USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 145 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 1 LEU N :NH3+ 179:sc= 0 (180deg=-0.00118) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.15 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0304 (180deg=-0.2) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.722 1.956 -1.594 1.00 60.24 N ATOM 2 CA LEU A 1 2.093 1.518 -1.830 1.00 24.44 C ATOM 3 C LEU A 1 2.121 0.127 -2.456 1.00 10.02 C ATOM 4 O LEU A 1 2.854 -0.754 -2.006 1.00 12.25 O ATOM 5 CB LEU A 1 2.881 1.514 -0.518 1.00 53.41 C ATOM 6 CG LEU A 1 4.395 1.682 -0.644 1.00 44.20 C ATOM 7 CD1 LEU A 1 4.779 3.151 -0.551 1.00 24.34 C ATOM 8 CD2 LEU A 1 5.113 0.872 0.426 1.00 15.43 C ATOM 0 H1 LEU A 1 0.730 2.898 -1.152 1.00 60.24 H new ATOM 0 H2 LEU A 1 0.212 2.002 -2.499 1.00 60.24 H new ATOM 0 H3 LEU A 1 0.246 1.281 -0.962 1.00 60.24 H new ATOM 0 HA LEU A 1 2.557 2.218 -2.524 1.00 24.44 H new ATOM 0 HB2 LEU A 1 2.498 2.315 0.115 1.00 53.41 H new ATOM 0 HB3 LEU A 1 2.682 0.576 -0.001 1.00 53.41 H new ATOM 0 HG LEU A 1 4.702 1.309 -1.621 1.00 44.20 H new ATOM 0 HD11 LEU A 1 5.861 3.251 -0.643 1.00 24.34 H new ATOM 0 HD12 LEU A 1 4.294 3.705 -1.354 1.00 24.34 H new ATOM 0 HD13 LEU A 1 4.458 3.551 0.411 1.00 24.34 H new ATOM 0 HD21 LEU A 1 6.190 1.004 0.321 1.00 15.43 H new ATOM 0 HD22 LEU A 1 4.800 1.214 1.412 1.00 15.43 H new ATOM 0 HD23 LEU A 1 4.864 -0.183 0.312 1.00 15.43 H new ATOM 20 N VAL A 2 1.319 -0.063 -3.499 1.00 12.23 N ATOM 21 CA VAL A 2 1.253 -1.345 -4.189 1.00 65.15 C ATOM 22 C VAL A 2 2.425 -1.512 -5.150 1.00 63.13 C ATOM 23 O VAL A 2 2.858 -2.630 -5.429 1.00 72.44 O ATOM 24 CB VAL A 2 -0.064 -1.494 -4.973 1.00 51.23 C ATOM 25 CG1 VAL A 2 -0.114 -2.837 -5.685 1.00 25.31 C ATOM 26 CG2 VAL A 2 -1.258 -1.329 -4.045 1.00 5.14 C ATOM 0 H VAL A 2 0.706 0.655 -3.884 1.00 12.23 H new ATOM 0 HA VAL A 2 1.301 -2.119 -3.423 1.00 65.15 H new ATOM 0 HB VAL A 2 -0.107 -0.708 -5.727 1.00 51.23 H new ATOM 0 HG11 VAL A 2 -1.052 -2.923 -6.233 1.00 25.31 H new ATOM 0 HG12 VAL A 2 0.721 -2.911 -6.381 1.00 25.31 H new ATOM 0 HG13 VAL A 2 -0.047 -3.640 -4.951 1.00 25.31 H new ATOM 0 HG21 VAL A 2 -2.180 -1.437 -4.616 1.00 5.14 