USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= -0.129 (180deg=-0.611) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 49:sc= 0.549 USER MOD Single : A 13 THR OG1 : rot -85:sc= 0.674 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00769 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.435 2.384 -1.281 1.00 12.40 N ATOM 2 CA LEU A 1 1.780 1.860 -1.492 1.00 53.21 C ATOM 3 C LEU A 1 1.738 0.373 -1.829 1.00 51.22 C ATOM 4 O LEU A 1 2.083 -0.471 -1.003 1.00 24.50 O ATOM 5 CB LEU A 1 2.639 2.089 -0.247 1.00 74.41 C ATOM 6 CG LEU A 1 4.149 2.149 -0.476 1.00 23.14 C ATOM 7 CD1 LEU A 1 4.809 3.053 0.554 1.00 23.53 C ATOM 8 CD2 LEU A 1 4.752 0.753 -0.427 1.00 63.42 C ATOM 0 H1 LEU A 1 0.489 3.397 -1.053 1.00 12.40 H new ATOM 0 H2 LEU A 1 -0.128 2.253 -2.145 1.00 12.40 H new ATOM 0 H3 LEU A 1 -0.016 1.876 -0.494 1.00 12.40 H new ATOM 0 HA LEU A 1 2.223 2.392 -2.334 1.00 53.21 H new ATOM 0 HB2 LEU A 1 2.325 3.023 0.220 1.00 74.41 H new ATOM 0 HB3 LEU A 1 2.431 1.291 0.465 1.00 74.41 H new ATOM 0 HG LEU A 1 4.331 2.567 -1.466 1.00 23.14 H new ATOM 0 HD11 LEU A 1 5.884 3.084 0.376 1.00 23.53 H new ATOM 0 HD12 LEU A 1 4.398 4.059 0.471 1.00 23.53 H new ATOM 0 HD13 LEU A 1 4.618 2.665 1.554 1.00 23.53 H new ATOM 0 HD21 LEU A 1 5.828 0.815 -0.592 1.00 63.42 H new ATOM 0 HD22 LEU A 1 4.560 0.308 0.549 1.00 63.42 H new ATOM 0 HD23 LEU A 1 4.301 0.134 -1.203 1.00 63.42 H new ATOM 20 N VAL A 2 1.314 0.060 -3.050 1.00 22.03 N ATOM 21 CA VAL A 2 1.230 -1.325 -3.498 1.00 5.11 C ATOM 22 C VAL A 2 2.302 -1.631 -4.539 1.00 35.44 C ATOM 23 O VAL A 2 2.765 -2.766 -4.652 1.00 33.53 O ATOM 24 CB VAL A 2 -0.154 -1.639 -4.095 1.00 13.14 C ATOM 25 CG1 VAL A 2 -1.247 -1.397 -3.065 1.00 11.14 C ATOM 26 CG2 VAL A 2 -0.396 -0.808 -5.346 1.00 2.24 C ATOM 0 H VAL A 2 1.024 0.747 -3.746 1.00 22.03 H new ATOM 0 HA VAL A 2 1.389 -1.952 -2.621 1.00 5.11 H new ATOM 0 HB VAL A 2 -0.179 -2.692 -4.376 1.00 13.14 H new ATOM 0 HG11 VAL A 2 -2.218 -1.624 -3.505 1.00 11.14 H new ATOM 0 HG12 VAL A 2 -1.081 -2.040 -2.200 1.00 11.14 H new ATOM 0 HG13 VAL A 2 -1.226 -0.354 -2.751 1.00 11.14 H new ATOM 0 HG21 VAL A 2 -1.379 -1.043 -5.754 1.00 2.24 H new ATOM 0 HG22 VAL A 