USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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 70:sc= -4.63! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.47) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.382 USER MOD Single : A 15 THR OG1 : rot -34:sc= 0.597 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.894 2.677 1.182 1.00 65.01 N ATOM 2 CA LEU A 1 3.076 2.607 -0.264 1.00 22.02 C ATOM 3 C LEU A 1 1.937 1.833 -0.919 1.00 55.51 C ATOM 4 O LEU A 1 1.060 2.419 -1.556 1.00 23.23 O ATOM 5 CB LEU A 1 4.415 1.946 -0.598 1.00 13.00 C ATOM 6 CG LEU A 1 4.695 1.711 -2.083 1.00 2.43 C ATOM 7 CD1 LEU A 1 5.541 2.840 -2.651 1.00 4.11 C ATOM 8 CD2 LEU A 1 5.383 0.370 -2.290 1.00 5.11 C ATOM 0 H1 LEU A 1 3.681 3.208 1.606 1.00 65.01 H new ATOM 0 H2 LEU A 1 1.997 3.158 1.396 1.00 65.01 H new ATOM 0 H3 LEU A 1 2.874 1.715 1.576 1.00 65.01 H new ATOM 0 HA LEU A 1 3.072 3.624 -0.656 1.00 22.02 H new ATOM 0 HB2 LEU A 1 5.215 2.565 -0.191 1.00 13.00 H new ATOM 0 HB3 LEU A 1 4.462 0.986 -0.083 1.00 13.00 H new ATOM 0 HG LEU A 1 3.744 1.694 -2.615 1.00 2.43 H new ATOM 0 HD11 LEU A 1 5.730 2.656 -3.709 1.00 4.11 H new ATOM 0 HD12 LEU A 1 5.011 3.785 -2.536 1.00 4.11 H new ATOM 0 HD13 LEU A 1 6.489 2.889 -2.116 1.00 4.11 H new ATOM 0 HD21 LEU A 1 5.575 0.219 -3.352 1.00 5.11 H new ATOM 0 HD22 LEU A 1 6.327 0.358 -1.746 1.00 5.11 H new ATOM 0 HD23 LEU A 1 4.741 -0.429 -1.920 1.00 5.11 H new ATOM 20 N VAL A 2 1.953 0.514 -0.757 1.00 4.20 N ATOM 21 CA VAL A 2 0.920 -0.340 -1.330 1.00 13.32 C ATOM 22 C VAL A 2 0.757 -0.080 -2.823 1.00 44.22 C ATOM 23 O VAL A 2 -0.296 0.369 -3.274 1.00 54.35 O ATOM 24 CB VAL A 2 -0.436 -0.124 -0.632 1.00 34.51 C ATOM 25 CG1 VAL A 2 -1.448 -1.160 -1.099 1.00 40.25 C ATOM 26 CG2 VAL A 2 -0.271 -0.173 0.879 1.00 30.35 C ATOM 0 H VAL A 2 2.671 0.013 -0.233 1.00 4.20 H new ATOM 0 HA VAL A 2 1.240 -1.371 -1.177 1.00 13.32 H new ATOM 0 HB VAL A 2 -0.811 0.863 -0.902 1.00 34.51 H new ATOM 0 HG11 VAL A 2 -2.400 -0.992 -0.595 1.00 40.25 H new ATOM 0 HG12 VAL A 2 -1.587 -1.073 -2.177 1.00 40.25 H new ATOM 0 HG13 VAL A 2 -1.083 -2.159 -0.860 1.00 40.25 H new ATOM 0 HG21 VAL A 2 -1.239 -0.018 1.356 1.00 30.35 H new