H new ATOM 0 HG22 VAL A 2 -1.222 -2.091 -3.266 1.00 5.14 H new ATOM 0 HG23 VAL A 2 -1.229 -0.340 -3.587 1.00 5.14 H new ATOM 36 N ARG A 3 2.935 -0.392 -5.653 1.00 62.51 N ATOM 37 CA ARG A 3 4.057 -0.415 -6.584 1.00 2.43 C ATOM 38 C ARG A 3 5.280 -1.067 -5.946 1.00 21.23 C ATOM 39 O ARG A 3 6.008 -1.815 -6.598 1.00 24.50 O ATOM 40 CB ARG A 3 4.401 1.006 -7.035 1.00 2.10 C ATOM 41 CG ARG A 3 3.248 1.724 -7.717 1.00 44.33 C ATOM 42 CD ARG A 3 3.725 2.965 -8.457 1.00 75.41 C ATOM 43 NE ARG A 3 2.634 3.636 -9.158 1.00 54.32 N ATOM 44 CZ ARG A 3 2.129 3.211 -10.311 1.00 34.12 C ATOM 45 NH1 ARG A 3 2.614 2.121 -10.889 1.00 34.43 N ATOM 46 NH2 ARG A 3 1.136 3.876 -10.887 1.00 51.35 N ATOM 0 H ARG A 3 2.589 0.542 -5.432 1.00 62.51 H new ATOM 0 HA ARG A 3 3.764 -1.005 -7.453 1.00 2.43 H new ATOM 0 HB2 ARG A 3 4.718 1.586 -6.169 1.00 2.10 H new ATOM 0 HB3 ARG A 3 5.249 0.966 -7.719 1.00 2.10 H new ATOM 0 HG2 ARG A 3 2.759 1.047 -8.417 1.00 44.33 H new ATOM 0 HG3 ARG A 3 2.503 2.006 -6.973 1.00 44.33 H new ATOM 0 HD2 ARG A 3 4.181 3.657 -7.749 1.00 75.41 H new ATOM 0 HD3 ARG A 3 4.498 2.686 -9.173 1.00 75.41 H new ATOM 0 HE ARG A 3 2.238 4.477 -8.739 1.00 54.32 H new ATOM 0 HH11 ARG A 3 3.377 1.606 -10.448 1.00 34.43 H new ATOM 0 HH12 ARG A 3 2.224 1.797 -11.774 1.00 34.43 H new ATOM 0 HH21 ARG A 3 0.760 4.714 -10.445 1.00 51.35 H new ATOM 0 HH22 ARG A 3 0.749 3.549 -11.772 1.00 51.35 H new ATOM 60 N TYR A 4 5.499 -0.778 -4.668 1.00 22.02 N ATOM 61 CA TYR A 4 6.635 -1.334 -3.942 1.00 62.03 C ATOM 62 C TYR A 4 6.205 -2.519 -3.082 1.00 44.25 C ATOM 63 O TYR A 4 5.061 -2.969 -3.151 1.00 63.41 O ATOM 64 CB TYR A 4 7.282 -0.261 -3.065 1.00 15.31 C ATOM 65 CG TYR A 4 7.487 1.058 -3.775 1.00 2.54 C ATOM 66 CD1 TYR A 4 8.177 1.121 -4.979 1.00 55.25 C ATOM 67 CD2 TYR A 4 6.993 2.242 -3.240 1.00 44.01 C ATOM 68 CE1 TYR A 4 8.368 2.324 -5.631 1.00 54.33 C ATOM 69 CE2 TYR A 4 7.178 3.449 -3.886 1.00 5.24 C ATOM 70 CZ TYR A 4 7.866 3.485 -5.081 1.00 3.34 C ATOM 71 OH TYR A 4 8.054 4.686 -5.726 1.00 50.00 O ATOM 0 H TYR A 4 4.905 -0.162 -4.113 1.00 22.02 H new ATOM 0 HA TYR A 4 7.364 -1.684 -4.673 1.00 62.03 H new ATOM 0 HB2 TYR A 4 6.659 -0.098 -2.186 1.00 15.31 H