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 Set 1.1: A 6 SER OG : rot 163:sc= -1.17 USER MOD Set 1.2: A 18 THR OG1 : rot 171:sc= -1.67 USER MOD Single : A 3 THR OG1 : rot -24:sc= 0.0864 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HE2:sc= 0.166 K(o=0.17,f=-3.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 23:sc= 0.532! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 3 12.537 -1.257 -2.888 1.00 0.00 N ATOM 2 CA THR A 3 12.364 -2.499 -3.628 1.00 0.00 C ATOM 3 C THR A 3 11.174 -3.282 -3.083 1.00 0.00 C ATOM 4 O THR A 3 11.195 -4.512 -3.028 1.00 0.00 O ATOM 5 CB THR A 3 13.633 -3.348 -3.565 1.00 0.00 C ATOM 6 OG1 THR A 3 13.999 -3.610 -2.224 1.00 0.00 O ATOM 7 CG2 THR A 3 14.819 -2.697 -4.246 1.00 0.00 C ATOM 0 HA THR A 3 12.170 -2.251 -4.671 1.00 0.00 H new ATOM 0 HB THR A 3 13.389 -4.270 -4.092 1.00 0.00 H new ATOM 0 HG1 THR A 3 13.621 -2.919 -1.641 1.00 0.00 H new ATOM 0 HG21 THR A 3 15.688 -3.350 -4.166 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.587 -2.528 -5.298 1.00 0.00 H new ATOM 0 HG23 THR A 3 15.036 -1.743 -3.765 1.00 0.00 H new ATOM 15 N ARG A 4 10.140 -2.552 -2.679 1.00 0.00 N ATOM 16 CA ARG A 4 8.935 -3.158 -2.132 1.00 0.00 C ATOM 17 C ARG A 4 7.712 -2.298 -2.426 1.00 0.00 C ATOM 18 O ARG A 4 7.836 -1.164 -2.890 1.00 0.00 O ATOM 19 CB ARG A 4 9.100 -3.385 -0.633 1.00 0.00 C ATOM 20 CG ARG A 4 9.083 -2.110 0.173 1.00 0.00 C ATOM 21 CD ARG A 4 7.665 -1.665 0.446 1.00 0.00 C ATOM 22 NE ARG A 4 6.875 -2.711 1.092 1.00 0.00 N ATOM 23 CZ ARG A 4 6.929 -2.988 2.392 1.00 0.00 C ATOM 24 NH1 ARG A 4 7.727 -2.293 3.194 1.00 0.00 N ATOM 25 NH2 ARG A 4 6.182 -3.961 2.894 1.00 0.00 N ATOM 0 H ARG A 4 10.114 -1.533 -2.721 1.00 0.00 H new ATOM 0 HA ARG A 4 8.780 -4.124 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.301 -4.038 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.040 -3.907 -0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.608 -2.264 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.617 -1.327 -0.366 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.680 -0.779 1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.189 -1.378 -0.492 1.00 0.00 H new ATOM 0 HE ARG A 4 6.244 -3.262 0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.303 -1.542 2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.764 -2.510 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.566 -4.498 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.224 -4.173 3.891 1.00 0.00 H new ATOM 39 N LYS A 5 6.531 -2.841 -2.154 1.00 0.00 N ATOM 40 CA LYS A 5 5.285 -2.119 -2.389 1.00 0.00 C ATOM 41 C LYS A 5 4.307 -2.333 -1.236 1.00 0.00 C ATOM 42 O LYS A 5 3.521 -3.281 -1.242 1.00 0.00 O ATOM 43 CB LYS A 5 4.651 -2.571 -3.707 1.00 0.00 C ATOM 44 CG LYS A 5 4.555 -1.463 -4.745 1.00 0.00 C ATOM 45 CD LYS A 5 3.769 -0.273 -4.219 1.00 0.00 C ATOM 46 CE LYS A 5 4.420 1.044 -4.611 1.00 0.00 C ATOM 47 NZ LYS A 5 3.411 2.115 -4.844 1.00 0.00 N ATOM 0 H LYS A 5 6.409 -3.778 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 5 5.514 -1.055 -2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.235 -3.394 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.652 -2.958 -3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.557 -1.142 -5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.076 -1.847 -5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.752 -0.307 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.697 -0.335 -3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.107 1.357 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.013 0.901 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.895 2.996 -5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.771 1.828 -5.