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+ 159:sc= -0.251 (180deg=-1.06) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0527 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) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0152 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.919 0.680 1.439 1.00 2.52 N ATOM 2 CA LEU A 1 1.798 1.414 0.184 1.00 2.42 C ATOM 3 C LEU A 1 2.095 0.509 -1.007 1.00 10.01 C ATOM 4 O LEU A 1 3.117 -0.177 -1.040 1.00 10.44 O ATOM 5 CB LEU A 1 2.749 2.613 0.178 1.00 71.22 C ATOM 6 CG LEU A 1 4.202 2.319 0.551 1.00 22.35 C ATOM 7 CD1 LEU A 1 5.017 1.993 -0.690 1.00 61.44 C ATOM 8 CD2 LEU A 1 4.810 3.498 1.296 1.00 4.14 C ATOM 0 H1 LEU A 1 2.068 1.350 2.220 1.00 2.52 H new ATOM 0 H2 LEU A 1 1.048 0.138 1.609 1.00 2.52 H new ATOM 0 H3 LEU A 1 2.728 0.028 1.383 1.00 2.52 H new ATOM 0 HA LEU A 1 0.772 1.771 0.098 1.00 2.42 H new ATOM 0 HB2 LEU A 1 2.733 3.059 -0.817 1.00 71.22 H new ATOM 0 HB3 LEU A 1 2.362 3.362 0.869 1.00 71.22 H new ATOM 0 HG LEU A 1 4.219 1.451 1.209 1.00 22.35 H new ATOM 0 HD11 LEU A 1 6.048 1.787 -0.404 1.00 61.44 H new ATOM 0 HD12 LEU A 1 4.595 1.117 -1.183 1.00 61.44 H new ATOM 0 HD13 LEU A 1 4.993 2.841 -1.374 1.00 61.44 H new ATOM 0 HD21 LEU A 1 5.845 3.271 1.554 1.00 4.14 H new ATOM 0 HD22 LEU A 1 4.780 4.384 0.662 1.00 4.14 H new ATOM 0 HD23 LEU A 1 4.242 3.685 2.207 1.00 4.14 H new ATOM 20 N VAL A 2 1.195 0.513 -1.985 1.00 43.15 N ATOM 21 CA VAL A 2 1.362 -0.305 -3.181 1.00 20.13 C ATOM 22 C VAL A 2 1.969 0.505 -4.321 1.00 32.21 C ATOM 23 O VAL A 2 1.307 0.778 -5.323 1.00 22.43 O ATOM 24 CB VAL A 2 0.019 -0.900 -3.646 1.00 4.44 C ATOM 25 CG1 VAL A 2 0.235 -1.868 -4.799 1.00 13.03 C ATOM 26 CG2 VAL A 2 -0.689 -1.586 -2.487 1.00 45.02 C ATOM 0 H VAL A 2 0.343 1.073 -1.973 1.00 43.15 H new ATOM 0 HA VAL A 2 2.039 -1.118 -2.917 1.00 20.13 H new ATOM 0 HB VAL A 2 -0.616 -0.088 -4.000 1.00 4.44 H new ATOM 0 HG11 VAL A 2 -0.724 -2.278 -5.114 1.00 13.03 H new ATOM 0 HG12 VAL A 2 0.697 -1.342 -5.634 1.00 13.03 H new ATOM 0 HG13 VAL A 2 0.888 -2.679 -4.476 1.00 13.03 H new ATOM 0 HG21 VAL A 2 -1.636 -2.001 -2.833 1.00 45.02 H new ATOM 0 HG22 VAL A 2 -0.061 -2.389 -2.101 