new ATOM 0 HB3 TYR A 4 8.245 -0.626 -2.710 1.00 15.31 H new ATOM 0 HD1 TYR A 4 8.571 0.214 -5.413 1.00 55.25 H new ATOM 0 HD2 TYR A 4 6.456 2.218 -2.304 1.00 44.01 H new ATOM 0 HE1 TYR A 4 8.907 2.355 -6.566 1.00 54.33 H new ATOM 0 HE2 TYR A 4 6.786 4.360 -3.458 1.00 5.24 H new ATOM 0 HH TYR A 4 7.638 5.405 -5.206 1.00 50.00 H new ATOM 81 N THR A 5 7.132 -3.020 -2.271 1.00 52.40 N ATOM 82 CA THR A 5 6.851 -4.152 -1.397 1.00 42.14 C ATOM 83 C THR A 5 5.803 -3.792 -0.351 1.00 32.31 C ATOM 84 O THR A 5 5.474 -2.621 -0.163 1.00 54.24 O ATOM 85 CB THR A 5 8.126 -4.640 -0.684 1.00 30.23 C ATOM 86 OG1 THR A 5 7.862 -5.868 0.005 1.00 1.51 O ATOM 87 CG2 THR A 5 8.627 -3.597 0.303 1.00 43.40 C ATOM 0 H THR A 5 8.084 -2.659 -2.202 1.00 52.40 H new ATOM 0 HA THR A 5 6.468 -4.953 -2.029 1.00 42.14 H new ATOM 0 HB THR A 5 8.897 -4.804 -1.437 1.00 30.23 H new ATOM 0 HG1 THR A 5 8.678 -6.173 0.454 1.00 1.51 H new ATOM 0 HG21 THR A 5 9.528 -3.964 0.794 1.00 43.40 H new ATOM 0 HG22 THR A 5 8.854 -2.673 -0.228 1.00 43.40 H new ATOM 0 HG23 THR A 5 7.858 -3.405 1.052 1.00 43.40 H new ATOM 95 N LYS A 6 5.281 -4.807 0.330 1.00 71.00 N ATOM 96 CA LYS A 6 4.270 -4.599 1.360 1.00 4.42 C ATOM 97 C LYS A 6 4.812 -3.722 2.485 1.00 65.03 C ATOM 98 O LYS A 6 4.072 -2.954 3.099 1.00 0.12 O ATOM 99 CB LYS A 6 3.805 -5.942 1.926 1.00 74.11 C ATOM 100 CG LYS A 6 3.319 -6.913 0.864 1.00 34.52 C ATOM 101 CD LYS A 6 1.913 -6.573 0.398 1.00 43.54 C ATOM 102 CE LYS A 6 1.936 -5.656 -0.816 1.00 71.00 C ATOM 103 NZ LYS A 6 1.871 -6.422 -2.091 1.00 74.51 N ATOM 0 H LYS A 6 5.542 -5.783 0.187 1.00 71.00 H new ATOM 0 HA LYS A 6 3.421 -4.091 0.903 1.00 4.42 H new ATOM 0 HB2 LYS A 6 4.627 -6.400 2.476 1.00 74.11 H new ATOM 0 HB3 LYS A 6 3.002 -5.767 2.641 1.00 74.11 H new ATOM 0 HG2 LYS A 6 4.000 -6.893 0.013 1.00 34.52 H new ATOM 0 HG3 LYS A 6 3.336 -7.927 1.262 1.00 34.52 H new ATOM 0 HD2 LYS A 6 1.378 -7.490 0.153 1.00 43.54 H new ATOM 0 HD3 LYS A 6 1.366 -6.092 1.209 1.00 43.54 H new ATOM 0 HE2 LYS A 6 1.095 -4.964 -0.765 1.00 71.00 H new ATOM 0 HE3 LYS A 6 2.845 -5.055 -0.800 1.00 71.00 H new ATOM 0 HZ1 LYS A 6 1.889 -5.761 -2.894 1.00 74.51 H new ATOM 0 HZ2 LYS A 6 2.687 -7.064 -2.152 