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 Set 1.1: A 6 SER OG : rot -61:sc= 0.496 USER MOD Set 1.2: A 18 THR OG1 : rot -29:sc= 0.493 USER MOD Single : A 3 THR OG1 : rot -35:sc= 0.056 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.025) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -6:sc= 0.522 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 3 13.656 -2.225 1.282 1.00 0.00 N ATOM 2 CA THR A 3 13.354 -1.326 0.178 1.00 0.00 C ATOM 3 C THR A 3 12.104 -1.806 -0.551 1.00 0.00 C ATOM 4 O THR A 3 12.010 -1.725 -1.775 1.00 0.00 O ATOM 5 CB THR A 3 14.534 -1.251 -0.793 1.00 0.00 C ATOM 6 OG1 THR A 3 14.829 -2.531 -1.323 1.00 0.00 O ATOM 7 CG2 THR A 3 15.798 -0.715 -0.157 1.00 0.00 C ATOM 0 HA THR A 3 13.175 -0.328 0.578 1.00 0.00 H new ATOM 0 HB THR A 3 14.220 -0.562 -1.577 1.00 0.00 H new ATOM 0 HG1 THR A 3 14.664 -3.214 -0.640 1.00 0.00 H new ATOM 0 HG21 THR A 3 16.596 -0.688 -0.899 1.00 0.00 H new ATOM 0 HG22 THR A 3 15.617 0.292 0.219 1.00 0.00 H new ATOM 0 HG23 THR A 3 16.093 -1.363 0.669 1.00 0.00 H new ATOM 15 N ARG A 4 11.155 -2.317 0.223 1.00 0.00 N ATOM 16 CA ARG A 4 9.907 -2.834 -0.317 1.00 0.00 C ATOM 17 C ARG A 4 8.847 -1.738 -0.393 1.00 0.00 C ATOM 18 O ARG A 4 9.110 -0.583 -0.057 1.00 0.00 O ATOM 19 CB ARG A 4 9.413 -3.986 0.561 1.00 0.00 C ATOM 20 CG ARG A 4 10.155 -5.291 0.323 1.00 0.00 C ATOM 21 CD ARG A 4 11.082 -5.627 1.482 1.00 0.00 C ATOM 22 NE ARG A 4 12.131 -6.563 1.089 1.00 0.00 N ATOM 23 CZ ARG A 4 11.947 -7.876 0.968 1.00 0.00 C ATOM 24 NH1 ARG A 4 10.757 -8.411 1.206 1.00 0.00 N ATOM 25 NH2 ARG A 4 12.956 -8.656 0.605 1.00 0.00 N ATOM 0 H ARG A 4 11.229 -2.384 1.238 1.00 0.00 H new ATOM 0 HA ARG A 4 10.087 -3.196 -1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.517 -3.704 1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.350 -4.143 0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.436 -6.099 0.185 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.734 -5.218 -0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.536 -4.711 1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.501 -6.055 2.299 1.00 0.00 H new ATOM 0 HE ARG A 4 13.060 -6.189 0.896 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.977 -7.816 1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.622 -9.418 1.112 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.873 -8.250 0.419 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.815 -9.662 0.512 1.00 0.00 H new ATOM 39 N LYS A 5 7.651 -2.108 -0.837 1.00 0.00 N ATOM 40 CA LYS A 5 6.554 -1.155 -0.957 1.00 0.00 C ATOM 41 C LYS A 5 5.436 -1.483 0.028 1.00 0.00 C ATOM 42 O LYS A 5 5.177 -2.649 0.323 1.00 0.00 O ATOM 43 CB LYS A 5 6.005 -1.155 -2.385 1.00 0.00 C ATOM 44 CG LYS A 5 5.586 0.223 -2.875 1.00 0.00 C ATOM 45 CD LYS A 5 4.371 0.141 -3.785 1.00 0.00 C ATOM 46 CE LYS A 5 3.512 1.392 -3.682 1.00 0.00 C ATOM 47 NZ LYS A 5 3.921 2.429 -4.670 1.00 0.00 N ATOM 0 H LYS A 5 7.417 -3.060 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 5 6.941 -0.163 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.764 -1.556 -3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.148 -1.826 -2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.361 0.862 -2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.414 0.688 -3.411 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.696 0.006 -4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.776 -0.733 -3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.467 1.129 -3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.586 1.801 