USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 11 HIS : no HD1:sc= -9.15! C(o=-26!,f=-24!) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -16.5! C(o=-26!,f=-26!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -150:sc= -2.58! USER MOD ----------------------------------------------------------------- ATOM 52 N PHE A 5 -10.729 -1.505 -1.886 1.00 0.00 N ATOM 53 CA PHE A 5 -9.678 -0.949 -0.988 1.00 0.00 C ATOM 54 C PHE A 5 -8.910 -2.085 -0.315 1.00 0.00 C ATOM 55 O PHE A 5 -7.706 -2.043 -0.220 1.00 0.00 O ATOM 56 CB PHE A 5 -10.412 -0.091 0.057 1.00 0.00 C ATOM 57 CG PHE A 5 -11.445 0.779 -0.621 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.052 1.951 -1.279 1.00 0.00 C ATOM 59 CD2 PHE A 5 -12.796 0.414 -0.592 1.00 0.00 C ATOM 60 CE1 PHE A 5 -12.009 2.756 -1.906 1.00 0.00 C ATOM 61 CE2 PHE A 5 -13.754 1.219 -1.219 1.00 0.00 C ATOM 62 CZ PHE A 5 -13.360 2.390 -1.877 1.00 0.00 C ATOM 0 HA PHE A 5 -8.952 -0.352 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.893 -0.734 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.697 0.531 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.010 2.233 -1.302 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.100 -0.490 -0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.705 3.660 -2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.796 0.937 -1.195 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.098 3.011 -2.362 1.00 0.00 H new ATOM 72 N PHE A 6 -9.570 -3.119 0.140 1.00 0.00 N ATOM 73 CA PHE A 6 -8.796 -4.213 0.778 1.00 0.00 C ATOM 74 C PHE A 6 -7.607 -4.562 -0.134 1.00 0.00 C ATOM 75 O PHE A 6 -6.470 -4.550 0.292 1.00 0.00 O ATOM 76 CB PHE A 6 -9.794 -5.382 0.976 1.00 0.00 C ATOM 77 CG PHE A 6 -9.346 -6.637 0.249 1.00 0.00 C ATOM 78 CD1 PHE A 6 -8.098 -7.207 0.536 1.00 0.00 C ATOM 79 CD2 PHE A 6 -10.181 -7.234 -0.704 1.00 0.00 C ATOM 80 CE1 PHE A 6 -7.686 -8.367 -0.129 1.00 0.00 C ATOM 81 CE2 PHE A 6 -9.769 -8.394 -1.370 1.00 0.00 C ATOM 82 CZ PHE A 6 -8.521 -8.961 -1.083 1.00 0.00 C ATOM 0 H PHE A 6 -10.581 -3.248 0.098 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.371 -3.949 1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.897 -5.596 2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.778 -5.084 0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.453 -6.750 1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.144 -6.799 -0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.724 -8.804 0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.414 -8.852 -2.105 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.203 -9.856 -1.597 1.00 0.00 H new ATOM 92 N LYS A 7 -7.852 -4.832 -1.390 1.00 0.00 N ATOM 93 CA LYS A 7 -6.726 -5.154 -2.303 1.00 0.00 C ATOM 94 C LYS A 7 -6.062 -3.880 -2.823 1.00 0.00 C ATOM 95 O LYS A 7 -4.880 -3.665 -2.620 1.00 0.00 O ATOM 96 CB LYS A 7 -7.353 -5.944 -3.452 1.00 0.00 C ATOM 97 CG LYS A 7 -6.265 -6.728 -4.188 1.00 0.00 C ATOM 98 CD LYS A 7 -6.875 -7.430 -5.404 1.00 0.00 C ATOM 99 CE LYS A 7 -5.843 -8.377 -6.019 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.189 -9.722 -5.484 1.00 0.00 N ATOM 0 H LYS A 7 -8.778 -4.842 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.946 -5.722 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.110 -6.627 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.856 -5.266 -4.141 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.468 -6.055 -4.505 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.815 -7.462 -3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.764 -7.987 -5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.192 -6.693 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.892 -8.361 -7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.829 -8.090 -5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.524 -10.427 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.128 -9.709 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.157 -9.971 -5.770 1.00 0.00 H new ATOM 114 N LYS A 8 -6.792 -3.031 -3.496 1.00 0.00 N ATOM 115 CA LYS A 8 -6.148 -1.793 -4.011 1.00 0.00 C ATOM 116 C LYS A 8 -5.498 -1.032 -2.854 1.00 0.00 C ATOM 117 O LYS A 8 -4.390 -0.544 -2.975 1.00 0.00 O ATOM 118 CB LYS A 8 -7.250 -0.963 -4.683 