1.00 74.51 H new ATOM 0 HZ3 LYS A 6 0.992 -6.976 -2.118 1.00 74.51 H new ATOM 117 N LYS A 7 6.109 -3.841 2.748 1.00 3.43 N ATOM 118 CA LYS A 7 6.752 -3.057 3.797 1.00 62.42 C ATOM 119 C LYS A 7 7.340 -1.769 3.231 1.00 55.45 C ATOM 120 O LYS A 7 7.155 -1.454 2.055 1.00 74.33 O ATOM 121 CB LYS A 7 7.853 -3.878 4.473 1.00 71.13 C ATOM 122 CG LYS A 7 7.350 -5.162 5.110 1.00 12.45 C ATOM 123 CD LYS A 7 6.646 -4.890 6.430 1.00 62.34 C ATOM 124 CE LYS A 7 7.632 -4.838 7.587 1.00 70.13 C ATOM 125 NZ LYS A 7 8.178 -6.185 7.911 1.00 4.10 N ATOM 0 H LYS A 7 6.736 -4.473 2.249 1.00 3.43 H new ATOM 0 HA LYS A 7 5.995 -2.796 4.536 1.00 62.42 H new ATOM 0 HB2 LYS A 7 8.617 -4.123 3.735 1.00 71.13 H new ATOM 0 HB3 LYS A 7 8.333 -3.267 5.237 1.00 71.13 H new ATOM 0 HG2 LYS A 7 6.664 -5.664 4.427 1.00 12.45 H new ATOM 0 HG3 LYS A 7 8.188 -5.840 5.276 1.00 12.45 H new ATOM 0 HD2 LYS A 7 6.106 -3.945 6.368 1.00 62.34 H new ATOM 0 HD3 LYS A 7 5.906 -5.668 6.616 1.00 62.34 H new ATOM 0 HE2 LYS A 7 8.452 -4.165 7.336 1.00 70.13 H new ATOM 0 HE3 LYS A 7 7.138 -4.425 8.467 1.00 70.13 H new ATOM 0 HZ1 LYS A 7 8.577 -6.176 8.871 1.00 4.10 H new ATOM 0 HZ2 LYS A 7 7.415 -6.890 7.860 1.00 4.10 H new ATOM 0 HZ3 LYS A 7 8.923 -6.431 7.229 1.00 4.10 H new ATOM 139 N VAL A 8 8.049 -1.026 4.074 1.00 25.33 N ATOM 140 CA VAL A 8 8.666 0.227 3.657 1.00 3.20 C ATOM 141 C VAL A 8 9.507 0.034 2.400 1.00 54.33 C ATOM 142 O VAL A 8 10.300 -0.901 2.291 1.00 42.33 O ATOM 143 CB VAL A 8 9.555 0.813 4.770 1.00 10.32 C ATOM 144 CG1 VAL A 8 10.634 -0.181 5.171 1.00 1.22 C ATOM 145 CG2 VAL A 8 10.171 2.130 4.322 1.00 63.34 C ATOM 0 H VAL A 8 8.211 -1.270 5.051 1.00 25.33 H new ATOM 0 HA VAL A 8 7.855 0.924 3.445 1.00 3.20 H new ATOM 0 HB VAL A 8 8.932 1.008 5.643 1.00 10.32 H new ATOM 0 HG11 VAL A 8 11.252 0.251 5.958 1.00 1.22 H new ATOM 0 HG12 VAL A 8 10.168 -1.096 5.536 1.00 1.22 H new ATOM 0 HG13 VAL A 8 11.256 -0.411 4.306 1.00 1.22 H new ATOM 0 HG21 VAL A 8 10.796 2.530 5.121 1.00 63.34 H new ATOM 0 HG22 VAL A 8 10.780 1.963 3.434 1.00 63.34 H new ATOM 0 HG23 VAL A 8 9.379 2.842 4.090 1.00 63.34 H new ATOM 155 N PRO A 9 9.330 0.939 1.426 1.00 44.53 N ATOM 156 CA PRO A 9 10.065 0.891 