1.00 45.02 H new ATOM 0 HG23 VAL A 2 -0.878 -0.861 -1.696 1.00 45.02 H new ATOM 36 N ARG A 3 3.232 0.886 -4.162 1.00 12.33 N ATOM 37 CA ARG A 3 3.928 1.666 -5.178 1.00 3.13 C ATOM 38 C ARG A 3 5.059 0.856 -5.804 1.00 64.23 C ATOM 39 O ARG A 3 5.258 0.884 -7.019 1.00 50.31 O ATOM 40 CB ARG A 3 4.486 2.954 -4.569 1.00 53.23 C ATOM 41 CG ARG A 3 3.518 4.125 -4.631 1.00 4.05 C ATOM 42 CD ARG A 3 3.872 5.194 -3.609 1.00 4.14 C ATOM 43 NE ARG A 3 4.840 6.154 -4.133 1.00 64.52 N ATOM 44 CZ ARG A 3 4.551 7.055 -5.065 1.00 70.43 C ATOM 45 NH1 ARG A 3 3.328 7.119 -5.572 1.00 53.15 N ATOM 46 NH2 ARG A 3 5.486 7.894 -5.492 1.00 22.24 N ATOM 0 H ARG A 3 3.794 0.667 -3.339 1.00 12.33 H new ATOM 0 HA ARG A 3 3.211 1.922 -5.958 1.00 3.13 H new ATOM 0 HB2 ARG A 3 4.753 2.768 -3.529 1.00 53.23 H new ATOM 0 HB3 ARG A 3 5.404 3.224 -5.090 1.00 53.23 H new ATOM 0 HG2 ARG A 3 3.532 4.558 -5.631 1.00 4.05 H new ATOM 0 HG3 ARG A 3 2.503 3.770 -4.451 1.00 4.05 H new ATOM 0 HD2 ARG A 3 2.967 5.720 -3.307 1.00 4.14 H new ATOM 0 HD3 ARG A 3 4.279 4.721 -2.715 1.00 4.14 H new ATOM 0 HE ARG A 3 5.790 6.131 -3.763 1.00 64.52 H new ATOM 0 HH11 ARG A 3 2.607 6.476 -5.246 1.00 53.15 H new ATOM 0 HH12 ARG A 3 3.108 7.812 -6.288 1.00 53.15 H new ATOM 0 HH21 ARG A 3 6.428 7.848 -5.104 1.00 22.24 H new ATOM 0 HH22 ARG A 3 5.262 8.585 -6.208 1.00 22.24 H new ATOM 60 N TYR A 4 5.798 0.135 -4.968 1.00 14.24 N ATOM 61 CA TYR A 4 6.911 -0.681 -5.439 1.00 15.53 C ATOM 62 C TYR A 4 6.847 -2.084 -4.844 1.00 23.01 C ATOM 63 O TYR A 4 6.601 -3.061 -5.552 1.00 20.55 O ATOM 64 CB TYR A 4 8.242 -0.021 -5.077 1.00 44.13 C ATOM 65 CG TYR A 4 8.263 1.472 -5.314 1.00 53.33 C ATOM 66 CD1 TYR A 4 7.870 2.359 -4.319 1.00 42.15 C ATOM 67 CD2 TYR A 4 8.675 1.996 -6.533 1.00 44.24 C ATOM 68 CE1 TYR A 4 7.886 3.724 -4.532 1.00 65.11 C ATOM 69 CE2 TYR A 4 8.696 3.360 -6.754 1.00 63.24 C ATOM 70 CZ TYR A 4 8.300 4.219 -5.751 1.00 5.40 C ATOM 71 OH TYR A 4 8.319 5.578 -5.966 1.00 44.43 O ATOM 0 H TYR A 4 5.646 0.099 -3.960 1.00 14.24 H new ATOM 0 HA TYR A 4 6.837 -0.762 -6.523 1.00 15.53 H new ATOM 0 HB2 TYR A 4 8.461 -0.217 -4.027 1.00 44.13 H new ATOM 0 HB3 TYR A 4 9.038 -0.484 -5.660 1.00 44.13 H new