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.312 3.266 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.911 2.699 -4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.826 2.048 -5.633 1.00 0.00 H new ATOM 61 N SER A 6 4.778 -0.445 0.535 1.00 0.00 N ATOM 62 CA SER A 6 3.687 -0.622 1.487 1.00 0.00 C ATOM 63 C SER A 6 2.341 -0.658 0.770 1.00 0.00 C ATOM 64 O SER A 6 1.892 0.349 0.223 1.00 0.00 O ATOM 65 CB SER A 6 3.699 0.505 2.520 1.00 0.00 C ATOM 66 OG SER A 6 3.972 1.755 1.911 1.00 0.00 O ATOM 0 H SER A 6 4.981 0.527 0.303 1.00 0.00 H new ATOM 0 HA SER A 6 3.831 -1.574 1.997 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.735 0.547 3.027 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.451 0.296 3.281 1.00 0.00 H new ATOM 0 HG SER A 6 4.853 1.725 1.484 1.00 0.00 H new ATOM 72 N ILE A 7 1.703 -1.824 0.780 1.00 0.00 N ATOM 73 CA ILE A 7 0.408 -1.993 0.132 1.00 0.00 C ATOM 74 C ILE A 7 -0.574 -2.715 1.047 1.00 0.00 C ATOM 75 O ILE A 7 -0.436 -3.910 1.306 1.00 0.00 O ATOM 76 CB ILE A 7 0.539 -2.777 -1.188 1.00 0.00 C ATOM 77 CG1 ILE A 7 1.641 -2.169 -2.060 1.00 0.00 C ATOM 78 CG2 ILE A 7 -0.789 -2.785 -1.933 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.427 -0.704 -2.371 1.00 0.00 C ATOM 0 H ILE A 7 2.062 -2.666 1.230 1.00 0.00 H new ATOM 0 HA ILE A 7 0.029 -0.994 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 7 0.811 -3.807 -0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.600 -2.289 -1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.701 -2.725 -2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.681 -3.342 -2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.551 -3.258 -1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.087 -1.761 -2.156 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.246 -0.341 -2.992 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.484 -0.579 -2.904 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.397 -0.135 -1.442 1.00 0.00 H new ATOM 91 N HIS A 8 -1.570 -1.979 1.533 1.00 0.00 N ATOM 92 CA HIS A 8 -2.581 -2.547 2.417 1.00 0.00 C ATOM 93 C HIS A 8 -3.962 -1.986 2.096 1.00 0.00 C ATOM 94 O HIS A 8 -4.276 -0.845 2.439 1.00 0.00 O ATOM 95 CB HIS A 8 -2.228 -2.260 3.878 1.00 0.00 C ATOM 96 CG HIS A 8 -1.322 -3.283 4.488 1.00 0.00 C ATOM 97 ND1 HIS A 8 -0.340 -2.971 5.405 1.00 0.00 N ATOM 98 CD2 HIS A 8 -1.250 -4.623 4.305 1.00 0.00 C ATOM 99 CE1 HIS A 8 0.295 -4.072 5.762 1.00 0.00 C ATOM 100 NE2 HIS A 8 -0.237 -5.088 5.110 1.00 0.00 N ATOM 0 H HIS A 8 -1.698 -0.988 1.329 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.602 -3.625 2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.753 -1.281 3.943 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.147 -2.207 4.461 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.872 -5.215 3.650 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.111 -4.131 6.467 1.00 0.00 H new ATOM 0 HE2 HIS A 8 0.056 -6.062 5.190 1.00 0.00 H new ATOM 109 N ILE A 9 -4.784 -2.795 1.437 1.00 0.00 N ATOM 110 CA ILE A 9 -6.131 -2.380 1.069 1.00 0.00 C ATOM 111 C ILE A 9 -7.171 -3.364 1.591 1.00 0.00 C ATOM 112 O ILE A 9 -6.887 -4.551 1.762 1.00 0.00 O ATOM 113 CB ILE A 9 -6.285 -2.251 -0.460 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.142 -1.416 -1.044 1.00 0.00 C ATOM 115 CG2 ILE A 9 -7.632 -1.634 -0.806 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.461 -2.067 -2.228 1.00 0.00 C ATOM 0 H ILE A 9 -4.540 -3.742 1.147 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.295 -1.404 1.526 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.240 -3.247 -0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.531 -0.444 -1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.402 -1.233 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.726 -1.549 -1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.432 -2.267 -0.421 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.705 -0.643 -0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.662 -1.419 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.041 -3.026 -1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.188 -2.225 -3.024 1.00 0.00 H new ATOM 128 N GLY A 10 -8.377 -2.866 1.843 1.00 0.00 N ATOM 129 CA GLY A 10 -9.441 -3.716 2.344 1.00 0.00 C ATOM 130 C GLY A 10 -10.766 -3.460 1.648 1.00 0.00 C ATOM 131 O GLY A 10 -10.839 -2.634 0.739 1.00 0.00 O ATOM 0 H GLY A 10 -8.637 -1.889 1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.160 -4.761 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.559 -3.552 3.415 1.00 0.00 H new ATOM 135 N PRO A 11 -11.836 -4.161 2.055 1.00 0.00 N ATOM 136 CA PRO A 11 -13.165 -3.995 1.454 1.00 0.00 C ATOM 137 C PRO A 11 -13.795 -2.652 1.807 1.00 0.00 C ATOM 138 O PRO A 11 -14.602 -2.559 2.733 1.00 0.00 O ATOM 139 CB PRO A 11 -13.975 -5.142 2.060 1.00 0.00 C ATOM 140 CG PRO A 11 -13.302 -5.438 3.355 1.00 0.00 C ATOM 141 CD PRO A 11 -11.839 -5.168 3.134 1.00 0.00 C ATOM 0 HA PRO A 11 -13.126 -4.014 0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -15.016 -4.855 2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.977 -6.014 1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.698 -4.810 4.153 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.467 -6.474 3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.359 -4.791 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.303 -6.071 2.842 1.00 0.00 H new ATOM 149 N GLY A 12 -13.423 -1.616 1.064 1.00 0.00 N ATOM 150 CA GLY A 12 -13.963 -0.291 1.315 1.00 0.00 C ATOM 151 C GLY A 12 -13.418 0.748 0.355 1.00 0.00 C ATOM 152 O GLY A 12 -13.844 0.822 -0.798 1.00 0.00 O ATOM 0 H GLY A 12 -12.758 -1.669 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.049 -0.323 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.730 0.006 2.338 1.00 0.00 H new ATOM 156 N ARG A 13 -12.477 1.556 0.834 1.00 0.00 N ATOM 157 CA ARG A 13 -11.874 2.598 0.012 1.00 0.00 C ATOM 158 C ARG A 13 -10.566 3.088 0.627 1.00 0.00 C ATOM 159 O ARG A 13 -10.304 4.290 0.682 1.00 0.00 O ATOM 160 CB ARG A 13 -12.846 3.770 -0.155 1.00 0.00 C ATOM 161 CG ARG A 13 -12.820 4.388 -1.544 1.00 0.00 C ATOM 162 CD ARG A 13 -12.047 5.699 -1.559 1.00 0.00 C ATOM 163 NE ARG A 13 -12.795 6.766 -2.220 1.00 0.00 N ATOM 164 CZ ARG A 13 -12.407 8.040 -2.241 1.00 0.00 C ATOM 165 NH1 ARG A 13 -11.283 8.410 -1.638 1.00 0.00 N ATOM 166 NH2 ARG A 13 -13.147 8.948 -2.865 1.00 0.00 N ATOM 0 H ARG A 13 -12.116 1.509 1.787 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.656 2.174 -0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.857 3.426 0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.606 4.538 0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.365 3.689 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -13.841 4.563 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.818 5.997 -0.