ATOM 0 HG22 VAL A 2 0.126 -1.145 1.170 1.00 30.35 H new ATOM 0 HG23 VAL A 2 0.418 0.610 1.195 1.00 30.35 H new ATOM 36 N ARG A 3 1.808 -0.366 -3.586 1.00 12.45 N ATOM 37 CA ARG A 3 1.782 -0.162 -5.029 1.00 21.10 C ATOM 38 C ARG A 3 2.792 -1.071 -5.724 1.00 52.21 C ATOM 39 O ARG A 3 2.437 -1.844 -6.614 1.00 35.32 O ATOM 40 CB ARG A 3 2.080 1.300 -5.365 1.00 3.34 C ATOM 41 CG ARG A 3 0.893 2.227 -5.158 1.00 25.04 C ATOM 42 CD ARG A 3 1.040 3.508 -5.964 1.00 13.13 C ATOM 43 NE ARG A 3 -0.201 4.277 -5.999 1.00 12.43 N ATOM 44 CZ ARG A 3 -0.624 5.036 -4.994 1.00 11.23 C ATOM 45 NH1 ARG A 3 0.091 5.127 -3.881 1.00 11.02 N ATOM 46 NH2 ARG A 3 -1.764 5.706 -5.101 1.00 12.41 N ATOM 0 H ARG A 3 2.687 -0.739 -3.228 1.00 12.45 H new ATOM 0 HA ARG A 3 0.784 -0.413 -5.388 1.00 21.10 H new ATOM 0 HB2 ARG A 3 2.910 1.644 -4.748 1.00 3.34 H new ATOM 0 HB3 ARG A 3 2.405 1.366 -6.403 1.00 3.34 H new ATOM 0 HG2 ARG A 3 -0.025 1.716 -5.449 1.00 25.04 H new ATOM 0 HG3 ARG A 3 0.800 2.470 -4.100 1.00 25.04 H new ATOM 0 HD2 ARG A 3 1.833 4.119 -5.533 1.00 13.13 H new ATOM 0 HD3 ARG A 3 1.344 3.263 -6.982 1.00 13.13 H new ATOM 0 HE ARG A 3 -0.774 4.229 -6.841 1.00 12.43 H new ATOM 0 HH11 ARG A 3 0.968 4.614 -3.795 1.00 11.02 H new ATOM 0 HH12 ARG A 3 -0.236 5.710 -3.111 1.00 11.02 H new ATOM 0 HH21 ARG A 3 -2.317 5.639 -5.956 1.00 12.41 H new ATOM 0 HH22 ARG A 3 -2.088 6.288 -4.329 1.00 12.41 H new ATOM 60 N TYR A 4 4.051 -0.971 -5.313 1.00 32.02 N ATOM 61 CA TYR A 4 5.112 -1.781 -5.898 1.00 25.43 C ATOM 62 C TYR A 4 5.396 -3.010 -5.039 1.00 74.32 C ATOM 63 O TYR A 4 5.116 -4.141 -5.440 1.00 2.04 O ATOM 64 CB TYR A 4 6.388 -0.952 -6.056 1.00 54.44 C ATOM 65 CG TYR A 4 6.145 0.428 -6.627 1.00 23.35 C ATOM 66 CD1 TYR A 4 5.532 0.593 -7.862 1.00 72.41 C ATOM 67 CD2 TYR A 4 6.529 1.566 -5.929 1.00 3.43 C ATOM 68 CE1 TYR A 4 5.309 1.851 -8.387 1.00 23.11 C ATOM 69 CE2 TYR A 4 6.309 2.829 -6.445 1.00 64.31 C ATOM 70 CZ TYR A 4 5.700 2.966 -7.675 1.00 33.33 C ATOM 71 OH TYR A 4 5.478 4.221 -8.193 1.00 65.04 O ATOM 0 H TYR A 4 4.362 -0.337 -4.577 1.00 32.02 H new ATOM 0 HA TYR A 4 4.779 -2.115 -6.881 1.00 25.43 H new ATOM 0 HB2 TYR A 4 6.871 -0.854 -5.084 1.00 54.44 H new ATOM 0 