1.00 0.00 C ATOM 119 CG LYS A 8 -8.540 -1.033 -3.872 1.00 0.00 C ATOM 120 CD LYS A 8 -9.152 0.366 -3.769 1.00 0.00 C ATOM 121 CE LYS A 8 -8.177 1.298 -3.047 1.00 0.00 C ATOM 122 NZ LYS A 8 -8.261 2.589 -3.787 1.00 0.00 N ATOM 0 H LYS A 8 -7.784 -3.138 -3.707 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.361 -2.016 -4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.927 0.074 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.428 -1.333 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.244 -1.716 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.336 -1.427 -2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.372 0.753 -4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.097 0.322 -3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.453 1.424 -2.000 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.163 0.898 -3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.619 3.282 -3.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.986 2.439 -4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.236 2.948 -3.748 1.00 0.00 H new ATOM 136 N ALA A 9 -6.146 -0.946 -1.719 1.00 0.00 N ATOM 137 CA ALA A 9 -5.493 -0.225 -0.587 1.00 0.00 C ATOM 138 C ALA A 9 -4.363 -1.092 -0.028 1.00 0.00 C ATOM 139 O ALA A 9 -3.300 -0.597 0.292 1.00 0.00 O ATOM 140 CB ALA A 9 -6.576 0.017 0.468 1.00 0.00 C ATOM 0 H ALA A 9 -7.071 -1.332 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.060 0.725 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.144 0.544 1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.376 0.619 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.980 -0.939 0.801 1.00 0.00 H new ATOM 146 N ALA A 10 -4.564 -2.384 0.077 1.00 0.00 N ATOM 147 CA ALA A 10 -3.467 -3.245 0.596 1.00 0.00 C ATOM 148 C ALA A 10 -2.188 -2.985 -0.202 1.00 0.00 C ATOM 149 O ALA A 10 -1.174 -2.597 0.345 1.00 0.00 O ATOM 150 CB ALA A 10 -3.940 -4.683 0.388 1.00 0.00 C ATOM 0 H ALA A 10 -5.427 -2.869 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.247 -3.044 1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.177 -5.373 0.750 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.866 -4.845 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.114 -4.859 -0.674 1.00 0.00 H new ATOM 156 N HIS A 11 -2.222 -3.193 -1.495 1.00 0.00 N ATOM 157 CA HIS A 11 -0.993 -2.952 -2.302 1.00 0.00 C ATOM 158 C HIS A 11 -0.691 -1.448 -2.385 1.00 0.00 C ATOM 159 O HIS A 11 0.450 -1.051 -2.521 1.00 0.00 O ATOM 160 CB HIS A 11 -1.263 -3.567 -3.689 1.00 0.00 C ATOM 161 CG HIS A 11 -1.928 -2.567 -4.600 1.00 0.00 C ATOM 162 ND1 HIS A 11 -3.157 -2.807 -5.193 1.00 0.00 N ATOM 163 CD2 HIS A 11 -1.531 -1.332 -5.052 1.00 0.00 C ATOM 164 CE1 HIS A 11 -3.452 -1.741 -5.960 1.00 0.00 C ATOM 165 NE2 HIS A 11 -2.494 -0.813 -5.910 1.00 0.00 N ATOM 0 H HIS A 11 -3.037 -3.515 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.113 -3.410 -1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.325 -3.901 -4.132 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.897 -4.447 -3.584 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.609 -0.838 -4.781 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.355 -1.648 -6.545 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.473 0.083 -6.396 1.00 0.00 H new ATOM 173 N VAL A 12 -1.688 -0.599 -2.285 1.00 0.00 N ATOM 174 CA VAL A 12 -1.406 0.863 -2.341 1.00 0.00 C ATOM 175 C VAL A 12 -0.672 1.278 -1.065 1.00 0.00 C ATOM 176 O VAL A 12 0.361 1.919 -1.108 1.00 0.00 O ATOM 177 CB VAL A 12 -2.781 1.537 -2.434 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.695 2.977 -1.918 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.238 1.554 -3.894 1.00 0.00 C ATOM 0 H VAL A 12 -2.669 -0.854 -2.169 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.776 1.144 -3.185 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.494 0.979 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.676 3.448 -1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.368 2.972 -0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.980 3.537 -2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.215 2.032 -3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.518 2.110 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.307 