USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 2 SER OG : rot 35:sc= 0.0542 USER MOD Set 1.2: A 20 GLN :FLIP amide:sc= 0.0215 F(o=-1.5!,f=0.076) USER MOD Single : A 3 MET CE :methyl 152:sc= -0.0195 (180deg=-1.83) USER MOD Single : A 4 LYS NZ :NH3+ -134:sc= 0 (180deg=-1.09) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 1.581 3.635 1.978 1.00 0.00 N ATOM 14 CA SER A 2 1.449 4.553 3.157 1.00 0.00 C ATOM 15 C SER A 2 0.161 5.434 3.120 1.00 0.00 C ATOM 16 O SER A 2 0.130 6.499 2.492 1.00 0.00 O ATOM 17 CB SER A 2 2.720 5.380 3.455 1.00 0.00 C ATOM 18 OG SER A 2 3.830 4.513 3.631 1.00 0.00 O ATOM 0 HA SER A 2 1.331 3.881 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.914 6.072 2.636 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.571 5.981 4.352 1.00 0.00 H new ATOM 0 HG SER A 2 3.744 3.745 3.029 1.00 0.00 H new ATOM 24 N MET A 3 -0.916 4.936 3.786 1.00 0.00 N ATOM 25 CA MET A 3 -2.257 5.581 3.950 1.00 0.00 C ATOM 26 C MET A 3 -2.958 5.875 2.589 1.00 0.00 C ATOM 27 O MET A 3 -2.401 6.588 1.749 1.00 0.00 O ATOM 28 CB MET A 3 -2.241 6.779 4.959 1.00 0.00 C ATOM 29 CG MET A 3 -3.580 7.384 5.456 1.00 0.00 C ATOM 30 SD MET A 3 -3.853 9.040 4.764 1.00 0.00 S ATOM 31 CE MET A 3 -4.656 8.718 3.175 1.00 0.00 C ATOM 0 H MET A 3 -0.875 4.028 4.248 1.00 0.00 H new ATOM 0 HA MET A 3 -2.901 4.843 4.428 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.683 6.457 5.838 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.671 7.585 4.498 1.00 0.00 H new ATOM 0 HG2 MET A 3 -4.404 6.729 5.174 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.575 7.439 6.545 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.291 9.564 2.910 1.00 0.00 H new ATOM 0 HE2 MET A 3 -3.897 8.579 2.405 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.265 7.817 3.251 1.00 0.00 H new ATOM 41 N LYS A 4 -4.211 5.387 2.485 1.00 0.00 N ATOM 42 CA LYS A 4 -5.162 5.662 1.365 1.00 0.00 C ATOM 43 C LYS A 4 -6.641 5.504 1.894 1.00 0.00 C ATOM 44 O LYS A 4 -7.363 6.482 1.700 1.00 0.00 O ATOM 45 CB LYS A 4 -4.973 4.802 0.086 1.00 0.00 C ATOM 46 CG LYS A 4 -3.668 5.074 -0.708 1.00 0.00 C ATOM 47 CD LYS A 4 -3.387 4.164 -1.924 1.00 0.00 C ATOM 48 CE LYS A 4 -2.952 2.696 -1.652 1.00 0.00 C ATOM 49 NZ LYS A 4 -4.121 1.812 -1.492 1.00 0.00 N ATOM 0 H LYS A 4 -4.610 4.772 3.194 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.944 6.682 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.994 3.750 0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.823 4.971 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.691 6.107 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.828 4.989 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.288 4.137 -2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.609 4.637 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.334 2.339 -2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.338 2.657 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.983 1.201 -0.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.977 2.388 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.229 1.222 -2.342 1.00 0.00 H new ATOM 63 N LEU A 5 -7.275 4.451 2.506 1.00 0.00 N ATOM 64 CA LEU A 5 -6.673 3.170 2.991 1.00 0.00 C ATOM 65 C LEU A 5 -7.094 2.058 1.995 1.00 0.00 C ATOM 66 O LEU A 5 -6.327 1.812 1.060 1.00 0.00 O ATOM 67 CB LEU A 5 -6.930 2.904 4.524 1.00 0.00 C ATOM 68 CG LEU A 5 -6.371 3.884 5.615 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.246 5.148 5.830 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.122 3.189 6.977 1.00 0.00 C ATOM 0 H LEU A 5 -8.279 4.480 2.682 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.584 3.208 2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.010 2.852 4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.532 1.914 4.748 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.414 4.210 5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.795 5.776 6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.313 5.707 