HB3 TYR A 4 7.082 -1.488 -6.704 1.00 54.44 H new ATOM 0 HD1 TYR A 4 5.224 -0.278 -8.422 1.00 72.41 H new ATOM 0 HD2 TYR A 4 7.008 1.462 -4.967 1.00 3.43 H new ATOM 0 HE1 TYR A 4 4.831 1.961 -9.349 1.00 23.11 H new ATOM 0 HE2 TYR A 4 6.612 3.704 -5.888 1.00 64.31 H new ATOM 0 HH TYR A 4 5.811 4.897 -7.567 1.00 65.04 H new ATOM 81 N THR A 5 5.952 -2.781 -3.854 1.00 5.31 N ATOM 82 CA THR A 5 6.275 -3.867 -2.938 1.00 33.15 C ATOM 83 C THR A 5 5.303 -3.902 -1.763 1.00 61.54 C ATOM 84 O THR A 5 4.673 -2.897 -1.435 1.00 32.11 O ATOM 85 CB THR A 5 7.711 -3.738 -2.397 1.00 23.43 C ATOM 86 OG1 THR A 5 8.604 -3.383 -3.458 1.00 63.11 O ATOM 87 CG2 THR A 5 8.168 -5.041 -1.758 1.00 33.32 C ATOM 0 H THR A 5 6.188 -1.852 -3.506 1.00 5.31 H new ATOM 0 HA THR A 5 6.190 -4.794 -3.505 1.00 33.15 H new ATOM 0 HB THR A 5 7.720 -2.956 -1.637 1.00 23.43 H new ATOM 0 HG1 THR A 5 8.427 -2.461 -3.740 1.00 63.11 H new ATOM 0 HG21 THR A 5 9.185 -4.925 -1.383 1.00 33.32 H new ATOM 0 HG22 THR A 5 7.503 -5.294 -0.932 1.00 33.32 H new ATOM 0 HG23 THR A 5 8.143 -5.839 -2.500 1.00 33.32 H new ATOM 95 N LYS A 6 5.186 -5.066 -1.133 1.00 25.21 N ATOM 96 CA LYS A 6 4.293 -5.233 0.007 1.00 32.11 C ATOM 97 C LYS A 6 4.623 -4.231 1.109 1.00 61.04 C ATOM 98 O LYS A 6 3.752 -3.834 1.883 1.00 21.31 O ATOM 99 CB LYS A 6 4.391 -6.659 0.554 1.00 62.11 C ATOM 100 CG LYS A 6 3.295 -7.581 0.049 1.00 33.02 C ATOM 101 CD LYS A 6 1.962 -7.278 0.713 1.00 71.01 C ATOM 102 CE LYS A 6 0.824 -7.277 -0.296 1.00 60.14 C ATOM 103 NZ LYS A 6 0.339 -8.655 -0.587 1.00 2.12 N ATOM 0 H LYS A 6 5.699 -5.908 -1.393 1.00 25.21 H new ATOM 0 HA LYS A 6 3.274 -5.050 -0.333 1.00 32.11 H new ATOM 0 HB2 LYS A 6 5.360 -7.078 0.282 1.00 62.11 H new ATOM 0 HB3 LYS A 6 4.352 -6.625 1.643 1.00 62.11 H new ATOM 0 HG2 LYS A 6 3.197 -7.474 -1.031 1.00 33.02 H new ATOM 0 HG3 LYS A 6 3.572 -8.617 0.243 1.00 33.02 H new ATOM 0 HD2 LYS A 6 1.763 -8.019 1.487 1.00 71.01 H new ATOM 0 HD3 LYS A 6 2.013 -6.308 1.207 1.00 71.01 H new ATOM 0 HE2 LYS A 6 -0.000 -6.675 0.087 1.00 60.14 H new ATOM 0 HE3 LYS A 6 1.159 -6.807 -1.221 1.00 60.14 H new ATOM 0 HZ1 LYS A 6 -0.436 -8.611 -1.279 1.00 2.12 H new ATOM 0 HZ2 LYS A 6 1.119 -9.222 -0.976 