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 -31:sc= 0.191 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0269 USER MOD Single : A 8 HIS : no HD1:sc= -0.033 X(o=-0.033,f=-0.0082) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 0:sc= 1.13 USER MOD Single : A 18 THR OG1 : rot 35:sc= 0.525 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 3 8.977 -5.783 4.862 1.00 0.00 N ATOM 2 CA THR A 3 9.594 -4.469 5.011 1.00 0.00 C ATOM 3 C THR A 3 9.824 -3.818 3.652 1.00 0.00 C ATOM 4 O THR A 3 10.805 -3.101 3.454 1.00 0.00 O ATOM 5 CB THR A 3 10.921 -4.587 5.763 1.00 0.00 C ATOM 6 OG1 THR A 3 11.744 -5.578 5.176 1.00 0.00 O ATOM 7 CG2 THR A 3 10.750 -4.940 7.225 1.00 0.00 C ATOM 0 HA THR A 3 8.913 -3.840 5.585 1.00 0.00 H new ATOM 0 HB THR A 3 11.381 -3.601 5.694 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.183 -6.279 4.783 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.729 -5.008 7.700 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.160 -4.168 7.719 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.238 -5.898 7.310 1.00 0.00 H new ATOM 15 N ARG A 4 8.913 -4.070 2.718 1.00 0.00 N ATOM 16 CA ARG A 4 9.017 -3.508 1.379 1.00 0.00 C ATOM 17 C ARG A 4 7.656 -3.033 0.876 1.00 0.00 C ATOM 18 O ARG A 4 6.693 -3.797 0.846 1.00 0.00 O ATOM 19 CB ARG A 4 9.632 -4.528 0.422 1.00 0.00 C ATOM 20 CG ARG A 4 8.625 -5.433 -0.259 1.00 0.00 C ATOM 21 CD ARG A 4 7.979 -6.395 0.725 1.00 0.00 C ATOM 22 NE ARG A 4 7.028 -7.288 0.067 1.00 0.00 N ATOM 23 CZ ARG A 4 7.380 -8.365 -0.629 1.00 0.00 C ATOM 24 NH1 ARG A 4 8.660 -8.688 -0.761 1.00 0.00 N ATOM 25 NH2 ARG A 4 6.451 -9.124 -1.195 1.00 0.00 N ATOM 0 H ARG A 4 8.094 -4.660 2.865 1.00 0.00 H new ATOM 0 HA ARG A 4 9.673 -2.639 1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.199 -3.996 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.341 -5.144 0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.854 -4.827 -0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.119 -5.998 -1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.752 -6.986 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.467 -5.829 1.504 1.00 0.00 H new ATOM 0 HE ARG A 4 6.034 -7.072 0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.379 -8.109 -0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.925 -9.515 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.465 -8.882 -1.097 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.723 -9.950 -1.729 1.00 0.00 H new ATOM 39 N LYS A 5 7.585 -1.766 0.481 1.00 0.00 N ATOM 40 CA LYS A 5 6.343 -1.185 -0.020 1.00 0.00 C ATOM 41 C LYS A 5 5.208 -1.378 0.981 1.00 0.00 C ATOM 42 O LYS A 5 4.470 -2.361 0.917 1.00 0.00 O ATOM 43 CB LYS A 5 5.971 -1.817 -1.366 1.00 0.00 C ATOM 44 CG LYS A 5 6.093 -0.859 -2.540 1.00 0.00 C ATOM 45 CD LYS A 5 5.048 0.244 -2.466 1.00 0.00 C ATOM 46 CE LYS A 5 5.341 1.356 -3.461 1.00 0.00 C ATOM 47 NZ LYS A 5 4.658 1.131 -4.764 1.00 0.00 N ATOM 0 H LYS A 5 8.374 -1.120 0.498 1.00 0.00 H new ATOM 0 HA LYS A 5 6.498 -0.115 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.613 -2.680 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.947 -2.187 -1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.090 -0.418 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.978 -1.409 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.061 -0.174 -2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.022 0.655 -1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.020 2.310 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.417 1.424 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.884 1.911 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.983 0.233 -5.