USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 65 GLN :FLIP amide:sc= -0.525 F(o=-2.3!,f=-0.56) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.039 K(o=-0.56,f=-1.6) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0643 USER MOD ----------------------------------------------------------------- ATOM 35 N ASP A 52 4.103 -0.472 3.758 1.00 1.00 N ATOM 36 CA ASP A 52 4.170 -1.906 4.207 1.00 1.00 C ATOM 37 C ASP A 52 2.779 -2.478 4.519 1.00 1.00 C ATOM 38 O ASP A 52 2.605 -3.220 5.465 1.00 1.00 O ATOM 39 CB ASP A 52 5.070 -1.983 5.471 1.00 1.00 C ATOM 40 CG ASP A 52 4.400 -1.269 6.673 1.00 1.00 C ATOM 41 OD1 ASP A 52 4.021 -0.119 6.479 1.00 1.00 O ATOM 42 OD2 ASP A 52 4.305 -1.903 7.711 1.00 1.00 O ATOM 0 HA ASP A 52 4.588 -2.505 3.398 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.261 -3.026 5.723 1.00 1.00 H new ATOM 0 HB3 ASP A 52 6.036 -1.523 5.263 1.00 1.00 H new ATOM 47 N THR A 53 1.813 -2.128 3.720 1.00 1.00 N ATOM 48 CA THR A 53 0.418 -2.622 3.929 1.00 1.00 C ATOM 49 C THR A 53 0.188 -3.993 3.389 1.00 1.00 C ATOM 50 O THR A 53 -0.489 -4.846 3.935 1.00 1.00 O ATOM 51 CB THR A 53 -0.506 -1.600 3.266 1.00 1.00 C ATOM 52 OG1 THR A 53 0.122 -1.440 1.994 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.362 -0.217 3.928 1.00 1.00 C ATOM 0 H THR A 53 1.929 -1.510 2.917 1.00 1.00 H new ATOM 0 HA THR A 53 0.218 -2.713 4.997 1.00 1.00 H new ATOM 0 HB THR A 53 -1.550 -1.913 3.291 1.00 1.00 H new ATOM 0 HG1 THR A 53 -0.385 -0.796 1.457 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.030 0.492 3.438 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.622 -0.290 4.984 1.00 1.00 H new ATOM 0 HG23 THR A 53 0.668 0.127 3.831 1.00 1.00 H new ATOM 61 N TRP A 54 0.811 -4.133 2.279 1.00 1.00 N ATOM 62 CA TRP A 54 0.732 -5.405 1.544 1.00 1.00 C ATOM 63 C TRP A 54 1.004 -6.664 2.369 1.00 1.00 C ATOM 64 O TRP A 54 0.614 -7.746 1.968 1.00 1.00 O ATOM 65 CB TRP A 54 1.703 -5.316 0.363 1.00 1.00 C ATOM 66 CG TRP A 54 1.204 -4.164 -0.506 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.688 -2.882 -0.565 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.159 -4.203 -1.390 1.00 1.00 C ATOM 69 NE1 TRP A 54 1.010 -2.159 -1.417 1.00 1.00 N ATOM 70 CE2 TRP A 54 0.081 -2.925 -1.933 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.736 -5.189 -1.789 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -0.898 -2.633 -2.877 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.716 -4.900 -2.734 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.797 -3.619 -3.278 1.00 1.00 C ATOM 0 H TRP A 54 1.382 -3.412 1.838 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.303 -5.524 1.224 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.721 -5.132 0.708 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.720 -6.250 -0.199 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.521 -2.517 0.017 1.00 1.00 H new ATOM 0 HE1 TRP A 54 1.174 -1.177 -1.640 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.671 -6.180 -1.365 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -0.961 -1.641 -3.299 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.411 -5.666 -3.045 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.557 -3.391 -4.011 1.00 1.00 H new ATOM 85 N ALA A 55 1.651 -6.507 3.495 1.00 1.00 N ATOM 86 CA ALA A 55 1.933 -7.715 4.334 1.00 1.00 C ATOM 87 C ALA A 55 0.597 -8.296 4.817 1.00 1.00 C ATOM 88 O ALA A 55 0.442 -9.492 4.974 1.00 1.00 O ATOM 89 CB ALA A 55 2.799 -7.306 5.539 1.00 1.00 C ATOM 0 H ALA A 55 1.990 -5.619 3.865 1.00 1.00 H new ATOM 0 HA ALA A 55 2.469 -8.465 3.753 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.006 -8.183 6.152 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.738 -6.881 5.185 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.267 -6.564 6.135 1.00 1.00 H new ATOM 95 N GLY A 56 -0.342 -7.409 5.027 1.00 1.00 N ATOM 96 CA GLY A 56 -1.687 -7.848 5.501 1.00 1.00 C ATOM 97 C GLY A 56 -2.293 -8.604 4.336 1.00 1.00 C ATOM 98 O GLY A 56 -2.718 -9.732 4.462 1.00 1.00 O ATOM 0 H GLY A 56 -0.235 -6.404 4.891 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.605 -8.484 6.383 