ATOM 0 HD1 TYR A 4 7.547 1.975 -3.363 1.00 42.15 H new ATOM 0 HD2 TYR A 4 8.984 1.326 -7.321 1.00 44.24 H new ATOM 0 HE1 TYR A 4 7.576 4.400 -3.748 1.00 65.11 H new ATOM 0 HE2 TYR A 4 9.021 3.751 -7.707 1.00 63.24 H new ATOM 0 HH TYR A 4 8.637 5.761 -6.875 1.00 44.43 H new ATOM 81 N THR A 5 7.071 -2.176 -3.537 1.00 22.43 N ATOM 82 CA THR A 5 7.041 -3.459 -2.845 1.00 13.32 C ATOM 83 C THR A 5 5.852 -3.542 -1.894 1.00 22.22 C ATOM 84 O THR A 5 5.336 -2.522 -1.437 1.00 52.04 O ATOM 85 CB THR A 5 8.338 -3.699 -2.050 1.00 12.05 C ATOM 86 OG1 THR A 5 8.339 -2.900 -0.861 1.00 70.02 O ATOM 87 CG2 THR A 5 9.559 -3.365 -2.893 1.00 2.24 C ATOM 0 H THR A 5 7.275 -1.377 -2.936 1.00 22.43 H new ATOM 0 HA THR A 5 6.946 -4.229 -3.610 1.00 13.32 H new ATOM 0 HB THR A 5 8.382 -4.754 -1.778 1.00 12.05 H new ATOM 0 HG1 THR A 5 9.166 -3.060 -0.360 1.00 70.02 H new ATOM 0 HG21 THR A 5 10.463 -3.542 -2.310 1.00 2.24 H new ATOM 0 HG22 THR A 5 9.571 -3.995 -3.782 1.00 2.24 H new ATOM 0 HG23 THR A 5 9.519 -2.317 -3.192 1.00 2.24 H new ATOM 95 N LYS A 6 5.422 -4.764 -1.598 1.00 21.03 N ATOM 96 CA LYS A 6 4.295 -4.982 -0.699 1.00 10.02 C ATOM 97 C LYS A 6 4.548 -4.333 0.658 1.00 12.22 C ATOM 98 O LYS A 6 3.610 -4.007 1.387 1.00 42.35 O ATOM 99 CB LYS A 6 4.041 -6.481 -0.520 1.00 3.53 C ATOM 100 CG LYS A 6 2.716 -6.797 0.152 1.00 63.11 C ATOM 101 CD LYS A 6 1.568 -6.780 -0.844 1.00 4.25 C ATOM 102 CE LYS A 6 0.920 -5.406 -0.922 1.00 74.33 C ATOM 103 NZ LYS A 6 -0.525 -5.495 -1.272 1.00 52.41 N ATOM 0 H LYS A 6 5.837 -5.619 -1.968 1.00 21.03 H new ATOM 0 HA LYS A 6 3.413 -4.521 -1.144 1.00 10.02 H new ATOM 0 HB2 LYS A 6 4.068 -6.965 -1.496 1.00 3.53 H new ATOM 0 HB3 LYS A 6 4.850 -6.910 0.071 1.00 3.53 H new ATOM 0 HG2 LYS A 6 2.772 -7.776 0.627 1.00 63.11 H new ATOM 0 HG3 LYS A 6 2.525 -6.070 0.942 1.00 63.11 H new ATOM 0 HD2 LYS A 6 1.935 -7.067 -1.829 1.00 4.25 H new ATOM 0 HD3 LYS A 6 0.822 -7.520 -0.554 1.00 4.25 H new ATOM 0 HE2 LYS A 6 1.031 -4.897 0.035 1.00 74.33 H new ATOM 0 HE3 LYS A 6 1.438 -4.802 -1.667 1.00 74.33 H new ATOM 0 HZ1 LYS A 6 -0.931 -4.539 -1.316 1.00 52.41 H new ATOM 0 HZ2 LYS A 6 -0.630 -5.958 -2.197 1.00 52.41 H new ATOM 0 HZ3 LYS A 6 -1.024 -6.050 -0.548 1.00 52.41 H new ATOM 117 N LYS A 7 5.820 -4.146 0.992 1.00 64.32 N ATOM 118 CA LYS A 7 6.197 -3.533 2.260 1.00 65.31 C ATOM 119 C LYS A 7 6.816 -2.157 2.036 1.00 30.13 C ATOM 120 O LYS A 7 6.749 -1.607 0.937 1.00 3.42 O ATOM 121 CB LYS A 7 7.183 -4.431 3.011 1.00 62.32 C ATOM 122 CG LYS A 7 6.869 -4.577 4.490 1.00 54.43 C ATOM 123 CD LYS A 7 5.787 -5.617 4.730 1.00 5.22 C ATOM 124 CE LYS A 7 6.294 -7.023 4.446 1.00 14.32 C ATOM 125 NZ LYS A 7 5.517 -8.053 5.190 1.00 54.32 N ATOM 0 H LYS A 7 6.608 -4.411 0.401 1.00 64.32 H new ATOM 0 HA LYS A 7 5.295 -3.413 2.860 1.00 65.31 H new ATOM 0 HB2 LYS A 7 7.186 -5.419 2.550 1.00 62.32 H new ATOM 0 HB3 LYS A 7 8.188 -4.025 2.900 1.00 62.32 H new ATOM 0 HG2 LYS A 7 7.773 -4.860 5.029 1.00 54.43 H new ATOM 0 HG3 LYS A 7 6.547 -3.616 4.891 1.00 54.43 H new ATOM 0 HD2 LYS A 7 5.443 -5.554 5.762 1.00 5.22 H new ATOM 0 HD3 LYS A 7 4.928 -5.403 4.094 1.00 5.22 H new ATOM 0 HE2 LYS A 7 6.231 -7.223 3.376 1.00 14.32 H new ATOM 0 HE3 LYS A 7 7.346 -7.092 4.722 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 5.893 -8.997 4.970 1.00 54.32 H new ATOM 0 HZ2 LYS A 7 5.598 -7.878 6.212 1.00 54.32 H new ATOM 0 HZ3 LYS A 7 4.517 -8.004 4.908 1.00 54.32 H new ATOM 139 N VAL A 8 7.419 -1.607 3.085 1.00 1.33 N ATOM 140 CA VAL A 8 8.052 -0.296 3.002 1.00 0.14 C ATOM 141 C VAL A 8 8.980 -0.209 1.796 1.00 23.13 C ATOM 142 O VAL A 8 9.785 -1.104 1.535 1.00 2.54 O ATOM 143 CB VAL A 8 8.855 0.021 4.278 1.00 13.51 C ATOM 144 CG1 VAL A 8 9.911 -1.045 4.524 1.00 72.32 C ATOM 145 CG2 VAL A 8 9.490 1.400 4.178 1.00 65.21 C ATOM 0 H VAL A 8 7.483 -2.049 4.002 1.00 1.33 H new ATOM 0 HA VAL A 8 7.251 0.436 2.894 1.00 0.14 H new ATOM 0 HB VAL A 8 8.171 0.022 5.126 1.00 13.51 H new ATOM 0 HG11 VAL A 8 10.468 -0.804 5.429 1.00 72.32 H new ATOM 0 HG12 VAL A 8 9.428 -2.015 4.643 1.00 72.32 H new ATOM 0 HG13 VAL A 8 10.595 -1.082 3.676 1.00 72.32 H new ATOM 0 HG21 VAL A 8 10.053 1.608 5.088 1.00 65.21 H new ATOM 0 HG22 VAL A 8 10.162 1.430 3.320 1.00 65.21 H new ATOM 0 HG23 VAL A 8 8.710 2.152 4.054 1.00 65.21 H new ATOM 155 N PRO A 9 8.868 0.894 1.041 1.00 2.05 N ATOM 156 CA PRO A 9 9.691 1.125 -0.150 1.00 14.12 C