2 -0.352 0.251 -5.093 1.00 2.24 H new ATOM 0 HG23 VAL A 2 0.369 -1.036 -6.088 1.00 2.24 H new ATOM 36 N ARG A 3 2.691 -0.612 -5.297 1.00 3.34 N ATOM 37 CA ARG A 3 3.708 -0.772 -6.329 1.00 71.22 C ATOM 38 C ARG A 3 4.984 -1.372 -5.747 1.00 23.21 C ATOM 39 O ARG A 3 5.735 -2.055 -6.444 1.00 23.24 O ATOM 40 CB ARG A 3 4.018 0.575 -6.984 1.00 15.43 C ATOM 41 CG ARG A 3 4.414 0.465 -8.447 1.00 14.10 C ATOM 42 CD ARG A 3 5.186 1.691 -8.909 1.00 23.31 C ATOM 43 NE ARG A 3 5.376 1.705 -10.357 1.00 34.30 N ATOM 44 CZ ARG A 3 4.397 1.938 -11.224 1.00 14.51 C ATOM 45 NH1 ARG A 3 3.166 2.177 -10.791 1.00 63.01 N ATOM 46 NH2 ARG A 3 4.648 1.935 -12.527 1.00 34.52 N ATOM 0 H ARG A 3 2.317 0.334 -5.216 1.00 3.34 H new ATOM 0 HA ARG A 3 3.318 -1.454 -7.084 1.00 71.22 H new ATOM 0 HB2 ARG A 3 3.143 1.220 -6.901 1.00 15.43 H new ATOM 0 HB3 ARG A 3 4.824 1.060 -6.434 1.00 15.43 H new ATOM 0 HG2 ARG A 3 5.023 -0.427 -8.594 1.00 14.10 H new ATOM 0 HG3 ARG A 3 3.520 0.345 -9.059 1.00 14.10 H new ATOM 0 HD2 ARG A 3 4.652 2.591 -8.605 1.00 23.31 H new ATOM 0 HD3 ARG A 3 6.158 1.715 -8.416 1.00 23.31 H new ATOM 0 HE ARG A 3 6.311 1.526 -10.722 1.00 34.30 H new ATOM 0 HH11 ARG A 3 2.969 2.182 -9.790 1.00 63.01 H new ATOM 0 HH12 ARG A 3 2.416 2.356 -11.459 1.00 63.01 H new ATOM 0 HH21 ARG A 3 5.594 1.754 -12.864 1.00 34.52 H new ATOM 0 HH22 ARG A 3 3.895 2.114 -13.192 1.00 34.52 H new ATOM 60 N TYR A 4 5.223 -1.112 -4.466 1.00 44.25 N ATOM 61 CA TYR A 4 6.410 -1.623 -3.791 1.00 61.32 C ATOM 62 C TYR A 4 6.057 -2.799 -2.886 1.00 23.44 C ATOM 63 O TYR A 4 4.916 -3.260 -2.862 1.00 34.50 O ATOM 64 CB TYR A 4 7.074 -0.515 -2.972 1.00 34.34 C ATOM 65 CG TYR A 4 7.210 0.792 -3.719 1.00 72.00 C ATOM 66 CD1 TYR A 4 7.632 0.817 -5.043 1.00 12.13 C ATOM 67 CD2 TYR A 4 6.918 2.002 -3.102 1.00 35.23 C ATOM 68 CE1 TYR A 4 7.758 2.009 -5.730 1.00 3.15 C ATOM 69 CE2 TYR A 4 7.040 3.198 -3.781 1.00 52.31 C ATOM 70 CZ TYR A 4 7.461 3.197 -5.095 1.00 33.23 C ATOM 71 OH TYR A 4 7.585 4.387 -5.774 1.00 62.35 O ATOM 0 H TYR A 4 4.610 -0.550 -3.875 1.00 44.25 H new ATOM 0 HA TYR A 4 7.109 -1.970 -4.552 1.00 61.32 H new ATOM 0 HB2 TYR A 4 6.493 -0.347 -2.066 1.00 34.34 H new ATOM 0 HB3 TYR