0.532 -4.266 1.00 0.00 H new ATOM 189 N GLY A 13 -1.194 0.907 0.071 1.00 0.00 N ATOM 190 CA GLY A 13 -0.527 1.266 1.351 1.00 0.00 C ATOM 191 C GLY A 13 0.779 0.483 1.476 1.00 0.00 C ATOM 192 O GLY A 13 1.742 0.951 2.052 1.00 0.00 O ATOM 0 H GLY A 13 -2.056 0.370 0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.327 2.337 1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.182 1.039 2.192 1.00 0.00 H new ATOM 196 N LYS A 14 0.825 -0.710 0.940 1.00 0.00 N ATOM 197 CA LYS A 14 2.078 -1.514 1.032 1.00 0.00 C ATOM 198 C LYS A 14 3.178 -0.874 0.180 1.00 0.00 C ATOM 199 O LYS A 14 4.266 -0.611 0.656 1.00 0.00 O ATOM 200 CB LYS A 14 1.712 -2.898 0.492 1.00 0.00 C ATOM 201 CG LYS A 14 1.401 -3.838 1.660 1.00 0.00 C ATOM 202 CD LYS A 14 0.166 -3.335 2.412 1.00 0.00 C ATOM 203 CE LYS A 14 0.293 -3.689 3.895 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.250 -2.507 4.620 1.00 0.00 N ATOM 0 H LYS A 14 0.054 -1.159 0.446 1.00 0.00 H new ATOM 0 HA LYS A 14 2.457 -1.569 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.849 -2.825 -0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.535 -3.298 -0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.227 -4.848 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.255 -3.889 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.068 -2.256 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.735 -3.785 1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.269 -4.592 4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.331 -3.877 4.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.197 -2.674 5.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.309 -1.664 4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.242 -2.356 4.345 1.00 0.00 H new ATOM 218 N HIS A 15 2.907 -0.617 -1.074 1.00 0.00 N ATOM 219 CA HIS A 15 3.949 0.007 -1.939 1.00 0.00 C ATOM 220 C HIS A 15 4.213 1.445 -1.477 1.00 0.00 C ATOM 221 O HIS A 15 5.340 1.897 -1.441 1.00 0.00 O ATOM 222 CB HIS A 15 3.380 -0.046 -3.367 1.00 0.00 C ATOM 223 CG HIS A 15 2.585 1.195 -3.677 1.00 0.00 C ATOM 224 ND1 HIS A 15 1.237 1.150 -3.992 1.00 0.00 N ATOM 225 CD2 HIS A 15 2.939 2.521 -3.739 1.00 0.00 C ATOM 226 CE1 HIS A 15 0.832 2.412 -4.227 1.00 0.00 C ATOM 227 NE2 HIS A 15 1.831 3.287 -4.087 1.00 0.00 N ATOM 0 H HIS A 15 2.017 -0.811 -1.532 1.00 0.00 H new ATOM 0 HA HIS A 15 4.907 -0.511 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.195 -0.149 -4.084 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.746 -0.926 -3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.657 0.313 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.928 2.910 -3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.178 2.684 -4.496 1.00 0.00 H new ATOM 235 N VAL A 16 3.186 2.162 -1.107 1.00 0.00 N ATOM 236 CA VAL A 16 3.395 3.558 -0.632 1.00 0.00 C ATOM 237 C VAL A 16 4.178 3.530 0.681 1.00 0.00 C ATOM 238 O VAL A 16 5.133 4.263 0.868 1.00 0.00 O ATOM 239 CB VAL A 16 1.989 4.122 -0.413 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.065 5.359 0.485 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.383 4.513 -1.762 1.00 0.00 C ATOM 0 H VAL A 16 2.217 1.843 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 16 3.961 4.165 -1.338 1.00 0.00 H new ATOM 0 HB VAL A 16 1.366 3.365 0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.063 5.759 0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.498 5.084 1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.688 6.116 0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.382 4.915 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.009 5.269 -2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.326 3.634 -2.404 1.00 0.00 H new ATOM 251 N GLY A 17 3.785 2.678 1.590 1.00 0.00 N ATOM 252 CA GLY A 17 4.503 2.586 2.889 1.00 0.00 C ATOM 253 C GLY A 17 5.962 2.214 2.630 1.00 0.00 C ATOM 254 O GLY A 17 6.872 2.917 3.017 1.00 0.00 O ATOM 0 H GLY A 17 2.995 2.041 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.446 3.537 3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.032 1.838 3.527 1.00 0.00 H new ATOM 258 N LYS A 18 6.210 1.122 1.972 1.00 0.00 N ATOM 259 CA LYS A 18 7.625 0.767 1.710 1.00 0.00 C ATOM 260 C LYS A 18 8.275 