1.00 2.12 H new ATOM 0 HZ3 LYS A 6 -0.005 -9.095 0.291 1.00 2.12 H new ATOM 117 N LYS A 7 5.886 -3.824 1.172 1.00 3.15 N ATOM 118 CA LYS A 7 6.332 -2.866 2.177 1.00 0.31 C ATOM 119 C LYS A 7 6.914 -1.618 1.519 1.00 35.51 C ATOM 120 O LYS A 7 6.795 -1.431 0.308 1.00 4.21 O ATOM 121 CB LYS A 7 7.377 -3.506 3.094 1.00 52.20 C ATOM 122 CG LYS A 7 7.174 -3.184 4.565 1.00 70.44 C ATOM 123 CD LYS A 7 6.108 -4.071 5.187 1.00 2.42 C ATOM 124 CE LYS A 7 6.589 -5.507 5.325 1.00 33.04 C ATOM 125 NZ LYS A 7 5.918 -6.210 6.454 1.00 21.00 N ATOM 0 H LYS A 7 6.619 -4.143 0.539 1.00 3.15 H new ATOM 0 HA LYS A 7 5.467 -2.572 2.772 1.00 0.31 H new ATOM 0 HB2 LYS A 7 7.352 -4.588 2.961 1.00 52.20 H new ATOM 0 HB3 LYS A 7 8.369 -3.170 2.791 1.00 52.20 H new ATOM 0 HG2 LYS A 7 8.115 -3.314 5.100 1.00 70.44 H new ATOM 0 HG3 LYS A 7 6.887 -2.138 4.673 1.00 70.44 H new ATOM 0 HD2 LYS A 7 5.836 -3.681 6.168 1.00 2.42 H new ATOM 0 HD3 LYS A 7 5.208 -4.045 4.573 1.00 2.42 H new ATOM 0 HE2 LYS A 7 6.397 -6.045 4.397 1.00 33.04 H new ATOM 0 HE3 LYS A 7 7.668 -5.515 5.481 1.00 33.04 H new ATOM 0 HZ1 LYS A 7 6.273 -7.186 6.515 1.00 21.00 H new ATOM 0 HZ2 LYS A 7 6.121 -5.711 7.344 1.00 21.00 H new ATOM 0 HZ3 LYS A 7 4.891 -6.225 6.292 1.00 21.00 H new ATOM 139 N VAL A 8 7.543 -0.769 2.325 1.00 41.25 N ATOM 140 CA VAL A 8 8.145 0.459 1.820 1.00 44.31 C ATOM 141 C VAL A 8 9.292 0.156 0.861 1.00 35.25 C ATOM 142 O VAL A 8 10.158 -0.675 1.134 1.00 3.13 O ATOM 143 CB VAL A 8 8.671 1.340 2.969 1.00 62.00 C ATOM 144 CG1 VAL A 8 9.687 0.576 3.805 1.00 14.54 C ATOM 145 CG2 VAL A 8 9.276 2.624 2.422 1.00 64.23 C ATOM 0 H VAL A 8 7.649 -0.909 3.330 1.00 41.25 H new ATOM 0 HA VAL A 8 7.362 0.999 1.287 1.00 44.31 H new ATOM 0 HB VAL A 8 7.833 1.606 3.613 1.00 62.00 H new ATOM 0 HG11 VAL A 8 10.048 1.214 4.612 1.00 14.54 H new ATOM 0 HG12 VAL A 8 9.217 -0.312 4.227 1.00 14.54 H new ATOM 0 HG13 VAL A 8 10.526 0.278 3.176 1.00 14.54 H new ATOM 0 HG21 VAL A 8 9.642 3.234 3.248 1.00 64.23 H new ATOM 0 HG22 VAL A 8 10.103 2.381 1.755 1.00 64.23 H new ATOM 0 HG23 VAL A 8 8.516 3.178 1.871 1.00 64.23 H new ATOM 155 N PRO A 9 9.299 0.845 -0.289 1.00 74.44 N ATOM 156 CA PRO A 9 10.334 0.667 -1.312 