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.304 -6.994 5.780 1.00 1.00 H new ATOM 102 N VAL A 57 -2.298 -7.940 3.215 1.00 1.00 N ATOM 103 CA VAL A 57 -2.851 -8.522 1.971 1.00 1.00 C ATOM 104 C VAL A 57 -2.309 -9.931 1.735 1.00 1.00 C ATOM 105 O VAL A 57 -3.060 -10.861 1.496 1.00 1.00 O ATOM 106 CB VAL A 57 -2.470 -7.566 0.827 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.806 -8.208 -0.532 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.256 -6.239 0.968 1.00 1.00 C ATOM 0 H VAL A 57 -1.931 -6.994 3.111 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.934 -8.624 2.035 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.400 -7.367 0.880 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.533 -7.524 -1.335 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.249 -9.138 -0.643 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.875 -8.417 -0.581 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.982 -5.566 0.155 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.326 -6.443 0.925 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.014 -5.772 1.923 1.00 1.00 H new ATOM 118 N GLU A 58 -1.012 -10.067 1.813 1.00 1.00 N ATOM 119 CA GLU A 58 -0.473 -11.432 1.581 1.00 1.00 C ATOM 120 C GLU A 58 -1.024 -12.448 2.567 1.00 1.00 C ATOM 121 O GLU A 58 -1.128 -13.611 2.250 1.00 1.00 O ATOM 122 CB GLU A 58 1.071 -11.442 1.695 1.00 1.00 C ATOM 123 CG GLU A 58 1.676 -11.737 0.305 1.00 1.00 C ATOM 124 CD GLU A 58 2.932 -12.624 0.464 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.733 -13.818 0.659 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.008 -12.057 0.383 1.00 1.00 O ATOM 0 H GLU A 58 -0.334 -9.332 2.017 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.784 -11.711 0.574 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.427 -10.480 2.064 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.391 -12.197 2.413 1.00 1.00 H new ATOM 0 HG2 GLU A 58 0.941 -12.239 -0.324 1.00 1.00 H new ATOM 0 HG3 GLU A 58 1.938 -10.804 -0.194 1.00 1.00 H new ATOM 133 N ALA A 59 -1.397 -12.017 3.733 1.00 1.00 N ATOM 134 CA ALA A 59 -1.929 -13.017 4.714 1.00 1.00 C ATOM 135 C ALA A 59 -3.265 -13.574 4.230 1.00 1.00 C ATOM 136 O ALA A 59 -3.728 -14.607 4.671 1.00 1.00 O ATOM 137 CB ALA A 59 -2.092 -12.323 6.075 1.00 1.00 C ATOM 0 H ALA A 59 -1.363 -11.049 4.051 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.235 -13.852 4.809 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.479 -13.036 6.803 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.125 -11.950 6.411 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.788 -11.490 5.978 1.00 1.00 H new ATOM 143 N ILE A 60 -3.837 -12.856 3.313 1.00 1.00 N ATOM 144 CA ILE A 60 -5.147 -13.251 2.734 1.00 1.00 C ATOM 145 C ILE A 60 -4.880 -14.135 1.533 1.00 1.00 C ATOM 146 O ILE A 60 -5.396 -15.231 1.426 1.00 1.00 O ATOM 147 CB ILE A 60 -5.901 -11.966 2.311 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.667 -10.866 3.389 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.405 -12.288 2.200 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.239 -9.533 2.941 1.00 1.00 C ATOM 0 H ILE A 60 -3.446 -11.995 2.932 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.756 -13.797 3.455 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.536 -11.608 1.348 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.131 -11.168 4.328 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.599 -10.761 3.581 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.948 -11.391 1.903 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.556 -13.068 1.454 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.775 -12.633 3.165 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.062 -8.783 3.712 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.755 -9.222 2.015 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.311 -9.635 2.774 1.00 1.00 H new ATOM 162 N ILE A 61 -4.056 -13.634 0.652 1.00 1.00 N ATOM 163 CA ILE A 61 -3.749 -14.436 -0.558 1.00 1.00 C ATOM 164 C ILE A 61 -3.119 -15.748 -0.110 1.00 1.00 C ATOM 165 O ILE A 61 -3.368 -16.767 -0.721 1.00 1.00 O ATOM 166 CB ILE