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.862 2.270 -3.974 1.00 0.00 H new ATOM 61 N SER A 6 4.358 -1.443 -0.250 1.00 0.00 N ATOM 62 CA SER A 6 3.476 -1.534 0.908 1.00 0.00 C ATOM 63 C SER A 6 2.056 -1.111 0.546 1.00 0.00 C ATOM 64 O SER A 6 1.653 0.026 0.796 1.00 0.00 O ATOM 65 CB SER A 6 4.005 -0.662 2.049 1.00 0.00 C ATOM 66 OG SER A 6 4.753 -1.431 2.974 1.00 0.00 O ATOM 0 H SER A 6 5.000 -0.651 -0.230 1.00 0.00 H new ATOM 0 HA SER A 6 3.454 -2.574 1.235 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.630 0.133 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.171 -0.182 2.561 1.00 0.00 H new ATOM 0 HG SER A 6 5.294 -0.835 3.533 1.00 0.00 H new ATOM 72 N ILE A 7 1.302 -2.030 -0.045 1.00 0.00 N ATOM 73 CA ILE A 7 -0.072 -1.751 -0.442 1.00 0.00 C ATOM 74 C ILE A 7 -1.064 -2.526 0.419 1.00 0.00 C ATOM 75 O ILE A 7 -1.186 -3.745 0.299 1.00 0.00 O ATOM 76 CB ILE A 7 -0.310 -2.099 -1.925 1.00 0.00 C ATOM 77 CG1 ILE A 7 0.766 -1.456 -2.801 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.695 -1.647 -2.362 1.00 0.00 C ATOM 79 CD1 ILE A 7 0.682 -1.858 -4.256 1.00 0.00 C ATOM 0 H ILE A 7 1.619 -2.975 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.232 -0.682 -0.298 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.250 -3.181 -2.042 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.683 -0.372 -2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.748 -1.728 -2.414 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.846 -1.900 -3.411 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.449 -2.148 -1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.783 -0.568 -2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.476 -1.364 -4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.796 -2.939 -4.342 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.286 -1.562 -4.660 1.00 0.00 H new ATOM 91 N HIS A 8 -1.772 -1.809 1.285 1.00 0.00 N ATOM 92 CA HIS A 8 -2.756 -2.428 2.167 1.00 0.00 C ATOM 93 C HIS A 8 -4.116 -1.750 2.032 1.00 0.00 C ATOM 94 O HIS A 8 -4.281 -0.587 2.405 1.00 0.00 O ATOM 95 CB HIS A 8 -2.284 -2.359 3.621 1.00 0.00 C ATOM 96 CG HIS A 8 -1.016 -3.114 3.875 1.00 0.00 C ATOM 97 ND1 HIS A 8 -0.513 -4.055 3.000 1.00 0.00 N ATOM 98 CD2 HIS A 8 -0.148 -3.066 4.914 1.00 0.00 C ATOM 99 CE1 HIS A 8 0.611 -4.551 3.491 1.00 0.00 C ATOM 100 NE2 HIS A 8 0.853 -3.968 4.650 1.00 0.00 N ATOM 0 H HIS A 8 -1.683 -0.799 1.395 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.860 -3.472 1.873 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.137 -1.315 3.898 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.068 -2.753 4.268 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -0.940 -4.326 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.228 -2.436 5.787 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.226 -5.305 3.023 1.00 0.00 H new ATOM 109 N ILE A 9 -5.088 -2.481 1.495 1.00 0.00 N ATOM 110 CA ILE A 9 -6.433 -1.953 1.310 1.00 0.00 C ATOM 111 C ILE A 9 -7.440 -2.691 2.182 1.00 0.00 C ATOM 112 O ILE A 9 -7.384 -3.913 2.315 1.00 0.00 O ATOM 113 CB ILE A 9 -6.878 -2.051 -0.163 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.795 -1.488 -1.084 1.00 0.00 C ATOM 115 CG2 ILE A 9 -8.194 -1.313 -0.370 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.761 -2.512 -1.496 1.00 0.00 C ATOM 0 H ILE A 9 -4.967 -3.444 1.180 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.402 -0.904 1.605 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.030 -3.101 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.266 -1.079 -1.978 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.295 -0.661 -0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.495 -1.391 -1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.963 -1.756 0.263 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.068 -0.263 -0.107 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.024 -2.043 -2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.263 -2.904 -0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.249 -3.328 -2.028 1.00 0.00 H new ATOM 128 N GLY A 10 -8.362 -1.941 2.778 1.00 0.00 N ATOM 129 CA GLY A 10 -9.371 -2.543 3.630 1.00 0.00 C ATOM 130 C GLY A 10 -10.768 -2.420 3.053 1.00 0.00 C ATOM 131 O GLY A 10 -10.971 -1.724 2.058 1.00 0.00 O ATOM 0 H GLY A 10 -8.428 -0.927 2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.134 -3.597 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.344 -2.069 4.611 1.00 0.00 H new ATOM 135 N PRO A 11 -11.761 -3.092 3.658 1.00 0.00 N ATOM 136 CA PRO A 11 -13.149 -3.046 3.185 1.00 0.00 C ATOM 137 C PRO A 11 -13.657 -1.617 3.021 1.00 0.00 C ATOM 138 O PRO A 11 -14.210 -1.033 3.952 1.00 0.00 O ATOM 139 CB PRO A 11 -13.927 -3.767 4.290 1.00 0.00 C ATOM 140 CG PRO A 11 -12.929 -4.669 4.930 1.00 0.00 C ATOM 141 CD PRO A 11 -11.611 -3.948 4.851 1.00 0.00 C ATOM 0 HA PRO A 11 -13.259 -3.503 2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.340 -3.060 5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -14.765 -4.331 3.881 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.199 -4.878 5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.881 -5.628 4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.421 -3.358 5.748 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.778 -4.643 4.745 1.00 0.00 H new ATOM 149 N GLY A 12 -13.465 -1.062 1.829 1.00 0.00 N ATOM 150 CA GLY A 12 -13.909 0.294 1.562 1.00 0.00 C ATOM 151 C GLY A 12 -13.052 0.990 0.523 1.00 0.00 C ATOM 152 O GLY A 12 -13.027 0.587 -0.639 1.00 0.00 O ATOM 0 H GLY A 12 -13.010 -1.527 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.944 0.274 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.890 0.868 2.488 1.00 0.00 H new ATOM 156 N ARG A 13 -12.350 2.038 0.941 1.00 0.00 N ATOM 157 CA ARG A 13 -11.486 2.788 0.037 1.00 0.00 C ATOM 158 C ARG A 13 -10.229 3.264 0.757 1.00 0.00 C ATOM 159 O ARG A 13 -10.253 4.265 1.474 1.00 0.00 O ATOM 160 CB ARG A 13 -12.238 3.987 -0.545 1.00 0.00 C ATOM 161 CG ARG A 13 -11.851 4.308 -1.980 1.00 0.00 C ATOM 162 CD ARG A 13 -12.955 3.934 -2.956 1.00 0.00 C ATOM 163 NE ARG A 13 -13.751 5.093 -3.354 1.00 0.00 N ATOM 164 CZ ARG A 13 -13.354 5.989 -4.257 1.00 0.00 C ATOM 165 NH1 ARG A 13 -12.176 5.862 -4.854 1.00 0.00 N ATOM 166 NH2 ARG A 13 -14.138 7.013 -4.564 1.00 0.00 N ATOM 0 H ARG A 13 -12.362 2.387 1.899 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.190 2.124 -0.775 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.309 3.790 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.049 4.861 0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.632 5.372 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.938 3.772 -2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.516 3.475 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.605 3.188 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.663 5.224 -2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.569 5.076 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.877 6.551 -5.544 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.045 