1.00 73.21 C ATOM 157 C PRO A 9 11.688 1.208 -0.866 1.00 71.43 C ATOM 158 O PRO A 9 11.901 2.419 -0.833 1.00 44.11 O ATOM 159 CB PRO A 9 9.801 1.472 -2.500 1.00 11.02 C ATOM 160 CG PRO A 9 8.909 2.499 -1.892 1.00 32.42 C ATOM 161 CD PRO A 9 8.297 1.850 -0.681 1.00 11.52 C ATOM 0 HA PRO A 9 10.508 -0.385 -1.537 1.00 73.21 H new ATOM 0 HB2 PRO A 9 10.613 1.935 -3.061 1.00 11.02 H new ATOM 0 HB3 PRO A 9 9.255 0.836 -3.196 1.00 11.02 H new ATOM 0 HG2 PRO A 9 9.472 3.390 -1.615 1.00 32.42 H new ATOM 0 HG3 PRO A 9 8.140 2.814 -2.597 1.00 32.42 H new ATOM 0 HD2 PRO A 9 8.120 2.573 0.116 1.00 11.52 H new ATOM 0 HD3 PRO A 9 7.337 1.390 -0.914 1.00 11.52 H new ATOM 169 N GLN A 10 12.599 0.302 -0.525 1.00 73.33 N ATOM 170 CA GLN A 10 13.932 0.689 -0.081 1.00 43.54 C ATOM 171 C GLN A 10 15.002 0.106 -0.999 1.00 3.44 C ATOM 172 O GLN A 10 15.592 0.818 -1.812 1.00 24.31 O ATOM 173 CB GLN A 10 14.169 0.226 1.357 1.00 71.00 C ATOM 174 CG GLN A 10 15.550 0.574 1.889 1.00 52.00 C ATOM 175 CD GLN A 10 15.897 -0.187 3.154 1.00 53.53 C ATOM 176 OE1 GLN A 10 15.013 -0.643 3.880 1.00 50.14 O ATOM 177 NE2 GLN A 10 17.189 -0.327 3.424 1.00 21.25 N ATOM 0 H GLN A 10 12.438 -0.705 -0.548 1.00 73.33 H new ATOM 0 HA GLN A 10 13.999 1.776 -0.120 1.00 43.54 H new ATOM 0 HB2 GLN A 10 13.416 0.676 2.004 1.00 71.00 H new ATOM 0 HB3 GLN A 10 14.030 -0.854 1.410 1.00 71.00 H new ATOM 0 HG2 GLN A 10 16.295 0.358 1.123 1.00 52.00 H new ATOM 0 HG3 GLN A 10 15.599 1.644 2.088 1.00 52.00 H new ATOM 0 HE21 GLN A 10 17.887 0.067 2.794 1.00 21.25 H new ATOM 0 HE22 GLN A 10 17.483 -0.829 4.262 1.00 21.25 H new ATOM 186 N VAL A 11 15.248 -1.193 -0.862 1.00 2.21 N ATOM 187 CA VAL A 11 16.247 -1.872 -1.679 1.00 12.03 C ATOM 188 C VAL A 11 15.671 -3.132 -2.316 1.00 3.24 C ATOM 189 O VAL A 11 15.959 -3.442 -3.472 1.00 31.45 O ATOM 190 CB VAL A 11 17.488 -2.251 -0.849 1.00 12.54 C ATOM 191 CG1 VAL A 11 18.361 -1.029 -0.606 1.00 62.02 C ATOM 192 CG2 VAL A 11 17.073 -2.889 0.468 1.00 32.22 C ATOM 0 H VAL A 11 14.769 -1.796 -0.193 1.00 2.21 H new ATOM 0 HA VAL A 11 16.543 -1.174 -2.463 1.00 12.03 H new ATOM 0 HB VAL A 11 18.072 -2.979 -1.412 1.00 12.54 H new ATOM 0 HG11 VAL A 11 19.233 -1.316 -0.018 1.00 62.02 H new ATOM 0 HG12 VAL A 11 18.687 -0.619 -1.562 1.00 62.02 H new ATOM 0 HG13 VAL A 11 17.790 -0.276 -0.064 1.00 62.02 H new ATOM 0 HG21 VAL A 11 17.962 -3.151 1.042 1.00 32.22 H new ATOM 0 HG22 VAL A 11 16.467 -2.185 1.038 1.00 32.22 H new ATOM 0 HG23 VAL A 11 16.492 -3.789 0.269 1.00 32.22 H new ATOM 202 N SER A 12 14.856 -3.854 -1.554 1.00 22.24 N ATOM 203 CA SER A 12 14.242 -5.083 -2.042 1.00 70.13 C ATOM 204 C SER A 12 12.888 -4.796 -2.684 1.00 12.13 C ATOM 205 O SER A 12 12.092 -4.015 -2.161 1.00 1.14 O ATOM 206 CB SER A 12 14.075 -6.085 -0.898 1.00 12.30 C ATOM 207 OG SER A 12 15.333 -6.514 -0.408 1.00 2.33 O ATOM 0 H SER A 12 14.606 -3.609 -0.596 1.00 22.24 H new ATOM 0 HA SER A 12 14.899 -5.513 -2.798 1.00 70.13 H new ATOM 0 HB2 SER A 12 13.503 -5.628 -0.090 1.00 12.30 H new ATOM 0 HB3 SER A 12 13.504 -6.946 -1.245 1.00 12.30 H new ATOM 0 HG SER A 12 15.199 -7.152 0.323 1.00 2.33 H new ATOM 213 N THR A 13 12.632 -5.433 -3.822 1.00 61.31 N ATOM 214 CA THR A 13 11.376 -5.247 -4.537 1.00 51.40 C ATOM 215 C THR A 13 10.995 -6.500 -5.317 1.00 23.25 C ATOM 216 O THR A 13 11.833 -7.349 -5.622 1.00 45.42 O ATOM 217 CB THR A 13 11.455 -4.055 -5.510 1.00 31.10 C ATOM 218 OG1 THR A 13 12.775 -3.955 -6.056 1.00 11.02 O ATOM 219 CG2 THR A 13 11.092 -2.756 -4.806 1.00 20.43 C ATOM 0 H THR A 13 13.279 -6.083 -4.269 1.00 61.31 H new ATOM 0 HA THR A 13 10.613 -5.044 -3.786 1.00 51.40 H new ATOM 0 HB THR A 13 10.741 -4.224 -6.316 1.00 31.10 H new ATOM 0 HG1 THR A 13 12.816 -3.196 -6.675 1.00 11.02 H new ATOM 0 HG21 THR A 13 11.155 -1.929 -5.513 1.00 20.43 H new ATOM 0 HG22 THR A 13 10.076 -2.824 -4.417 1.00 20.43 H new ATOM 0 HG23 THR A 13 11.785 -2.583 -3.982 1.00 20.43 H new ATOM 227 N PRO A 14 9.701 -6.622 -5.648 1.00 3.04 N ATOM 228 CA PRO A 14 9.181 -7.769 -6.397 1.00 54.04 C ATOM 229 C PRO A 14 9.653 -7.777 -7.847 1.00 45.21 C ATOM 230 O PRO A 14 10.116 -6.760 -8.366 1.00 72.33 O ATOM 231 CB PRO A 14 7.663 -7.577 -6.331 1.00 24.11 C ATOM 232 CG PRO A 14 7.475 -6.112 -6.137 1.00 20.22 C ATOM 233 CD PRO A 14 8.647 -5.649 -5.316 1.00 72.10 C ATOM 0 HA PRO A 14 9.524 -8.716 -5.981 1.00 54.04 H new ATOM 0 HB2 PRO A 14 7.180 -7.920 -7.246 