A 4 8.063 -0.849 -2.659 1.00 34.34 H new ATOM 0 HD1 TYR A 4 7.865 -0.111 -5.543 1.00 12.13 H new ATOM 0 HD2 TYR A 4 6.590 2.007 -2.073 1.00 35.23 H new ATOM 0 HE1 TYR A 4 8.087 2.011 -6.759 1.00 3.15 H new ATOM 0 HE2 TYR A 4 6.807 4.129 -3.286 1.00 52.31 H new ATOM 0 HH TYR A 4 7.336 5.128 -5.183 1.00 62.35 H new ATOM 81 N THR A 5 7.047 -3.281 -2.140 1.00 33.05 N ATOM 82 CA THR A 5 6.843 -4.403 -1.232 1.00 61.21 C ATOM 83 C THR A 5 5.837 -4.053 -0.142 1.00 75.31 C ATOM 84 O THR A 5 5.651 -2.883 0.194 1.00 75.54 O ATOM 85 CB THR A 5 8.165 -4.840 -0.573 1.00 42.22 C ATOM 86 OG1 THR A 5 7.975 -6.066 0.142 1.00 52.23 O ATOM 87 CG2 THR A 5 8.676 -3.767 0.377 1.00 64.13 C ATOM 0 H THR A 5 7.998 -2.912 -2.147 1.00 33.05 H new ATOM 0 HA THR A 5 6.454 -5.227 -1.831 1.00 61.21 H new ATOM 0 HB THR A 5 8.905 -4.990 -1.359 1.00 42.22 H new ATOM 0 HG1 THR A 5 8.821 -6.337 0.556 1.00 52.23 H new ATOM 0 HG21 THR A 5 9.610 -4.098 0.831 1.00 64.13 H new ATOM 0 HG22 THR A 5 8.848 -2.843 -0.176 1.00 64.13 H new ATOM 0 HG23 THR A 5 7.936 -3.590 1.158 1.00 64.13 H new ATOM 95 N LYS A 6 5.189 -5.075 0.408 1.00 11.55 N ATOM 96 CA LYS A 6 4.202 -4.876 1.463 1.00 73.00 C ATOM 97 C LYS A 6 4.779 -4.037 2.598 1.00 5.13 C ATOM 98 O LYS A 6 4.055 -3.310 3.278 1.00 33.01 O ATOM 99 CB LYS A 6 3.725 -6.226 2.004 1.00 54.30 C ATOM 100 CG LYS A 6 3.111 -7.124 0.943 1.00 1.55 C ATOM 101 CD LYS A 6 1.812 -6.546 0.408 1.00 74.32 C ATOM 102 CE LYS A 6 0.704 -6.608 1.448 1.00 74.30 C ATOM 103 NZ LYS A 6 0.446 -8.003 1.901 1.00 75.21 N ATOM 0 H LYS A 6 5.330 -6.049 0.141 1.00 11.55 H new ATOM 0 HA LYS A 6 3.353 -4.342 1.036 1.00 73.00 H new ATOM 0 HB2 LYS A 6 4.568 -6.743 2.462 1.00 54.30 H new ATOM 0 HB3 LYS A 6 2.991 -6.054 2.791 1.00 54.30 H new ATOM 0 HG2 LYS A 6 3.817 -7.255 0.123 1.00 1.55 H new ATOM 0 HG3 LYS A 6 2.925 -8.112 1.364 1.00 1.55 H new ATOM 0 HD2 LYS A 6 1.971 -5.511 0.105 1.00 74.32 H new ATOM 0 HD3 LYS A 6 1.508 -7.096 -0.483 1.00 74.32 H new ATOM 0 HE2 LYS A 6 0.976 -5.992 2.305 1.00 74.30 H new ATOM 0 HE3 LYS A 6 -0.210 -6.187 1.030 1.00 74.30 H new ATOM 0 HZ1 LYS A 6 -0.500 -8.060 2.329 1.00 75.21 H new ATOM 0 HZ2 LYS A 6 0.497 -8.648 1.086 1.00 75.21 H new