4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.245 4.849 6.146 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.736 3.916 7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.058 2.775 7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.396 2.386 6.848 1.00 0.00 H new ATOM 82 N SER A 6 -8.271 1.406 2.182 1.00 0.00 N ATOM 83 CA SER A 6 -8.783 0.225 1.418 1.00 0.00 C ATOM 84 C SER A 6 -7.754 -0.705 0.678 1.00 0.00 C ATOM 85 O SER A 6 -7.655 -0.734 -0.557 1.00 0.00 O ATOM 86 CB SER A 6 -9.941 0.746 0.539 1.00 0.00 C ATOM 87 OG SER A 6 -10.539 -0.322 -0.183 1.00 0.00 O ATOM 0 H SER A 6 -8.926 1.701 2.906 1.00 0.00 H new ATOM 0 HA SER A 6 -9.123 -0.511 2.147 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.689 1.233 1.164 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.568 1.498 -0.156 1.00 0.00 H new ATOM 0 HG SER A 6 -11.272 0.025 -0.734 1.00 0.00 H new ATOM 93 N PHE A 7 -6.949 -1.403 1.510 1.00 0.00 N ATOM 94 CA PHE A 7 -5.727 -2.126 1.079 1.00 0.00 C ATOM 95 C PHE A 7 -5.941 -3.603 1.542 1.00 0.00 C ATOM 96 O PHE A 7 -6.884 -4.258 1.088 1.00 0.00 O ATOM 97 CB PHE A 7 -4.506 -1.277 1.572 1.00 0.00 C ATOM 98 CG PHE A 7 -3.105 -1.698 1.075 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.619 -1.230 -0.143 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.258 -2.452 1.878 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.318 -1.485 -0.530 1.00 0.00 C ATOM 102 CE2 PHE A 7 -0.964 -2.722 1.479 1.00 0.00 C ATOM 103 CZ PHE A 7 -0.489 -2.229 0.282 1.00 0.00 C ATOM 0 H PHE A 7 -7.130 -1.482 2.511 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.513 -2.225 0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.673 -0.242 1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.498 -1.298 2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.267 -0.661 -0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.616 -2.831 2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.950 -1.101 -1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.321 -3.322 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.530 -2.425 -0.018 1.00 0.00 H new ATOM 113 N ARG A 8 -5.027 -4.117 2.383 1.00 0.00 N ATOM 114 CA ARG A 8 -4.812 -5.558 2.726 1.00 0.00 C ATOM 115 C ARG A 8 -4.065 -5.741 4.102 1.00 0.00 C ATOM 116 O ARG A 8 -3.761 -6.868 4.510 1.00 0.00 O ATOM 117 CB ARG A 8 -4.090 -6.401 1.605 1.00 0.00 C ATOM 118 CG ARG A 8 -2.907 -5.822 0.774 1.00 0.00 C ATOM 119 CD ARG A 8 -3.346 -4.952 -0.419 1.00 0.00 C ATOM 120 NE ARG A 8 -2.226 -4.519 -1.287 1.00 0.00 N ATOM 121 CZ ARG A 8 -1.750 -5.157 -2.390 1.00 0.00 C ATOM 122 NH1 ARG A 8 -2.142 -6.359 -2.836 1.00 0.00 N ATOM 123 NH2 ARG A 8 -0.810 -4.539 -3.081 1.00 0.00 N ATOM 0 H ARG A 8 -4.372 -3.512 2.878 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.822 -5.958 2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.725 -7.311 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.858 -6.701 0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.272 -5.227 1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.298 -6.647 0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.064 -5.511 -1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.864 -4.070 -0.042 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.762 -3.648 -1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.861 -6.880 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.721 -6.753 -3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.473 -3.625 -2.780 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.420 -4.976 -3.916 1.00 0.00 H new ATOM 137 N ALA A 9 -3.723 -4.647 4.810 1.00 0.00 N ATOM 138 CA ALA A 9 -2.325 -4.356 5.192 1.00 0.00 C ATOM 139 C ALA A 9 -1.634 -5.357 6.160 1.00 0.00 C ATOM 140 O ALA A 9 -2.271 -6.221 6.764 1.00 0.00 O ATOM 141 CB ALA A 9 -2.334 -2.906 5.712 1.00 0.00 C ATOM 0 H ALA A 9 -4.395 -3.949 5.130 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.691 -4.482 4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.326 -2.622 6.014 