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.630 1.092 -4.615 1.00 0.00 H new ATOM 61 N SER A 6 5.073 -0.431 1.905 1.00 0.00 N ATOM 62 CA SER A 6 4.027 -0.498 2.918 1.00 0.00 C ATOM 63 C SER A 6 2.694 -0.021 2.355 1.00 0.00 C ATOM 64 O SER A 6 2.440 1.180 2.263 1.00 0.00 O ATOM 65 CB SER A 6 4.411 0.347 4.134 1.00 0.00 C ATOM 66 OG SER A 6 5.814 0.542 4.196 1.00 0.00 O ATOM 0 H SER A 6 5.674 0.390 1.972 1.00 0.00 H new ATOM 0 HA SER A 6 3.920 -1.538 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.908 1.313 4.083 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.068 -0.144 5.045 1.00 0.00 H new ATOM 0 HG SER A 6 6.034 1.086 4.981 1.00 0.00 H new ATOM 72 N ILE A 7 1.842 -0.969 1.977 1.00 0.00 N ATOM 73 CA ILE A 7 0.534 -0.646 1.423 1.00 0.00 C ATOM 74 C ILE A 7 -0.574 -1.404 2.145 1.00 0.00 C ATOM 75 O ILE A 7 -0.411 -2.568 2.506 1.00 0.00 O ATOM 76 CB ILE A 7 0.465 -0.967 -0.084 1.00 0.00 C ATOM 77 CG1 ILE A 7 1.630 -0.302 -0.823 1.00 0.00 C ATOM 78 CG2 ILE A 7 -0.867 -0.518 -0.669 1.00 0.00 C ATOM 79 CD1 ILE A 7 1.652 -0.599 -2.305 1.00 0.00 C ATOM 0 H ILE A 7 2.035 -1.968 2.045 1.00 0.00 H new ATOM 0 HA ILE A 7 0.388 0.425 1.565 1.00 0.00 H new ATOM 0 HB ILE A 7 0.545 -2.047 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.574 0.777 -0.677 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.569 -0.635 -0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.895 -0.754 -1.733 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.681 -1.036 -0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.980 0.557 -0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.503 -0.096 -2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.739 -1.674 -2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.729 -0.241 -2.762 1.00 0.00 H new ATOM 91 N HIS A 8 -1.702 -0.731 2.355 1.00 0.00 N ATOM 92 CA HIS A 8 -2.840 -1.339 3.034 1.00 0.00 C ATOM 93 C HIS A 8 -4.118 -1.159 2.219 1.00 0.00 C ATOM 94 O HIS A 8 -4.758 -0.108 2.276 1.00 0.00 O ATOM 95 CB HIS A 8 -3.013 -0.730 4.428 1.00 0.00 C ATOM 96 CG HIS A 8 -2.820 -1.716 5.538 1.00 0.00 C ATOM 97 ND1 HIS A 8 -3.708 -1.854 6.585 1.00 0.00 N ATOM 98 CD2 HIS A 8 -1.834 -2.616 5.763 1.00 0.00 C ATOM 99 CE1 HIS A 8 -3.276 -2.797 7.405 1.00 0.00 C ATOM 100 NE2 HIS A 8 -2.141 -3.275 6.927 1.00 0.00 N ATOM 0 H HIS A 8 -1.851 0.235 2.064 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.646 -2.407 3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.301 0.087 4.550 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.011 -0.298 4.506 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.967 -2.784 5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.767 -3.121 8.311 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.583 -4.014 7.354 1.00 0.00 H new ATOM 109 N ILE A 9 -4.481 -2.189 1.464 1.00 0.00 N ATOM 110 CA ILE A 9 -5.682 -2.144 0.638 1.00 0.00 C ATOM 111 C ILE A 9 -6.428 -3.473 0.680 1.00 0.00 C ATOM 112 O ILE A 9 -5.866 -4.521 0.364 1.00 0.00 O ATOM 113 CB ILE A 9 -5.345 -1.805 -0.826 1.00 0.00 C ATOM 114 CG1 ILE A 9 -4.423 -0.586 -0.891 1.00 0.00 C ATOM 115 CG2 ILE A 9 -6.618 -1.555 -1.620 1.00 0.00 C ATOM 116 CD1 ILE A 9 -3.935 -0.271 -2.289 1.00 0.00 C ATOM 0 H ILE A 9 -3.962 -3.065 1.406 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.318 -1.359 1.048 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.825 -2.655 -1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.952 