 4.099 1.00 0.00 C ATOM 273 OE1 GLU A 20 11.856 -0.335 4.061 1.00 0.00 O ATOM 274 OE2 GLU A 20 10.764 -2.183 4.532 1.00 0.00 O ATOM 0 H GLU A 20 9.127 1.537 0.063 1.00 0.00 H new ATOM 0 HA GLU A 20 9.403 2.094 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.748 -0.196 1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.489 -0.383 1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.256 0.452 4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.715 -1.112 3.662 1.00 0.00 H new ATOM 281 N ILE A 21 11.567 3.259 1.715 1.00 0.00 N ATOM 282 CA ILE A 21 12.941 3.729 1.593 1.00 0.00 C ATOM 283 C ILE A 21 13.502 4.145 2.950 1.00 0.00 C ATOM 284 O ILE A 21 13.858 5.306 3.160 1.00 0.00 O ATOM 285 CB ILE A 21 13.043 4.919 0.618 1.00 0.00 C ATOM 286 CG1 ILE A 21 12.324 4.598 -0.692 1.00 0.00 C ATOM 287 CG2 ILE A 21 14.501 5.266 0.358 1.00 0.00 C ATOM 288 CD1 ILE A 21 12.953 3.458 -1.464 1.00 0.00 C ATOM 0 H ILE A 21 10.861 3.988 1.614 1.00 0.00 H new ATOM 0 HA ILE A 21 13.527 2.898 1.201 1.00 0.00 H new ATOM 0 HB ILE A 21 12.559 5.784 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 21 11.285 4.350 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 21 12.314 5.489 -1.319 1.00 0.00 H new ATOM 0 HG21 ILE A 21 14.557 6.108 -0.332 1.00 0.00 H new ATOM 0 HG22 ILE A 21 14.984 5.534 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 21 15.008 4.405 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.391 3.286 -2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.984 3.712 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 21 12.938 2.554 -0.855 1.00 0.00 H new TER 300 ILE A 21