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.678 -2.238 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.004 -2.831 6.568 1.00 0.00 H new ATOM 202 N GLY A 13 0.673 -1.774 9.570 1.00 0.00 N ATOM 203 CA GLY A 13 -0.172 -1.352 10.695 1.00 0.00 C ATOM 204 C GLY A 13 -1.406 -2.253 10.632 1.00 0.00 C ATOM 205 O GLY A 13 -2.159 -2.225 9.651 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.351 -1.467 11.644 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.447 -0.301 10.608 1.00 0.00 H new ATOM 209 N PHE A 14 -1.512 -3.142 11.621 1.00 0.00 N ATOM 210 CA PHE A 14 -1.758 -4.574 11.345 1.00 0.00 C ATOM 211 C PHE A 14 -3.230 -4.838 11.751 1.00 0.00 C ATOM 212 O PHE A 14 -3.510 -4.750 12.948 1.00 0.00 O ATOM 213 CB PHE A 14 -0.695 -5.473 12.052 1.00 0.00 C ATOM 214 CG PHE A 14 0.785 -5.186 11.688 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.466 -4.207 12.407 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.312 -5.627 10.481 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.534 -3.557 11.841 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.379 -4.970 9.919 1.00 0.00 C ATOM 219 CZ PHE A 14 2.951 -3.902 10.576 1.00 0.00 C ATOM 0 H PHE A 14 -1.434 -2.908 12.611 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.638 -4.833 10.293 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.812 -5.361 13.130 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.912 -6.514 11.814 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.154 -3.959 13.411 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.883 -6.485 9.985 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.045 -2.778 12.386 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.769 -5.290 8.964 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.732 -3.332 10.095 1.00 0.00 H new ATOM 229 N ARG A 15 -4.285 -5.086 10.931 1.00 0.00 N ATOM 230 CA ARG A 15 -4.263 -5.545 9.500 1.00 0.00 C ATOM 231 C ARG A 15 -5.530 -4.995 8.785 1.00 0.00 C ATOM 232 O ARG A 15 -6.594 -5.633 8.775 1.00 0.00 O ATOM 233 CB ARG A 15 -4.136 -7.099 9.359 1.00 0.00 C ATOM 234 CG ARG A 15 -2.930 -7.849 10.003 1.00 0.00 C ATOM 235 CD ARG A 15 -1.554 -7.732 9.325 1.00 0.00 C ATOM 236 NE ARG A 15 -1.441 -8.648 8.152 1.00 0.00 N ATOM 237 CZ ARG A 15 -0.462 -9.561 7.910 1.00 0.00 C ATOM 238 NH1 ARG A 15 0.638 -9.756 8.651 1.00 0.00 N ATOM 239 NH2 ARG A 15 -0.605 -10.323 6.841 1.00 0.00 N ATOM 0 H ARG A 15 -5.241 -4.965 11.266 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.369 -5.147 9.019 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.046 -7.536 9.771 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.127 -7.327 8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.827 -7.494 11.029 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.186 -8.907 10.056 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.393 -6.704 9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.771 -7.965 10.047 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.181 -8.582 7.453 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.799 -9.190 9.484 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.314 -10.471 8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.422 -10.211 6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.102 -11.023 6.616 1.00 0.00 H new ATOM 253 N GLY A 16 -5.399 -3.777 8.210 1.00 0.00 N ATOM 254 CA GLY A 16 -6.393 -3.191 7.275 1.00 0.00 C ATOM 255 C GLY A 16 -7.768 -2.817 7.925 1.00 0.00 C ATOM 256 O GLY A 16 -8.589 -3.738 7.841 1.00 0.00 O ATOM 0 H GLY A 16 -4.598 -3.169 8.381 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.964 -2.295 6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.571 -3.899 6.466 1.00 0.00 H new ATOM 260 N PRO A 17 -8.103 -1.622 8.541 1.00 0.00 N ATOM 261 CA PRO A 17 -7.244 -0.405 8.660 1.00 0.00 C ATOM 262 C PRO A 17 -6.133 -0.544 9.746 1.00 0.00 C ATOM 263 O PRO A 17 -6.314 -1.274 10.729 1.00 0.00 O ATOM 264 CB PRO A 17 -8.273 0.710 8.920 1.00 0.00 C ATOM 265 CG PRO A 17 -9.460 0.047 9.606 1.00 0.00 C ATOM 266 CD PRO A 17 -9.482 -1.348 9.000 1.00 0.00 C ATOM 0 HA PRO A 17 -6.644 -0.203 7.773 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.848 1.492 9.549 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.578 1.183 7.986 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.332 0.013 10.