7.115 -4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.834 7.699 -5.255 1.00 0.00 H new ATOM 180 N ALA A 14 -9.133 2.538 0.562 1.00 0.00 N ATOM 181 CA ALA A 14 -7.865 2.884 1.192 1.00 0.00 C ATOM 182 C ALA A 14 -6.688 2.450 0.327 1.00 0.00 C ATOM 183 O ALA A 14 -6.626 1.307 -0.128 1.00 0.00 O ATOM 184 CB ALA A 14 -7.769 2.251 2.572 1.00 0.00 C ATOM 0 H ALA A 14 -9.098 1.706 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.825 3.968 1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.817 2.519 3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.586 2.613 3.196 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.836 1.167 2.480 1.00 0.00 H new ATOM 190 N PHE A 15 -5.753 3.368 0.101 1.00 0.00 N ATOM 191 CA PHE A 15 -4.578 3.077 -0.711 1.00 0.00 C ATOM 192 C PHE A 15 -3.319 3.668 -0.080 1.00 0.00 C ATOM 193 O PHE A 15 -2.839 4.723 -0.494 1.00 0.00 O ATOM 194 CB PHE A 15 -4.762 3.625 -2.130 1.00 0.00 C ATOM 195 CG PHE A 15 -4.895 2.551 -3.171 1.00 0.00 C ATOM 196 CD1 PHE A 15 -4.001 1.493 -3.212 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.915 2.599 -4.109 1.00 0.00 C ATOM 198 CE1 PHE A 15 -4.121 0.503 -4.167 1.00 0.00 C ATOM 199 CE2 PHE A 15 -6.038 1.612 -5.070 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.140 0.563 -5.099 1.00 0.00 C ATOM 0 H PHE A 15 -5.787 4.319 0.469 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.461 1.994 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.650 4.257 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.912 4.260 -2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.201 1.442 -2.488 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.621 3.416 -4.089 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.419 -0.318 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -6.835 1.661 -5.797 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.234 -0.209 -5.848 1.00 0.00 H new ATOM 210 N TYR A 16 -2.789 2.978 0.924 1.00 0.00 N ATOM 211 CA TYR A 16 -1.586 3.429 1.612 1.00 0.00 C ATOM 212 C TYR A 16 -0.340 2.821 0.978 1.00 0.00 C ATOM 213 O TYR A 16 -0.270 1.611 0.763 1.00 0.00 O ATOM 214 CB TYR A 16 -1.653 3.059 3.096 1.00 0.00 C ATOM 215 CG TYR A 16 -2.865 3.621 3.804 1.00 0.00 C ATOM 216 CD1 TYR A 16 -4.077 2.941 3.789 1.00 0.00 C ATOM 217 CD2 TYR A 16 -2.798 4.828 4.485 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.188 3.451 4.434 1.00 0.00 C ATOM 219 CE2 TYR A 16 -3.904 5.343 5.133 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.095 4.651 5.105 1.00 0.00 C ATOM 221 OH TYR A 16 -6.201 5.163 5.749 1.00 0.00 O ATOM 0 H TYR A 16 -3.175 2.103 1.280 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.527 4.513 1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.657 1.973 3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.752 3.419 3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.152 1.999 3.265 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.866 5.374 4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.124 2.912 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.835 6.284 5.659 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.967 6.014 6.174 1.00 0.00 H new ATOM 231 N THR A 17 0.638 3.668 0.673 1.00 0.00 N ATOM 232 CA THR A 17 1.879 3.210 0.057 1.00 0.00 C ATOM 233 C THR A 17 3.096 3.740 0.810 1.00 0.00 C ATOM 234 O THR A 17 3.249 4.948 0.990 1.00 0.00 O ATOM 235 CB THR A 17 1.937 3.653 -1.405 1.00 0.00 C ATOM 236 OG1 THR A 17 2.131 5.053 -1.497 1.00 0.00 O ATOM 237 CG2 THR A 17 0.683 3.311 -2.184 1.00 0.00 C ATOM 0 H THR A 17 0.596 4.673 0.842 1.00 