0.158 1.00 54.12 C ATOM 157 C PRO A 9 11.543 1.221 0.331 1.00 22.02 C ATOM 158 O PRO A 9 11.907 2.372 0.573 1.00 71.44 O ATOM 159 CB PRO A 9 9.374 1.960 -0.693 1.00 4.42 C ATOM 160 CG PRO A 9 8.788 2.910 0.294 1.00 24.25 C ATOM 161 CD PRO A 9 8.401 2.080 1.487 1.00 2.23 C ATOM 0 HA PRO A 9 10.047 -0.104 -0.286 1.00 54.12 H new ATOM 0 HB2 PRO A 9 10.083 2.461 -1.352 1.00 4.42 H new ATOM 0 HB3 PRO A 9 8.603 1.523 -1.328 1.00 4.42 H new ATOM 0 HG2 PRO A 9 9.509 3.679 0.571 1.00 24.25 H new ATOM 0 HG3 PRO A 9 7.921 3.421 -0.124 1.00 24.25 H new ATOM 0 HD2 PRO A 9 8.511 2.638 2.417 1.00 2.23 H new ATOM 0 HD3 PRO A 9 7.362 1.755 1.431 1.00 2.23 H new ATOM 169 N GLN A 10 12.390 0.204 0.206 1.00 2.41 N ATOM 170 CA GLN A 10 13.830 0.388 0.350 1.00 74.15 C ATOM 171 C GLN A 10 14.561 -0.031 -0.921 1.00 61.33 C ATOM 172 O GLN A 10 13.937 -0.406 -1.914 1.00 63.32 O ATOM 173 CB GLN A 10 14.351 -0.416 1.541 1.00 23.54 C ATOM 174 CG GLN A 10 14.081 -1.909 1.433 1.00 3.55 C ATOM 175 CD GLN A 10 15.122 -2.744 2.153 1.00 12.54 C ATOM 176 OE1 GLN A 10 16.282 -2.799 1.744 1.00 72.00 O ATOM 177 NE2 GLN A 10 14.712 -3.399 3.233 1.00 12.11 N ATOM 0 H GLN A 10 12.105 -0.755 0.006 1.00 2.41 H new ATOM 0 HA GLN A 10 14.021 1.447 0.525 1.00 74.15 H new ATOM 0 HB2 GLN A 10 15.425 -0.255 1.635 1.00 23.54 H new ATOM 0 HB3 GLN A 10 13.891 -0.037 2.454 1.00 23.54 H new ATOM 0 HG2 GLN A 10 13.096 -2.127 1.847 1.00 3.55 H new ATOM 0 HG3 GLN A 10 14.056 -2.195 0.381 1.00 3.55 H new ATOM 0 HE21 GLN A 10 13.741 -3.325 3.536 1.00 12.11 H new ATOM 0 HE22 GLN A 10 15.368 -3.976 3.759 1.00 12.11 H new ATOM 186 N VAL A 11 15.888 0.035 -0.884 1.00 2.14 N ATOM 187 CA VAL A 11 16.705 -0.338 -2.032 1.00 63.30 C ATOM 188 C VAL A 11 16.330 -1.724 -2.546 1.00 51.54 C ATOM 189 O VAL A 11 16.456 -2.010 -3.737 1.00 23.22 O ATOM 190 CB VAL A 11 18.205 -0.321 -1.683 1.00 23.51 C ATOM 191 CG1 VAL A 11 18.501 -1.292 -0.550 1.00 70.50 C ATOM 192 CG2 VAL A 11 19.041 -0.651 -2.910 1.00 44.13 C ATOM 0 H VAL A 11 16.420 0.344 -0.070 1.00 2.14 H new ATOM 0 HA VAL A 11 16.512 0.400 -2.811 1.00 63.30 H new ATOM 0 HB VAL A 11 18.471 0.682 -1.349 1.00 23.51 H new ATOM 0 HG11 VAL A 11 19.566 -1.266 -0.317 1.00 