ATOM 157 C PRO A 9 11.151 1.392 0.197 1.00 2.21 C ATOM 158 O PRO A 9 11.460 2.314 0.952 1.00 21.31 O ATOM 159 CB PRO A 9 9.056 2.365 -0.784 1.00 0.53 C ATOM 160 CG PRO A 9 8.396 3.074 0.348 1.00 21.04 C ATOM 161 CD PRO A 9 7.930 2.001 1.293 1.00 22.03 C ATOM 0 HA PRO A 9 9.710 0.256 -0.807 1.00 14.12 H new ATOM 0 HB2 PRO A 9 9.807 2.994 -1.261 1.00 0.53 H new ATOM 0 HB3 PRO A 9 8.335 2.091 -1.554 1.00 0.53 H new ATOM 0 HG2 PRO A 9 9.091 3.754 0.841 1.00 21.04 H new ATOM 0 HG3 PRO A 9 7.558 3.675 -0.004 1.00 21.04 H new ATOM 0 HD2 PRO A 9 7.970 2.334 2.330 1.00 22.03 H new ATOM 0 HD3 PRO A 9 6.899 1.708 1.092 1.00 22.03 H new ATOM 169 N GLN A 10 12.045 0.581 -0.359 1.00 72.15 N ATOM 170 CA GLN A 10 13.473 0.731 -0.108 1.00 22.22 C ATOM 171 C GLN A 10 14.267 0.648 -1.408 1.00 14.43 C ATOM 172 O GLN A 10 13.697 0.687 -2.498 1.00 51.14 O ATOM 173 CB GLN A 10 13.956 -0.344 0.867 1.00 23.24 C ATOM 174 CG GLN A 10 13.086 -0.477 2.107 1.00 52.14 C ATOM 175 CD GLN A 10 13.775 -1.232 3.226 1.00 60.43 C ATOM 176 OE1 GLN A 10 14.305 -0.632 4.161 1.00 20.11 O ATOM 177 NE2 GLN A 10 13.771 -2.557 3.136 1.00 63.21 N ATOM 0 H GLN A 10 11.805 -0.187 -0.986 1.00 72.15 H new ATOM 0 HA GLN A 10 13.637 1.714 0.334 1.00 22.22 H new ATOM 0 HB2 GLN A 10 13.987 -1.303 0.351 1.00 23.24 H new ATOM 0 HB3 GLN A 10 14.977 -0.113 1.173 1.00 23.24 H new ATOM 0 HG2 GLN A 10 12.810 0.516 2.461 1.00 52.14 H new ATOM 0 HG3 GLN A 10 12.161 -0.990 1.844 1.00 52.14 H new ATOM 0 HE21 GLN A 10 13.320 -3.013 2.343 1.00 63.21 H new ATOM 0 HE22 GLN A 10 14.219 -3.119 3.860 1.00 63.21 H new ATOM 186 N VAL A 11 15.585 0.535 -1.284 1.00 43.13 N ATOM 187 CA VAL A 11 16.457 0.447 -2.449 1.00 63.54 C ATOM 188 C VAL A 11 16.412 -0.947 -3.065 1.00 22.51 C ATOM 189 O VAL A 11 17.433 -1.630 -3.158 1.00 53.51 O ATOM 190 CB VAL A 11 17.915 0.789 -2.087 1.00 33.31 C ATOM 191 CG1 VAL A 11 18.050 2.268 -1.759 1.00 23.21 C ATOM 192 CG2 VAL A 11 18.390 -0.069 -0.924 1.00 74.41 C ATOM 0 H VAL A 11 16.073 0.502 -0.389 1.00 43.13 H new ATOM 0 HA VAL A 11 16.090 1.174 -3.174 1.00 63.54 H new ATOM 0 HB VAL A 11 18.546 0.573 -2.949 1.00 33.31 H new ATOM 0 HG11 VAL A 11 19.086 2.491 -1.506 1.00 23.21 H new