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.388 0.584 9.412 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.801 -2.087 9.735 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.186 -1.400 8.170 1.00 0.00 H new ATOM 274 N GLY A 18 -5.017 0.190 9.543 1.00 0.00 N ATOM 275 CA GLY A 18 -3.856 0.193 10.457 1.00 0.00 C ATOM 276 C GLY A 18 -4.037 1.289 11.551 1.00 0.00 C ATOM 277 O GLY A 18 -4.661 0.893 12.543 1.00 0.00 O ATOM 0 H GLY A 18 -4.897 0.801 8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.750 -0.785 10.926 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.941 0.378 9.894 1.00 0.00 H new ATOM 281 N PRO A 19 -3.571 2.590 11.468 1.00 0.00 N ATOM 282 CA PRO A 19 -2.843 3.201 10.320 1.00 0.00 C ATOM 283 C PRO A 19 -1.391 2.643 10.084 1.00 0.00 C ATOM 284 O PRO A 19 -0.829 2.056 11.009 1.00 0.00 O ATOM 285 CB PRO A 19 -2.896 4.704 10.583 1.00 0.00 C ATOM 286 CG PRO A 19 -3.062 4.839 12.095 1.00 0.00 C ATOM 287 CD PRO A 19 -3.879 3.611 12.490 1.00 0.00 C ATOM 0 HA PRO A 19 -3.319 2.939 9.375 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.985 5.196 10.241 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.728 5.168 10.052 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.097 4.856 12.602 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.577 5.763 12.359 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.608 3.263 13.487 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.945 3.838 12.510 1.00 0.00 H new ATOM 295 N GLN A 20 -0.693 2.716 8.920 1.00 0.00 N ATOM 296 CA GLN A 20 -1.005 3.591 7.728 1.00 0.00 C ATOM 297 C GLN A 20 -2.189 3.033 6.884 1.00 0.00 C ATOM 298 O GLN A 20 -3.122 3.800 6.626 1.00 0.00 O ATOM 299 CB GLN A 20 0.222 4.006 6.838 1.00 0.00 C ATOM 300 CG GLN A 20 1.604 4.273 7.507 1.00 0.00 C ATOM 301 CD GLN A 20 2.589 3.090 7.459 1.00 0.00 C ATOM 302 OE1 GLN A 20 2.417 2.080 8.305 1.00 0.00 O flip ATOM 303 NE2 GLN A 20 3.514 3.079 6.649 1.00 0.00 N flip ATOM 0 H GLN A 20 0.140 2.148 8.767 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.323 4.533 8.175 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.366 3.222 6.095 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.058 4.910 6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.067 5.132 7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.440 4.548 8.549 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.637 3.860 6.004 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.159 2.289 6.622 1.00 0.00 H new ATOM 312 N LEU A 21 -2.139 1.744 6.468 1.00 0.00 N ATOM 313 CA LEU A 21 -3.076 1.152 5.467 1.00 0.00 C ATOM 314 C LEU A 21 -3.976 0.109 6.134 1.00 0.00 C ATOM 315 O LEU A 21 -3.657 -0.559 7.117 1.00 0.00 O ATOM 316 CB LEU A 21 -2.328 0.549 4.233 1.00 0.00 C ATOM 317 CG LEU A 21 -1.584 1.520 3.242 1.00 0.00 C ATOM 318 CD1 LEU A 21 -0.557 0.758 2.382 1.00 0.00 C ATOM 319 CD2 LEU A 21 -2.524 2.347 2.320 1.00 0.00 C ATOM 320 OXT LEU A 21 -5.182 0.006 5.494 1.00 0.00 O ATOM 0 H LEU A 21 -1.448 1.079 6.815 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.700 1.960 5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.594 -0.163 4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.055 -0.019 3.653 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.076 2.237 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.059 1.455 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.183 0.288 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.068 -0.009 1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.926 2.988 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.123 1.671 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.183 2.963 2.931 1.00 0.00 H new