ATOM 0 HZ3 LYS A 6 1.161 -8.277 2.605 1.00 75.21 H new ATOM 117 N LYS A 7 6.089 -4.141 2.798 1.00 40.05 N ATOM 118 CA LYS A 7 6.766 -3.390 3.848 1.00 14.03 C ATOM 119 C LYS A 7 7.378 -2.108 3.293 1.00 62.21 C ATOM 120 O LYS A 7 7.155 -1.752 2.136 1.00 73.22 O ATOM 121 CB LYS A 7 7.854 -4.248 4.497 1.00 32.33 C ATOM 122 CG LYS A 7 7.337 -5.560 5.063 1.00 63.03 C ATOM 123 CD LYS A 7 7.038 -5.448 6.548 1.00 3.42 C ATOM 124 CE LYS A 7 5.806 -4.594 6.806 1.00 40.03 C ATOM 125 NZ LYS A 7 5.268 -4.797 8.179 1.00 11.23 N ATOM 0 H LYS A 7 6.703 -4.739 2.245 1.00 40.05 H new ATOM 0 HA LYS A 7 6.026 -3.121 4.602 1.00 14.03 H new ATOM 0 HB2 LYS A 7 8.627 -4.460 3.758 1.00 32.33 H new ATOM 0 HB3 LYS A 7 8.326 -3.678 5.297 1.00 32.33 H new ATOM 0 HG2 LYS A 7 6.433 -5.856 4.530 1.00 63.03 H new ATOM 0 HG3 LYS A 7 8.075 -6.345 4.898 1.00 63.03 H new ATOM 0 HD2 LYS A 7 6.886 -6.443 6.966 1.00 3.42 H new ATOM 0 HD3 LYS A 7 7.896 -5.015 7.061 1.00 3.42 H new ATOM 0 HE2 LYS A 7 6.057 -3.543 6.666 1.00 40.03 H new ATOM 0 HE3 LYS A 7 5.036 -4.838 6.074 1.00 40.03 H new ATOM 0 HZ1 LYS A 7 4.429 -4.198 8.315 1.00 11.23 H new ATOM 0 HZ2 LYS A 7 5.004 -5.795 8.304 1.00 11.23 H new ATOM 0 HZ3 LYS A 7 5.994 -4.540 8.878 1.00 11.23 H new ATOM 139 N VAL A 8 8.153 -1.419 4.125 1.00 61.24 N ATOM 140 CA VAL A 8 8.800 -0.178 3.716 1.00 62.35 C ATOM 141 C VAL A 8 9.574 -0.365 2.415 1.00 3.14 C ATOM 142 O VAL A 8 10.324 -1.326 2.243 1.00 43.11 O ATOM 143 CB VAL A 8 9.761 0.338 4.803 1.00 41.43 C ATOM 144 CG1 VAL A 8 10.817 -0.708 5.123 1.00 25.01 C ATOM 145 CG2 VAL A 8 10.408 1.644 4.365 1.00 73.11 C ATOM 0 H VAL A 8 8.348 -1.699 5.086 1.00 61.24 H new ATOM 0 HA VAL A 8 8.009 0.556 3.563 1.00 62.35 H new ATOM 0 HB VAL A 8 9.187 0.529 5.710 1.00 41.43 H new ATOM 0 HG11 VAL A 8 11.487 -0.325 5.893 1.00 25.01 H new ATOM 0 HG12 VAL A 8 10.333 -1.616 5.482 1.00 25.01 H new ATOM 0 HG13 VAL A 8 11.390 -0.934 4.224 1.00 25.01 H new ATOM 0 HG21 VAL A 8 11.084 1.995 5.145 1.00 73.11 H new ATOM 0 HG22 VAL A 8 10.969 1.481 3.445 1.00 73.11 H new ATOM 0 HG23 VAL A 8 9.635 2.393 4.191 1.00 73.11 H new ATOM 155 N PRO A 9 9.390 0.576 1.477 1.00 22.31 N ATOM 156 CA PRO A 9 10.064 0.538 0.176 