70.50 H new ATOM 0 HG12 VAL A 11 17.930 -1.006 0.333 1.00 70.50 H new ATOM 0 HG13 VAL A 11 18.220 -2.301 -0.853 1.00 70.50 H new ATOM 0 HG21 VAL A 11 20.098 -0.634 -2.645 1.00 44.13 H new ATOM 0 HG22 VAL A 11 18.774 -1.642 -3.276 1.00 44.13 H new ATOM 0 HG23 VAL A 11 18.851 0.087 -3.689 1.00 44.13 H new ATOM 202 N SER A 12 15.867 -2.580 -1.641 1.00 3.40 N ATOM 203 CA SER A 12 15.476 -3.937 -2.002 1.00 61.13 C ATOM 204 C SER A 12 13.961 -4.045 -2.150 1.00 44.10 C ATOM 205 O SER A 12 13.223 -3.974 -1.167 1.00 54.02 O ATOM 206 CB SER A 12 15.969 -4.930 -0.948 1.00 70.21 C ATOM 207 OG SER A 12 15.519 -6.243 -1.235 1.00 24.24 O ATOM 0 H SER A 12 15.754 -2.358 -0.652 1.00 3.40 H new ATOM 0 HA SER A 12 15.935 -4.178 -2.961 1.00 61.13 H new ATOM 0 HB2 SER A 12 17.058 -4.915 -0.911 1.00 70.21 H new ATOM 0 HB3 SER A 12 15.613 -4.627 0.037 1.00 70.21 H new ATOM 0 HG SER A 12 15.848 -6.859 -0.548 1.00 24.24 H new ATOM 213 N THR A 13 13.504 -4.217 -3.387 1.00 3.24 N ATOM 214 CA THR A 13 12.079 -4.333 -3.665 1.00 74.22 C ATOM 215 C THR A 13 11.817 -5.340 -4.780 1.00 14.42 C ATOM 216 O THR A 13 12.698 -5.664 -5.576 1.00 20.34 O ATOM 217 CB THR A 13 11.471 -2.975 -4.062 1.00 50.43 C ATOM 218 OG1 THR A 13 12.446 -2.185 -4.753 1.00 75.44 O ATOM 219 CG2 THR A 13 10.979 -2.222 -2.835 1.00 24.20 C ATOM 0 H THR A 13 14.101 -4.279 -4.212 1.00 3.24 H new ATOM 0 HA THR A 13 11.605 -4.680 -2.747 1.00 74.22 H new ATOM 0 HB THR A 13 10.622 -3.161 -4.719 1.00 50.43 H new ATOM 0 HG1 THR A 13 12.051 -1.324 -5.004 1.00 75.44 H new ATOM 0 HG21 THR A 13 10.554 -1.266 -3.141 1.00 24.20 H new ATOM 0 HG22 THR A 13 10.216 -2.812 -2.327 1.00 24.20 H new ATOM 0 HG23 THR A 13 11.814 -2.047 -2.156 1.00 24.20 H new ATOM 227 N PRO A 14 10.576 -5.846 -4.841 1.00 40.14 N ATOM 228 CA PRO A 14 10.169 -6.822 -5.856 1.00 61.32 C ATOM 229 C PRO A 14 10.094 -6.211 -7.251 1.00 65.54 C ATOM 230 O PRO A 14 9.836 -5.017 -7.405 1.00 74.32 O ATOM 231 CB PRO A 14 8.779 -7.261 -5.389 1.00 53.44 C ATOM 232 CG PRO A 14 8.270 -6.114 -4.586 1.00 52.32 C ATOM 233 CD PRO A 14 9.475 -5.504 -3.925 1.00 40.13 C ATOM 0 HA PRO A 14 10.883 -7.641 -5.943 1.00 61.32 H new ATOM 0 HB2 PRO A 14 8.126 -7.473 -6.235 