0.281 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.562 -0.757 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.362 -1.317 -2.652 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.242 -2.448 -1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.164 -0.720 -1.180 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.287 0.605 -2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.378 -1.122 -2.680 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.789 -0.068 -2.935 1.00 0.00 H new ATOM 128 N GLY A 10 -7.696 -3.422 1.074 1.00 0.00 N ATOM 129 CA GLY A 10 -8.498 -4.628 1.149 1.00 0.00 C ATOM 130 C GLY A 10 -9.918 -4.414 0.658 1.00 0.00 C ATOM 131 O GLY A 10 -10.257 -4.816 -0.455 1.00 0.00 O ATOM 0 H GLY A 10 -8.182 -2.567 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.026 -5.411 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.523 -4.980 2.180 1.00 0.00 H new ATOM 135 N PRO A 11 -10.778 -3.781 1.473 1.00 0.00 N ATOM 136 CA PRO A 11 -12.173 -3.520 1.101 1.00 0.00 C ATOM 137 C PRO A 11 -12.293 -2.828 -0.253 1.00 0.00 C ATOM 138 O PRO A 11 -13.319 -2.935 -0.925 1.00 0.00 O ATOM 139 CB PRO A 11 -12.674 -2.601 2.218 1.00 0.00 C ATOM 140 CG PRO A 11 -11.805 -2.915 3.387 1.00 0.00 C ATOM 141 CD PRO A 11 -10.458 -3.269 2.819 1.00 0.00 C ATOM 0 HA PRO A 11 -12.746 -4.442 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.591 -1.552 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.724 -2.788 2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.732 -2.061 4.060 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.214 -3.743 3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.801 -2.401 2.773 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.951 -4.020 3.425 1.00 0.00 H new ATOM 149 N GLY A 12 -11.241 -2.121 -0.647 1.00 0.00 N ATOM 150 CA GLY A 12 -11.250 -1.422 -1.917 1.00 0.00 C ATOM 151 C GLY A 12 -11.890 -0.053 -1.822 1.00 0.00 C ATOM 152 O GLY A 12 -13.061 0.118 -2.162 1.00 0.00 O ATOM 0 H GLY A 12 -10.381 -2.019 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.227 -1.317 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.787 -2.020 -2.653 1.00 0.00 H new ATOM 156 N ARG A 13 -11.121 0.927 -1.359 1.00 0.00 N ATOM 157 CA ARG A 13 -11.621 2.291 -1.220 1.00 0.00 C ATOM 158 C ARG A 13 -10.475 3.269 -0.980 1.00 0.00 C ATOM 159 O ARG A 13 -10.431 4.347 -1.573 1.00 0.00 O ATOM 160 CB ARG A 13 -12.628 2.371 -0.070 1.00 0.00 C ATOM 161 CG ARG A 13 -13.877 3.171 -0.411 1.00 0.00 C ATOM 162 CD ARG A 13 -15.109 2.285 -0.482 1.00 0.00 C ATOM 163 NE ARG A 13 -16.341 3.042 -0.272 1.00 0.00 N ATOM 164 CZ ARG A 13 -16.720 3.530 0.907 1.00 0.00 C ATOM 165 NH1 ARG A 13 -15.968 3.345 1.983 1.00 0.00 N ATOM 166 NH2 ARG A 13 -17.855 4.207 1.008 1.00 0.00 N ATOM 0 H ARG A 13 -10.150 0.803 -1.074 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.119 2.567 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.920 1.361 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.143 2.821 0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.029 3.946 0.340 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -13.736 3.676 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.147 1.794 -1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -15.034 1.499 0.269 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.946 3.206 -1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.093 2.826 1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.264 3.722 2.883 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.437 4.353 