1.00 73.14 C ATOM 157 C PRO A 9 11.561 0.805 0.289 1.00 14.25 C ATOM 158 O PRO A 9 11.977 1.832 0.825 1.00 63.01 O ATOM 159 CB PRO A 9 9.379 1.658 -0.611 1.00 12.41 C ATOM 160 CG PRO A 9 8.876 2.599 0.429 1.00 4.04 C ATOM 161 CD PRO A 9 8.511 1.749 1.615 1.00 70.13 C ATOM 0 HA PRO A 9 9.986 -0.442 -0.294 1.00 73.14 H new ATOM 0 HB2 PRO A 9 10.078 2.151 -1.287 1.00 12.41 H new ATOM 0 HB3 PRO A 9 8.564 1.271 -1.222 1.00 12.41 H new ATOM 0 HG2 PRO A 9 9.638 3.332 0.694 1.00 4.04 H new ATOM 0 HG3 PRO A 9 8.011 3.155 0.067 1.00 4.04 H new ATOM 0 HD2 PRO A 9 8.685 2.274 2.554 1.00 70.13 H new ATOM 0 HD3 PRO A 9 7.458 1.467 1.598 1.00 70.13 H new ATOM 169 N GLN A 10 12.363 -0.125 -0.218 1.00 4.34 N ATOM 170 CA GLN A 10 13.814 0.012 -0.172 1.00 24.22 C ATOM 171 C GLN A 10 14.439 -0.361 -1.513 1.00 12.35 C ATOM 172 O GLN A 10 13.742 -0.769 -2.442 1.00 11.33 O ATOM 173 CB GLN A 10 14.396 -0.867 0.937 1.00 72.32 C ATOM 174 CG GLN A 10 15.620 -0.268 1.609 1.00 3.13 C ATOM 175 CD GLN A 10 15.766 -0.706 3.053 1.00 1.13 C ATOM 176 OE1 GLN A 10 15.260 -0.053 3.966 1.00 35.33 O ATOM 177 NE2 GLN A 10 16.461 -1.817 3.268 1.00 42.11 N ATOM 0 H GLN A 10 12.033 -0.981 -0.665 1.00 4.34 H new ATOM 0 HA GLN A 10 14.048 1.055 0.040 1.00 24.22 H new ATOM 0 HB2 GLN A 10 13.628 -1.043 1.690 1.00 72.32 H new ATOM 0 HB3 GLN A 10 14.660 -1.838 0.518 1.00 72.32 H new ATOM 0 HG2 GLN A 10 16.512 -0.557 1.054 1.00 3.13 H new ATOM 0 HG3 GLN A 10 15.557 0.819 1.568 1.00 3.13 H new ATOM 0 HE21 GLN A 10 16.863 -2.327 2.482 1.00 42.11 H new ATOM 0 HE22 GLN A 10 16.593 -2.160 4.219 1.00 42.11 H new ATOM 186 N VAL A 11 15.757 -0.217 -1.606 1.00 60.21 N ATOM 187 CA VAL A 11 16.476 -0.539 -2.833 1.00 31.30 C ATOM 188 C VAL A 11 16.157 -1.955 -3.301 1.00 42.32 C ATOM 189 O VAL A 11 16.177 -2.243 -4.498 1.00 12.02 O ATOM 190 CB VAL A 11 17.998 -0.404 -2.644 1.00 4.45 C ATOM 191 CG1 VAL A 11 18.488 -1.352 -1.560 1.00 4.33 C ATOM 192 CG2 VAL A 11 18.723 -0.661 -3.956 1.00 2.10 C ATOM 0 H VAL A 11 16.348 0.120 -0.847 1.00 60.21 H new ATOM 0 HA VAL A 11 16.147 0.174 -3.589 1.00 31.30 H new ATOM 0 HB VAL A 11 18.218 0.616 -2.328 1.00 4.45 H new ATOM 0 HG11 VAL A 11 19.566 -1.242 -1.441 1.00 