ATOM 0 HG12 VAL A 11 17.752 2.861 -2.624 1.00 23.21 H new ATOM 0 HG13 VAL A 11 17.409 2.513 -0.912 1.00 23.21 H new ATOM 0 HG21 VAL A 11 19.422 0.186 -0.682 1.00 74.41 H new ATOM 0 HG22 VAL A 11 17.757 0.113 -0.055 1.00 74.41 H new ATOM 0 HG23 VAL A 11 18.332 -1.122 -1.201 1.00 74.41 H new ATOM 202 N SER A 12 15.222 -1.365 -3.485 1.00 10.25 N ATOM 203 CA SER A 12 15.042 -2.680 -4.089 1.00 4.31 C ATOM 204 C SER A 12 13.586 -2.901 -4.487 1.00 2.54 C ATOM 205 O SER A 12 12.738 -2.029 -4.292 1.00 74.44 O ATOM 206 CB SER A 12 15.490 -3.775 -3.119 1.00 71.44 C ATOM 207 OG SER A 12 15.092 -3.476 -1.793 1.00 3.24 O ATOM 0 H SER A 12 14.368 -0.812 -3.418 1.00 10.25 H new ATOM 0 HA SER A 12 15.657 -2.727 -4.988 1.00 4.31 H new ATOM 0 HB2 SER A 12 15.064 -4.731 -3.423 1.00 71.44 H new ATOM 0 HB3 SER A 12 16.574 -3.881 -3.161 1.00 71.44 H new ATOM 0 HG SER A 12 15.389 -4.192 -1.193 1.00 3.24 H new ATOM 213 N THR A 13 13.303 -4.073 -5.045 1.00 61.25 N ATOM 214 CA THR A 13 11.951 -4.410 -5.472 1.00 51.13 C ATOM 215 C THR A 13 11.836 -5.890 -5.818 1.00 31.25 C ATOM 216 O THR A 13 12.827 -6.568 -6.090 1.00 2.25 O ATOM 217 CB THR A 13 11.523 -3.575 -6.694 1.00 1.21 C ATOM 218 OG1 THR A 13 12.680 -3.089 -7.385 1.00 34.42 O ATOM 219 CG2 THR A 13 10.651 -2.403 -6.270 1.00 34.02 C ATOM 0 H THR A 13 13.993 -4.806 -5.212 1.00 61.25 H new ATOM 0 HA THR A 13 11.290 -4.183 -4.636 1.00 51.13 H new ATOM 0 HB THR A 13 10.945 -4.216 -7.360 1.00 1.21 H new ATOM 0 HG1 THR A 13 12.400 -2.561 -8.161 1.00 34.42 H new ATOM 0 HG21 THR A 13 10.361 -1.828 -7.150 1.00 34.02 H new ATOM 0 HG22 THR A 13 9.757 -2.777 -5.770 1.00 34.02 H new ATOM 0 HG23 THR A 13 11.209 -1.763 -5.586 1.00 34.02 H new ATOM 227 N PRO A 14 10.598 -6.406 -5.808 1.00 31.42 N ATOM 228 CA PRO A 14 10.324 -7.812 -6.119 1.00 61.42 C ATOM 229 C PRO A 14 10.553 -8.135 -7.592 1.00 31.32 C ATOM 230 O PRO A 14 10.647 -7.236 -8.428 1.00 63.43 O ATOM 231 CB PRO A 14 8.845 -7.974 -5.760 1.00 11.30 C ATOM 232 CG PRO A 14 8.272 -6.605 -5.890 1.00 1.43 C ATOM 233 CD PRO A 14 9.370 -5.657 -5.493 1.00 21.03 C ATOM 0 HA PRO A 14 10.985 -8.486 -5.574 1.00 61.42 H new ATOM 0 HB2 PRO A 14 8.349 -8.676 -6.431 1.00 11.30 H new