1.892 0.899 1.00 0.00 C ATOM 261 O LYS A 18 9.377 2.340 1.180 1.00 0.00 O ATOM 262 CB LYS A 18 7.588 -0.544 0.915 1.00 0.00 C ATOM 263 CG LYS A 18 6.722 -0.376 -0.336 1.00 0.00 C ATOM 264 CD LYS A 18 7.594 0.101 -1.499 1.00 0.00 C ATOM 265 CE LYS A 18 7.859 -1.067 -2.452 1.00 0.00 C ATOM 266 NZ LYS A 18 7.372 -0.599 -3.780 1.00 0.00 N ATOM 0 H LYS A 18 5.511 0.473 1.611 1.00 0.00 H new ATOM 0 HA LYS A 18 8.206 0.642 2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.599 -0.834 0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.190 -1.345 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.244 -1.322 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.925 0.343 -0.146 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.097 0.912 -2.031 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.537 0.497 -1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.920 -1.316 -2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.331 -1.965 -2.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.520 -1.347 -4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.358 -0.376 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.898 0.253 -4.062 1.00 0.00 H new ATOM 280 N ALA A 19 7.585 2.369 -0.096 1.00 0.00 N ATOM 281 CA ALA A 19 8.134 3.468 -0.923 1.00 0.00 C ATOM 282 C ALA A 19 8.744 4.552 -0.035 1.00 0.00 C ATOM 283 O ALA A 19 9.920 4.822 -0.105 1.00 0.00 O ATOM 284 CB ALA A 19 6.935 4.019 -1.695 1.00 0.00 C ATOM 0 H ALA A 19 6.659 2.041 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 19 8.926 3.125 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.260 4.840 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.504 3.229 -2.310 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.185 4.381 -0.992 1.00 0.00 H new ATOM 290 N ALA A 20 7.955 5.191 0.788 1.00 0.00 N ATOM 291 CA ALA A 20 8.512 6.279 1.651 1.00 0.00 C ATOM 292 C ALA A 20 8.913 5.771 3.041 1.00 0.00 C ATOM 293 O ALA A 20 9.561 6.471 3.793 1.00 0.00 O ATOM 294 CB ALA A 20 7.381 7.300 1.766 1.00 0.00 C ATOM 0 H ALA A 20 6.958 5.010 0.901 1.00 0.00 H new ATOM 0 HA ALA A 20 9.421 6.696 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.707 8.135 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.118 7.665 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.510 6.828 2.221 1.00 0.00 H new ATOM 300 N LEU A 21 8.537 4.577 3.405 1.00 0.00 N ATOM 301 CA LEU A 21 8.913 4.079 4.763 1.00 0.00 C ATOM 302 C LEU A 21 9.953 2.954 4.677 1.00 0.00 C ATOM 303 O LEU A 21 10.865 2.895 5.477 1.00 0.00 O ATOM 304 CB LEU A 21 7.612 3.568 5.394 1.00 0.00 C ATOM 305 CG LEU A 21 6.472 4.539 5.084 1.00 0.00 C ATOM 306 CD1 LEU A 21 5.151 3.956 5.589 1.00 0.00 C ATOM 307 CD2 LEU A 21 6.737 5.874 5.784 1.00 0.00 C ATOM 0 H LEU A 21 7.994 3.931 2.833 1.00 0.00 H new ATOM 0 HA LEU A 21 9.368 4.870 5.360 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.374 2.577 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.734 3.468 6.473 1.00 0.00 H new ATOM 0 HG LEU A 21 6.412 4.695 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.339 4.649 5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.961 3.004 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.211 3.799 6.666 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.925 6.568 5.564 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.797 5.715 6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.678 6.292 5.426 1.00 0.00 H new ATOM 319 N THR A 22 9.838 2.058 3.730 1.00 0.00 N ATOM 320 CA THR A 22 10.856 0.959 3.655 1.00 0.00 C ATOM 321 C THR A 22 12.225 1.531 3.282 1.00 0.00 C ATOM 322 O THR A 22 13.245 1.043 3.726 1.00 0.00 O ATOM 323 CB THR A 22 10.377 -0.026 2.577 1.00 0.00 C ATOM 324 OG1 THR A 22 9.390 -0.886 3.132 1.00 0.00 O ATOM 325 CG2 THR A 22 11.554 -0.874 2.085 1.00 0.00 C ATOM 0 H THR A 22 9.105 2.035 3.021 1.00 0.00 H new ATOM 0 HA THR A 22 10.959 0.458 4.618 1.00 0.00 H new ATOM 0 HB THR A 22 9.959 0.535 1.741 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.422 -1.755 2.680 1.00 0.00 H new ATOM 0 HG21 THR A 22 11.207 -1.570 1.321 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.320 -0.223 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.974 -1.433 2.921 1.00 0.00 H new