4.33 H new ATOM 0 HG12 VAL A 11 17.993 -1.115 -0.618 1.00 4.33 H new ATOM 0 HG13 VAL A 11 18.257 -2.379 -1.843 1.00 4.33 H new ATOM 0 HG21 VAL A 11 19.798 -0.561 -3.803 1.00 2.10 H new ATOM 0 HG22 VAL A 11 18.498 -1.669 -4.305 1.00 2.10 H new ATOM 0 HG23 VAL A 11 18.394 0.063 -4.702 1.00 2.10 H new ATOM 202 N SER A 12 15.863 -2.835 -2.350 1.00 2.15 N ATOM 203 CA SER A 12 15.543 -4.222 -2.664 1.00 21.31 C ATOM 204 C SER A 12 14.034 -4.446 -2.660 1.00 10.00 C ATOM 205 O SER A 12 13.487 -5.059 -1.742 1.00 50.24 O ATOM 206 CB SER A 12 16.212 -5.162 -1.659 1.00 61.53 C ATOM 207 OG SER A 12 15.795 -4.875 -0.336 1.00 35.41 O ATOM 0 H SER A 12 15.840 -2.612 -1.355 1.00 2.15 H new ATOM 0 HA SER A 12 15.922 -4.439 -3.662 1.00 21.31 H new ATOM 0 HB2 SER A 12 15.967 -6.195 -1.905 1.00 61.53 H new ATOM 0 HB3 SER A 12 17.295 -5.065 -1.731 1.00 61.53 H new ATOM 0 HG SER A 12 14.818 -4.808 -0.308 1.00 35.41 H new ATOM 213 N THR A 13 13.365 -3.944 -3.693 1.00 71.14 N ATOM 214 CA THR A 13 11.919 -4.087 -3.810 1.00 42.01 C ATOM 215 C THR A 13 11.547 -4.960 -5.003 1.00 44.55 C ATOM 216 O THR A 13 12.331 -5.146 -5.935 1.00 12.02 O ATOM 217 CB THR A 13 11.229 -2.717 -3.955 1.00 62.51 C ATOM 218 OG1 THR A 13 12.101 -1.798 -4.621 1.00 44.40 O ATOM 219 CG2 THR A 13 10.840 -2.161 -2.594 1.00 3.41 C ATOM 0 H THR A 13 13.802 -3.434 -4.461 1.00 71.14 H new ATOM 0 HA THR A 13 11.573 -4.564 -2.893 1.00 42.01 H new ATOM 0 HB THR A 13 10.324 -2.851 -4.547 1.00 62.51 H new ATOM 0 HG1 THR A 13 12.705 -1.387 -3.967 1.00 44.40 H new ATOM 0 HG21 THR A 13 10.355 -1.193 -2.721 1.00 3.41 H new ATOM 0 HG22 THR A 13 10.153 -2.850 -2.102 1.00 3.41 H new ATOM 0 HG23 THR A 13 11.733 -2.041 -1.981 1.00 3.41 H new ATOM 227 N PRO A 14 10.323 -5.508 -4.978 1.00 45.43 N ATOM 228 CA PRO A 14 9.820 -6.369 -6.052 1.00 54.12 C ATOM 229 C PRO A 14 9.554 -5.595 -7.339 1.00 72.52 C ATOM 230 O PRO A 14 8.683 -4.726 -7.385 1.00 42.32 O ATOM 231 CB PRO A 14 8.511 -6.921 -5.480 1.00 44.30 C ATOM 232 CG PRO A 14 8.076 -5.904 -4.482 1.00 53.12 C ATOM 233 CD PRO A 14 9.337 -5.328 -3.900 1.00 31.21 C ATOM 0 HA PRO A 14 10.540 -7.140 -6.327 1.00 54.12 H new ATOM 0 HB2 PRO A 14 7.763 -7.055 -6.261 1.00 44.30 