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.095 5.553 -2.070 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.665 6.521 -2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.711 7.717 -1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.991 9.387 -1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.012 8.670 -3.328 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.850 9.924 -2.881 1.00 0.00 H new ATOM 180 N ALA A 14 -9.750 2.148 1.092 1.00 0.00 N ATOM 181 CA ALA A 14 -8.469 2.483 1.705 1.00 0.00 C ATOM 182 C ALA A 14 -7.307 2.094 0.797 1.00 0.00 C ATOM 183 O ALA A 14 -6.883 0.938 0.773 1.00 0.00 O ATOM 184 CB ALA A 14 -8.337 1.797 3.057 1.00 0.00 C ATOM 0 H ALA A 14 -9.952 1.149 1.056 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.435 3.563 1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.377 2.055 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.143 2.127 3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.397 0.717 2.924 1.00 0.00 H new ATOM 190 N PHE A 15 -6.795 3.067 0.051 1.00 0.00 N ATOM 191 CA PHE A 15 -5.679 2.828 -0.858 1.00 0.00 C ATOM 192 C PHE A 15 -4.419 3.537 -0.372 1.00 0.00 C ATOM 193 O PHE A 15 -4.058 4.600 -0.877 1.00 0.00 O ATOM 194 CB PHE A 15 -6.034 3.301 -2.270 1.00 0.00 C ATOM 195 CG PHE A 15 -5.470 2.430 -3.355 1.00 0.00 C ATOM 196 CD1 PHE A 15 -4.156 1.998 -3.301 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.255 2.042 -4.428 1.00 0.00 C ATOM 198 CE1 PHE A 15 -3.632 1.195 -4.298 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.739 1.240 -5.429 1.00 0.00 C ATOM 200 CZ PHE A 15 -4.427 0.815 -5.363 1.00 0.00 C ATOM 0 H PHE A 15 -7.135 4.029 0.058 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.484 1.756 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.119 3.336 -2.371 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -5.669 4.319 -2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.532 2.292 -2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.283 2.370 -4.483 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.605 0.866 -4.244 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -6.361 0.946 -6.261 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.022 0.186 -6.143 1.00 0.00 H new ATOM 210 N TYR A 16 -3.756 2.941 0.614 1.00 0.00 N ATOM 211 CA TYR A 16 -2.538 3.515 1.171 1.00 0.00 C ATOM 212 C TYR A 16 -1.300 2.894 0.530 1.00 0.00 C ATOM 213 O TYR A 16 -1.089 1.684 0.609 1.00 0.00 O ATOM 214 CB TYR A 16 -2.498 3.307 2.687 1.00 0.00 C ATOM 215 CG TYR A 16 -3.632 3.986 3.421 1.00 0.00 C ATOM 216 CD1 TYR A 16 -3.816 5.360 3.337 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.519 3.252 4.200 1.00 0.00 C ATOM 218 CE1 TYR A 16 -4.851 5.984 4.007 1.00 0.00 C ATOM 219 CE2 TYR A 16 -5.557 3.869 4.873 1.00 0.00 C ATOM 220 CZ TYR A 16 -5.717 5.235 4.774 1.00 0.00 C ATOM 221 OH TYR A 16 -6.750 5.852 5.441 1.00 0.00 O ATOM 0 H TYR A 16 -4.042 2.061 1.043 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.540 4.584 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.527 2.238 2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.550 3.683 3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.139 5.951 2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.395 2.182 4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.981 7.053 3.930 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.239 3.284 5.473 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.267 5.182 5.934 1.00 0.00 H new ATOM 231 N THR A 17 -0.486 3.732 -0.104 1.00 0.00 N ATOM 232 CA THR A 17 0.731 3.264 -0.758 1.00 0.00 C ATOM 233 C THR A 17 1.837 4.307 -0.663 1.00 0.00 C ATOM 234 O THR A 17 1.655 5.460 -1.052 1.00 0.00 O ATOM 235 CB THR A 17 0.456 2.926 -2.225 1.00 0.00 C ATOM 236 OG1 THR A 17 0.401 4.105 -3.009 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.843 2.177 -2.435 1.00 0.00 C ATOM 0 H THR A 17 -0.646 4.737 -0.179 1.00 0.00 H new