0.00 H new ATOM 0 HA THR A 17 1.896 2.121 0.104 1.00 0.00 H new ATOM 0 HB THR A 17 2.776 3.109 -1.839 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.544 5.381 -0.671 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.790 3.653 -3.214 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.531 2.232 -2.174 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.175 3.802 -1.726 1.00 0.00 H new ATOM 245 N THR A 18 3.961 2.827 1.240 1.00 0.00 N ATOM 246 CA THR A 18 5.169 3.198 1.968 1.00 0.00 C ATOM 247 C THR A 18 6.413 2.680 1.251 1.00 0.00 C ATOM 248 O THR A 18 6.392 1.602 0.655 1.00 0.00 O ATOM 249 CB THR A 18 5.124 2.647 3.396 1.00 0.00 C ATOM 250 OG1 THR A 18 5.412 1.260 3.407 1.00 0.00 O ATOM 251 CG2 THR A 18 3.784 2.844 4.072 1.00 0.00 C ATOM 0 H THR A 18 3.847 1.824 1.097 1.00 0.00 H new ATOM 0 HA THR A 18 5.218 4.286 2.009 1.00 0.00 H new ATOM 0 HB THR A 18 5.876 3.211 3.947 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.522 0.956 4.332 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.821 2.431 5.080 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.556 3.909 4.124 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.009 2.334 3.499 1.00 0.00 H new ATOM 259 N GLY A 19 7.492 3.457 1.307 1.00 0.00 N ATOM 260 CA GLY A 19 8.726 3.059 0.656 1.00 0.00 C ATOM 261 C GLY A 19 9.670 2.326 1.588 1.00 0.00 C ATOM 262 O GLY A 19 9.639 2.530 2.802 1.00 0.00 O ATOM 0 H GLY A 19 7.533 4.354 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.493 2.419 -0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.226 3.944 0.262 1.00 0.00 H new ATOM 266 N GLU A 20 10.513 1.470 1.020 1.00 0.00 N ATOM 267 CA GLU A 20 11.472 0.702 1.805 1.00 0.00 C ATOM 268 C GLU A 20 12.343 -0.167 0.900 1.00 0.00 C ATOM 269 O GLU A 20 11.850 -0.783 -0.046 1.00 0.00 O ATOM 270 CB GLU A 20 10.740 -0.173 2.827 1.00 0.00 C ATOM 271 CG GLU A 20 11.658 -1.095 3.617 1.00 0.00 C ATOM 272 CD GLU A 20 12.816 -0.357 4.255 1.00 0.00 C ATOM 273 OE1 GLU A 20 12.573 0.439 5.186 1.00 0.00 O ATOM 274 OE2 GLU A 20 13.970 -0.577 3.826 1.00 0.00 O ATOM 0 H GLU A 20 10.551 1.291 0.017 1.00 0.00 H new ATOM 0 HA GLU A 20 12.118 1.403 2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.201 0.471 3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.995 -0.776 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.081 -1.598 4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.046 -1.869 2.955 1.00 0.00 H new ATOM 281 N ILE A 21 13.637 -0.210 1.195 1.00 0.00 N ATOM 282 CA ILE A 21 14.576 -1.001 0.409 1.00 0.00 C ATOM 283 C ILE A 21 14.767 -2.392 1.008 1.00 0.00 C ATOM 284 O ILE A 21 15.279 -2.533 2.118 1.00 0.00 O ATOM 285 CB ILE A 21 15.950 -0.305 0.298 1.00 0.00 C ATOM 286 CG1 ILE A 21 16.865 -1.083 -0.651 1.00 0.00 C ATOM 287 CG2 ILE A 21 16.597 -0.170 1.670 1.00 0.00 C ATOM 288 CD1 ILE A 21 17.857 -0.208 -1.386 1.00 0.00 C ATOM 0 H ILE A 21 14.060 0.294 1.974 1.00 0.00 H new ATOM 0 HA ILE A 21 14.146 -1.096 -0.588 1.00 0.00 H new ATOM 0 HB ILE A 21 15.797 0.695 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 21 17.409 -1.836 -0.082 1.00 0.00 H new ATOM 0 HG13 ILE A 21 16.252 -1.615 -1.379 1.00 0.00 H new ATOM 0 HG21 ILE A 21 17.564 0.323 1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 21 15.953 0.423 2.319 1.00 0.00 H new ATOM 0 HG23 ILE A 21 16.738 -1.160 2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 21 18.472 -0.826 -2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 21 17.320 0.529 -1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 21 18.495 0.304 -0.665 1.00 0.00 H new TER 300 ILE A 21