ATOM 0 HB3 PRO A 14 8.723 -8.360 -4.748 1.00 11.30 H new ATOM 0 HG2 PRO A 14 7.943 -6.415 -6.912 1.00 1.43 H new ATOM 0 HG3 PRO A 14 7.400 -6.484 -5.247 1.00 1.43 H new ATOM 0 HD2 PRO A 14 9.315 -4.722 -6.051 1.00 21.03 H new ATOM 0 HD3 PRO A 14 9.316 -5.400 -4.435 1.00 21.03 H new ATOM 241 N THR A 15 10.641 -9.425 -7.904 1.00 1.34 N ATOM 242 CA THR A 15 10.860 -9.866 -9.275 1.00 75.13 C ATOM 243 C THR A 15 9.778 -10.845 -9.717 1.00 15.03 C ATOM 244 O THR A 15 10.042 -11.777 -10.478 1.00 11.14 O ATOM 245 CB THR A 15 12.238 -10.535 -9.438 1.00 12.54 C ATOM 246 OG1 THR A 15 13.220 -9.822 -8.678 1.00 23.25 O ATOM 247 CG2 THR A 15 12.651 -10.573 -10.901 1.00 24.20 C ATOM 0 H THR A 15 10.564 -10.182 -7.225 1.00 1.34 H new ATOM 0 HA THR A 15 10.820 -8.976 -9.903 1.00 75.13 H new ATOM 0 HB THR A 15 12.167 -11.559 -9.071 1.00 12.54 H new ATOM 0 HG1 THR A 15 14.093 -10.254 -8.785 1.00 23.25 H new ATOM 0 HG21 THR A 15 13.627 -11.050 -10.991 1.00 24.20 H new ATOM 0 HG22 THR A 15 11.916 -11.140 -11.472 1.00 24.20 H new ATOM 0 HG23 THR A 15 12.706 -9.556 -11.290 1.00 24.20 H new ATOM 255 N LEU A 16 8.558 -10.628 -9.236 1.00 23.00 N ATOM 256 CA LEU A 16 7.435 -11.491 -9.582 1.00 74.51 C ATOM 257 C LEU A 16 7.117 -11.401 -11.071 1.00 61.43 C ATOM 258 O LEU A 16 7.397 -10.391 -11.716 1.00 13.11 O ATOM 259 CB LEU A 16 6.201 -11.110 -8.762 1.00 40.40 C ATOM 260 CG LEU A 16 6.059 -11.797 -7.403 1.00 42.44 C ATOM 261 CD1 LEU A 16 5.810 -13.286 -7.582 1.00 22.21 C ATOM 262 CD2 LEU A 16 7.299 -11.559 -6.554 1.00 21.43 C ATOM 0 H LEU A 16 8.322 -9.862 -8.605 1.00 23.00 H new ATOM 0 HA LEU A 16 7.715 -12.519 -9.350 1.00 74.51 H new ATOM 0 HB2 LEU A 16 6.215 -10.032 -8.602 1.00 40.40 H new ATOM 0 HB3 LEU A 16 5.313 -11.333 -9.354 1.00 40.40 H new ATOM 0 HG LEU A 16 5.201 -11.366 -6.886 1.00 42.44 H new ATOM 0 HD11 LEU A 16 5.712 -13.759 -6.605 1.00 22.21 H new ATOM 0 HD12 LEU A 16 4.893 -13.436 -8.151 1.00 22.21 H new ATOM 0 HD13 LEU A 16 6.647 -13.733 -8.118 1.00 22.21 H new ATOM 0 HD21 LEU A 16 7.181 -12.055 -5.590 1.00 21.43 H new ATOM 0 HD22 LEU A 16 8.173 -11.963 -7.065 1.00 21.43 H new ATOM 0 HD23 LEU A 16 7.433 -10.489 -6.397 1.00 21.43 H new TER 274 LEU A 16