H new ATOM 0 HB3 PRO A 14 8.662 -7.894 -5.013 1.00 44.30 H new ATOM 0 HG2 PRO A 14 7.474 -5.127 -4.954 1.00 53.12 H new ATOM 0 HG3 PRO A 14 7.460 -6.358 -3.706 1.00 53.12 H new ATOM 0 HD2 PRO A 14 9.215 -4.277 -3.638 1.00 31.21 H new ATOM 0 HD3 PRO A 14 9.635 -5.850 -2.991 1.00 31.21 H new ATOM 241 N THR A 15 10.309 -5.918 -8.385 1.00 2.33 N ATOM 242 CA THR A 15 10.156 -5.253 -9.672 1.00 54.25 C ATOM 243 C THR A 15 9.510 -6.179 -10.696 1.00 74.31 C ATOM 244 O THR A 15 10.164 -7.067 -11.246 1.00 12.35 O ATOM 245 CB THR A 15 11.511 -4.768 -10.220 1.00 4.35 C ATOM 246 OG1 THR A 15 12.560 -5.631 -9.765 1.00 40.43 O ATOM 247 CG2 THR A 15 11.795 -3.340 -9.776 1.00 75.30 C ATOM 0 H THR A 15 11.033 -6.637 -8.365 1.00 2.33 H new ATOM 0 HA THR A 15 9.510 -4.391 -9.506 1.00 54.25 H new ATOM 0 HB THR A 15 11.467 -4.791 -11.309 1.00 4.35 H new ATOM 0 HG1 THR A 15 13.418 -5.317 -10.119 1.00 40.43 H new ATOM 0 HG21 THR A 15 12.757 -3.019 -10.175 1.00 75.30 H new ATOM 0 HG22 THR A 15 11.010 -2.681 -10.147 1.00 75.30 H new ATOM 0 HG23 THR A 15 11.821 -3.296 -8.687 1.00 75.30 H new ATOM 255 N LEU A 16 8.223 -5.968 -10.949 1.00 72.12 N ATOM 256 CA LEU A 16 7.488 -6.785 -11.909 1.00 14.32 C ATOM 257 C LEU A 16 7.301 -6.041 -13.227 1.00 44.52 C ATOM 258 O LEU A 16 7.156 -4.818 -13.247 1.00 23.42 O ATOM 259 CB LEU A 16 6.125 -7.178 -11.335 1.00 62.22 C ATOM 260 CG LEU A 16 5.548 -8.506 -11.827 1.00 24.33 C ATOM 261 CD1 LEU A 16 4.560 -9.066 -10.815 1.00 52.35 C ATOM 262 CD2 LEU A 16 4.883 -8.329 -13.184 1.00 23.31 C ATOM 0 H LEU A 16 7.667 -5.238 -10.503 1.00 72.12 H new ATOM 0 HA LEU A 16 8.069 -7.687 -12.101 1.00 14.32 H new ATOM 0 HB2 LEU A 16 6.209 -7.221 -10.249 1.00 62.22 H new ATOM 0 HB3 LEU A 16 5.413 -6.387 -11.568 1.00 62.22 H new ATOM 0 HG LEU A 16 6.366 -9.217 -11.937 1.00 24.33 H new ATOM 0 HD11 LEU A 16 4.160 -10.011 -11.182 1.00 52.35 H new ATOM 0 HD12 LEU A 16 5.067 -9.231 -9.864 1.00 52.35 H new ATOM 0 HD13 LEU A 16 3.744 -8.357 -10.672 1.00 52.35 H new ATOM 0 HD21 LEU A 16 4.478 -9.284 -13.518 1.00 23.31 H new ATOM 0 HD22 LEU A 16 4.075 -7.602 -13.101 1.00 23.31 H new ATOM 0 HD23 LEU A 16 5.618 -7.974 -13.906 1.00 23.31 H new TER 274 LEU A 16