ATOM 0 HA THR A 17 1.062 2.362 -0.243 1.00 0.00 H new ATOM 0 HB THR A 17 1.281 2.283 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.448 4.890 -2.424 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.976 1.969 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.815 1.238 -1.882 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.675 2.784 -2.077 1.00 0.00 H new ATOM 245 N THR A 18 2.987 3.894 -0.140 1.00 0.00 N ATOM 246 CA THR A 18 4.127 4.791 0.007 1.00 0.00 C ATOM 247 C THR A 18 5.441 4.023 -0.094 1.00 0.00 C ATOM 248 O THR A 18 5.459 2.793 -0.048 1.00 0.00 O ATOM 249 CB THR A 18 4.055 5.527 1.347 1.00 0.00 C ATOM 250 OG1 THR A 18 4.391 4.656 2.413 1.00 0.00 O ATOM 251 CG2 THR A 18 2.687 6.104 1.639 1.00 0.00 C ATOM 0 H THR A 18 3.154 2.943 0.189 1.00 0.00 H new ATOM 0 HA THR A 18 4.090 5.520 -0.803 1.00 0.00 H new ATOM 0 HB THR A 18 4.768 6.348 1.267 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.156 3.736 2.170 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.705 6.612 2.603 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.418 6.816 0.859 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.951 5.300 1.666 1.00 0.00 H new ATOM 259 N GLY A 19 6.540 4.756 -0.232 1.00 0.00 N ATOM 260 CA GLY A 19 7.844 4.128 -0.338 1.00 0.00 C ATOM 261 C GLY A 19 8.394 3.707 1.011 1.00 0.00 C ATOM 262 O GLY A 19 8.242 4.421 2.001 1.00 0.00 O ATOM 0 H GLY A 19 6.551 5.775 -0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.772 3.255 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.540 4.820 -0.811 1.00 0.00 H new ATOM 266 N GLU A 20 9.036 2.543 1.049 1.00 0.00 N ATOM 267 CA GLU A 20 9.613 2.029 2.286 1.00 0.00 C ATOM 268 C GLU A 20 11.134 1.976 2.198 1.00 0.00 C ATOM 269 O GLU A 20 11.701 1.044 1.627 1.00 0.00 O ATOM 270 CB GLU A 20 9.058 0.635 2.591 1.00 0.00 C ATOM 271 CG GLU A 20 9.078 0.283 4.069 1.00 0.00 C ATOM 272 CD GLU A 20 7.861 0.804 4.807 1.00 0.00 C ATOM 273 OE1 GLU A 20 7.716 2.039 4.917 1.00 0.00 O ATOM 274 OE2 GLU A 20 7.052 -0.024 5.276 1.00 0.00 O ATOM 0 H GLU A 20 9.169 1.939 0.238 1.00 0.00 H new ATOM 0 HA GLU A 20 9.339 2.707 3.094 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.033 0.573 2.225 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.638 -0.106 2.041 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.130 -0.800 4.180 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.979 0.694 4.525 1.00 0.00 H new ATOM 281 N ILE A 21 11.791 2.983 2.766 1.00 0.00 N ATOM 282 CA ILE A 21 13.246 3.052 2.752 1.00 0.00 C ATOM 283 C ILE A 21 13.798 3.281 4.154 1.00 0.00 C ATOM 284 O ILE A 21 13.956 4.421 4.592 1.00 0.00 O ATOM 285 CB ILE A 21 13.748 4.174 1.824 1.00 0.00 C ATOM 286 CG1 ILE A 21 13.066 4.084 0.459 1.00 0.00 C ATOM 287 CG2 ILE A 21 15.260 4.101 1.673 1.00 0.00 C ATOM 288 CD1 ILE A 21 13.143 5.365 -0.341 1.00 0.00 C ATOM 0 H ILE A 21 11.337 3.763 3.242 1.00 0.00 H new ATOM 0 HA ILE A 21 13.604 2.094 2.375 1.00 0.00 H new ATOM 0 HB ILE A 21 13.493 5.134 2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 21 13.525 3.279 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 21 12.019 3.817 0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 21 15.599 4.901 1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 21 15.729 4.213 2.651 1.00 0.00 H new ATOM 0 HG23 ILE A 21 15.537 3.137 1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.639 5.228 -1.297 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.658 6.169 0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.188 5.623 -0.516 1.00 0.00 H new TER 300 ILE A 21