1.00 53.44 H new ATOM 0 HB3 PRO A 14 8.831 -8.171 -4.791 1.00 53.44 H new ATOM 0 HG2 PRO A 14 7.764 -5.387 -5.221 1.00 52.32 H new ATOM 0 HG3 PRO A 14 7.545 -6.448 -3.844 1.00 52.32 H new ATOM 0 HD2 PRO A 14 9.368 -4.425 -3.811 1.00 40.13 H new ATOM 0 HD3 PRO A 14 9.638 -5.915 -2.929 1.00 40.13 H new ATOM 241 N THR A 15 10.323 -7.038 -8.267 1.00 74.05 N ATOM 242 CA THR A 15 10.282 -6.579 -9.650 1.00 52.01 C ATOM 243 C THR A 15 9.093 -7.178 -10.393 1.00 44.15 C ATOM 244 O THR A 15 9.183 -8.274 -10.949 1.00 4.24 O ATOM 245 CB THR A 15 11.578 -6.941 -10.400 1.00 55.35 C ATOM 246 OG1 THR A 15 12.716 -6.642 -9.585 1.00 12.32 O ATOM 247 CG2 THR A 15 11.673 -6.178 -11.713 1.00 65.12 C ATOM 0 H THR A 15 10.539 -8.029 -8.158 1.00 74.05 H new ATOM 0 HA THR A 15 10.179 -5.494 -9.621 1.00 52.01 H new ATOM 0 HB THR A 15 11.560 -8.009 -10.618 1.00 55.35 H new ATOM 0 HG1 THR A 15 13.535 -6.877 -10.069 1.00 12.32 H new ATOM 0 HG21 THR A 15 12.596 -6.449 -12.226 1.00 65.12 H new ATOM 0 HG22 THR A 15 10.820 -6.431 -12.343 1.00 65.12 H new ATOM 0 HG23 THR A 15 11.671 -5.107 -11.512 1.00 65.12 H new ATOM 255 N LEU A 16 7.980 -6.453 -10.402 1.00 3.15 N ATOM 256 CA LEU A 16 6.773 -6.913 -11.078 1.00 54.34 C ATOM 257 C LEU A 16 6.198 -5.817 -11.971 1.00 20.31 C ATOM 258 O LEU A 16 6.256 -4.635 -11.635 1.00 0.41 O ATOM 259 CB LEU A 16 5.726 -7.353 -10.053 1.00 51.53 C ATOM 260 CG LEU A 16 4.730 -8.413 -10.524 1.00 14.21 C ATOM 261 CD1 LEU A 16 3.896 -7.886 -11.682 1.00 4.32 C ATOM 262 CD2 LEU A 16 5.457 -9.688 -10.925 1.00 44.30 C ATOM 0 H LEU A 16 7.889 -5.544 -9.949 1.00 3.15 H new ATOM 0 HA LEU A 16 7.039 -7.765 -11.704 1.00 54.34 H new ATOM 0 HB2 LEU A 16 6.245 -7.736 -9.174 1.00 51.53 H new ATOM 0 HB3 LEU A 16 5.166 -6.473 -9.734 1.00 51.53 H new ATOM 0 HG LEU A 16 4.059 -8.646 -9.697 1.00 14.21 H new ATOM 0 HD11 LEU A 16 3.193 -8.655 -12.003 1.00 4.32 H new ATOM 0 HD12 LEU A 16 3.345 -7.002 -11.361 1.00 4.32 H new ATOM 0 HD13 LEU A 16 4.551 -7.623 -12.512 1.00 4.32 H new ATOM 0 HD21 LEU A 16 4.732 -10.431 -11.257 1.00 44.30 H new ATOM 0 HD22 LEU A 16 6.152 -9.471 -11.736 1.00 44.30 H new ATOM 0 HD23 LEU A 16 6.009 -10.077 -10.069 1.00 44.30 H new TER 274 LEU A 16