0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.147 4.582 1.911 1.00 0.00 H new ATOM 180 N ALA A 14 -9.549 2.885 -0.105 1.00 0.00 N ATOM 181 CA ALA A 14 -8.405 3.729 0.213 1.00 0.00 C ATOM 182 C ALA A 14 -7.138 3.209 -0.458 1.00 0.00 C ATOM 183 O ALA A 14 -6.947 2.002 -0.595 1.00 0.00 O ATOM 184 CB ALA A 14 -8.211 3.809 1.720 1.00 0.00 C ATOM 0 H ALA A 14 -9.570 1.996 0.395 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.604 4.730 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.353 4.443 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.104 4.232 2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.037 2.809 2.118 1.00 0.00 H new ATOM 190 N PHE A 15 -6.273 4.129 -0.874 1.00 0.00 N ATOM 191 CA PHE A 15 -5.023 3.765 -1.530 1.00 0.00 C ATOM 192 C PHE A 15 -3.824 4.286 -0.744 1.00 0.00 C ATOM 193 O PHE A 15 -3.458 5.455 -0.854 1.00 0.00 O ATOM 194 CB PHE A 15 -4.991 4.316 -2.957 1.00 0.00 C ATOM 195 CG PHE A 15 -4.345 3.389 -3.945 1.00 0.00 C ATOM 196 CD1 PHE A 15 -3.125 2.797 -3.665 1.00 0.00 C ATOM 197 CD2 PHE A 15 -4.958 3.108 -5.155 1.00 0.00 C ATOM 198 CE1 PHE A 15 -2.527 1.943 -4.570 1.00 0.00 C ATOM 199 CE2 PHE A 15 -4.367 2.254 -6.066 1.00 0.00 C ATOM 200 CZ PHE A 15 -3.149 1.670 -5.775 1.00 0.00 C ATOM 0 H PHE A 15 -6.416 5.133 -0.768 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.965 2.677 -1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.011 4.524 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.456 5.266 -2.959 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.635 3.006 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.910 3.562 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.575 1.489 -4.338 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.857 2.043 -7.005 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.684 1.003 -6.486 1.00 0.00 H new ATOM 210 N TYR A 16 -3.217 3.409 0.049 1.00 0.00 N ATOM 211 CA TYR A 16 -2.059 3.780 0.854 1.00 0.00 C ATOM 212 C TYR A 16 -0.770 3.268 0.221 1.00 0.00 C ATOM 213 O TYR A 16 -0.445 2.084 0.324 1.00 0.00 O ATOM 214 CB TYR A 16 -2.201 3.228 2.274 1.00 0.00 C ATOM 215 CG TYR A 16 -3.545 3.516 2.903 1.00 0.00 C ATOM 216 CD1 TYR A 16 -4.087 4.795 2.872 1.00 0.00 C ATOM 217 CD2 TYR A 16 -4.271 2.510 3.526 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.316 5.062 3.447 1.00 0.00 C ATOM 219 CE2 TYR A 16 -5.501 2.769 4.103 1.00 0.00 C ATOM 220 CZ TYR A 16 -6.018 4.046 4.060 1.00 0.00 C ATOM 221 OH TYR A 16 -7.242 4.309 4.632 1.00 0.00 O ATOM 0 H TYR A 16 -3.508 2.437 0.151 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.012 4.868 0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.042 2.150 2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.417 3.654 2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.540 5.593 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.869 1.508 3.561 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.724 6.062 3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.053 1.975 4.584 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.605 3.486 5.020 1.00 0.00 H new ATOM 231 N THR A 17 -0.040 4.168 -0.432 1.00 0.00 N ATOM 232 CA THR A 17 1.217 3.812 -1.083 1.00 0.00 C ATOM 233 C THR A 17 2.381 4.588 -0.479 1.00 0.00 C ATOM 234 O THR A 17 2.461 5.810 -0.611 1.00 0.00 O ATOM 235 CB THR A 17 1.132 4.084 -2.585 1.00 0.00 C ATOM 236 OG1 THR A 17 1.242 5.473 -2.850 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.157 3.600 -3.213 1.00 0.00 C ATOM 0 H THR A 17 -0.298 5.151 -0.524 1.00 0.00 H new ATOM 0 HA THR A 17 1.392 2.748 -0.923 1.00 0.00 H new ATOM 0 HB THR A 17 1.961 3.529 -3.024 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.352 5.959 -2.006 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.149 3.826 -4.279 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.249 2.523 -3.071 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.002 4.102 -2.742 1.00 0.00 H new ATOM 245 N THR A 18 3.283 3.872 0.185 1.00 0.00 N ATOM 246 CA THR A 18 4.445 4.495 0.810 1.00 0.00 C ATOM 247 C THR A 18 5.705 3.675 0.554 1.00 0.00 C ATOM 248 O THR A 18 5.635 2.534 0.097 1.00 0.00 O ATOM 249 CB THR A 18 4.219 4.647 2.315 1.00 0.00 C ATOM 250 OG1 THR A 18 3.413 3.595 2.811 1.00 0.00 O ATOM 251 CG2 THR A 18 3.553 5.952 2.692 1.00 0.00 C ATOM 0 H THR A 18 3.232 2.860 0.304 1.00 0.00 H new ATOM 0 HA THR A 18 4.579 5.482 0.368 1.00 0.00 H new ATOM 0 HB THR A 18 5.214 4.624 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.611 2.771 2.319 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.423 5.995 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.176 6.785 2.368 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.579 6.017 2.206 1.00 0.00 H new ATOM 259 N GLY A 19 6.858 4.267 0.849 1.00 0.00 N ATOM 260 CA GLY A 19 8.121 3.580 0.644 1.00 0.00 C ATOM 261 C GLY A 19 8.237 2.319 1.480 1.00 0.00 C ATOM 262 O GLY A 19 7.232 1.687 1.806 1.00 0.00 O ATOM 0 H GLY A 19 6.941 5.211 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.225 3.324 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.942 4.253 0.891 1.00 0.00 H new ATOM 266 N GLU A 20 9.468 1.951 1.823 1.00 0.00 N ATOM 267 CA GLU A 20 9.713 0.759 2.625 1.00 0.00 C ATOM 268 C GLU A 20 9.917 1.118 4.093 1.00 0.00 C ATOM 269 O GLU A 20 9.832 2.285 4.474 1.00 0.00 O ATOM 270 CB GLU A 20 10.938 0.007 2.099 1.00 0.00 C ATOM 271 CG GLU A 20 10.966 -0.130 0.587 1.00 0.00 C ATOM 272 CD GLU A 20 11.852 0.908 -0.077 1.00 0.00 C ATOM 273 OE1 GLU A 20 13.064 0.643 -0.227 1.00 0.00 O ATOM 274 OE2 GLU A 20 11.335 1.984 -0.444 1.00 0.00 O ATOM 0 H GLU A 20 10.310 2.462 1.558 1.00 0.00 H new ATOM 0 HA GLU A 20 8.836 0.116 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.840 0.526 2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.963 -0.987 2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.320 -1.127 0.323 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.952 -0.038 0.199 1.00 0.00 H new ATOM 281 N ILE A 21 10.188 0.108 4.910 1.00 0.00 N ATOM 282 CA ILE A 21 10.405 0.314 6.336 1.00 0.00 C ATOM 283 C ILE A 21 11.873 0.108 6.706 1.00 0.00 C ATOM 284 O ILE A 21 12.332 0.587 7.744 1.00 0.00 O ATOM 285 CB ILE A 21 9.538 -0.638 7.181 1.00 0.00 C ATOM 286 CG1 ILE A 21 8.086 -0.600 6.702 1.00 0.00 C ATOM 287 CG2 ILE A 21 9.625 -0.269 8.655 1.00 0.00 C ATOM 288 CD1 ILE A 21 7.192 -1.600 7.403 1.00 0.00 C ATOM 0 H ILE A 21 10.263 -0.864 4.609 1.00 0.00 H new ATOM 0 HA ILE A 21 10.119 1.343 6.552 1.00 0.00 H new ATOM 0 HB ILE A 21 9.916 -1.653 7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 21 7.687 0.403 6.856 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.061 -0.792 5.629 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.007 -0.951 9.238 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.660 -0.343 8.988 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.271 0.752 8.796 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.177 -1.517 7.013 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.567 -2.608 7.228 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.187 -1.396 8.474 1.00 0.00 H new TER 300 ILE A 21