1.00 24.11 H new ATOM 0 HB3 PRO A 14 7.227 -8.144 -5.509 1.00 24.11 H new ATOM 0 HG2 PRO A 14 7.440 -5.593 -7.095 1.00 20.22 H new ATOM 0 HG3 PRO A 14 6.535 -5.903 -5.627 1.00 20.22 H new ATOM 0 HD2 PRO A 14 8.943 -4.632 -5.575 1.00 72.10 H new ATOM 0 HD3 PRO A 14 8.418 -5.653 -4.250 1.00 72.10 H new ATOM 241 N THR A 15 9.535 -8.930 -8.497 1.00 74.35 N ATOM 242 CA THR A 15 9.950 -9.070 -9.887 1.00 64.52 C ATOM 243 C THR A 15 11.361 -8.533 -10.096 1.00 4.41 C ATOM 244 O THR A 15 11.637 -7.851 -11.084 1.00 43.01 O ATOM 245 CB THR A 15 8.987 -8.336 -10.839 1.00 3.23 C ATOM 246 OG1 THR A 15 9.224 -6.925 -10.782 1.00 12.33 O ATOM 247 CG2 THR A 15 7.539 -8.628 -10.474 1.00 44.54 C ATOM 0 H THR A 15 9.155 -9.781 -8.083 1.00 74.35 H new ATOM 0 HA THR A 15 9.932 -10.136 -10.116 1.00 64.52 H new ATOM 0 HB THR A 15 9.169 -8.694 -11.852 1.00 3.23 H new ATOM 0 HG1 THR A 15 9.484 -6.674 -9.871 1.00 12.33 H new ATOM 0 HG21 THR A 15 6.877 -8.099 -11.160 1.00 44.54 H new ATOM 0 HG22 THR A 15 7.355 -9.700 -10.546 1.00 44.54 H new ATOM 0 HG23 THR A 15 7.346 -8.295 -9.454 1.00 44.54 H new ATOM 255 N LEU A 16 12.252 -8.843 -9.161 1.00 21.15 N ATOM 256 CA LEU A 16 13.637 -8.391 -9.242 1.00 73.24 C ATOM 257 C LEU A 16 14.596 -9.493 -8.804 1.00 60.24 C ATOM 258 O LEU A 16 14.182 -10.494 -8.219 1.00 44.12 O ATOM 259 CB LEU A 16 13.840 -7.148 -8.375 1.00 42.30 C ATOM 260 CG LEU A 16 15.107 -6.337 -8.650 1.00 63.32 C ATOM 261 CD1 LEU A 16 14.895 -4.876 -8.288 1.00 42.42 C ATOM 262 CD2 LEU A 16 16.287 -6.914 -7.880 1.00 53.35 C ATOM 0 H LEU A 16 12.040 -9.406 -8.337 1.00 21.15 H new ATOM 0 HA LEU A 16 13.851 -8.140 -10.281 1.00 73.24 H new ATOM 0 HB2 LEU A 16 12.978 -6.494 -8.506 1.00 42.30 H new ATOM 0 HB3 LEU A 16 13.850 -7.456 -7.330 1.00 42.30 H new ATOM 0 HG LEU A 16 15.330 -6.397 -9.715 1.00 63.32 H new ATOM 0 HD11 LEU A 16 15.807 -4.315 -8.491 1.00 42.42 H new ATOM 0 HD12 LEU A 16 14.078 -4.468 -8.884 1.00 42.42 H new ATOM 0 HD13 LEU A 16 14.647 -4.796 -7.230 1.00 42.42 H new ATOM 0 HD21 LEU A 16 17.180 -6.325 -8.088 1.00 53.35 H new ATOM 0 HD22 LEU A 16 16.073 -6.885 -6.812 1.00 53.35 H new ATOM 0 HD23 LEU A 16 16.453 -7.946 -8.189 1.00 53.35 H new TER 274 LEU A 16