A 61 -2.832 -13.567 -1.475 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.425 -13.472 -0.975 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.426 -12.150 -1.668 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.647 -14.668 -1.485 1.00 1.00 C ATOM 0 H ILE A 61 -3.594 -12.727 0.717 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.633 -14.698 -1.139 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.795 -14.077 -2.438 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.963 -12.546 -1.319 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.412 -13.449 0.115 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.769 -11.564 -2.311 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.410 -12.228 -2.130 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.518 -11.659 -0.699 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.381 -14.612 -1.128 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.109 -15.585 -1.119 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.653 -14.668 -2.575 1.00 1.00 H new ATOM 181 N ARG A 62 -2.339 -15.701 0.942 1.00 1.00 N ATOM 182 CA ARG A 62 -1.665 -16.926 1.476 1.00 1.00 C ATOM 183 C ARG A 62 -2.649 -18.068 1.672 1.00 1.00 C ATOM 184 O ARG A 62 -2.252 -19.215 1.671 1.00 1.00 O ATOM 185 CB ARG A 62 -1.005 -16.599 2.823 1.00 1.00 C ATOM 186 CG ARG A 62 0.353 -15.892 2.651 1.00 1.00 C ATOM 187 CD ARG A 62 1.457 -16.889 2.317 1.00 1.00 C ATOM 188 NE ARG A 62 2.745 -16.181 2.568 1.00 1.00 N ATOM 189 CZ ARG A 62 3.390 -16.405 3.681 1.00 1.00 C ATOM 190 NH1 ARG A 62 2.734 -16.350 4.806 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.663 -16.677 3.631 1.00 1.00 N ATOM 0 H ARG A 62 -2.137 -14.848 1.463 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.917 -17.240 0.748 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.671 -15.964 3.407 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.864 -17.520 3.389 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.280 -15.147 1.858 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.607 -15.358 3.567 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.376 -17.782 2.937 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.387 -17.214 1.279 1.00 1.00 H new ATOM 0 HE ARG A 62 3.118 -15.529 1.878 1.00 1.00 H new ATOM 0 HH11 ARG A 62 1.737 -16.135 4.805 1.00 1.00 H new ATOM 0 HH12 ARG A 62 3.218 -16.522 5.687 1.00 1.00 H new ATOM 0 HH21 ARG A 62 5.142 -16.713 2.731 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.181 -16.854 4.492 1.00 1.00 H new ATOM 205 N ILE A 63 -3.901 -17.735 1.844 1.00 1.00 N ATOM 206 CA ILE A 63 -4.906 -18.815 2.039 1.00 1.00 C ATOM 207 C ILE A 63 -5.997 -18.808 0.948 1.00 1.00 C ATOM 208 O ILE A 63 -6.406 -19.843 0.460 1.00 1.00 O ATOM 209 CB ILE A 63 -5.459 -18.611 3.470 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.547 -19.638 3.749 1.00 1.00 C ATOM 211 CG2 ILE A 63 -6.031 -17.211 3.668 1.00 1.00 C ATOM 212 CD1 ILE A 63 -6.588 -19.938 5.244 1.00 1.00 C ATOM 0 H ILE A 63 -4.264 -16.782 1.858 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.459 -19.804 1.940 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.628 -18.737 4.164 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.514 -19.260 3.416 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -6.352 -20.552 3.188 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.408 -17.112 4.686 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.249 -16.471 3.497 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.846 -17.048 2.962 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -7.367 -20.673 5.446 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -5.624 -20.334 5.562 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.803 -19.021 5.793 1.00 1.00 H new ATOM 224 N LEU A 64 -6.406 -17.625 0.587 1.00 1.00 N ATOM 225 CA LEU A 64 -7.461 -17.402 -0.441 1.00 1.00 C ATOM 226 C LEU A 64 -7.116 -18.073 -1.756 1.00 1.00 C ATOM 227 O LEU A 64 -7.653 -19.113 -2.094 1.00 1.00 O ATOM 228 CB LEU A 64 -7.629 -15.861 -0.604 1.00 1.00 C ATOM 229 CG LEU A 64 -8.660 -15.516 -1.709 1.00 1.00 C ATOM 230 CD1 LEU A 64 -10.063 -16.035 -1.341 1.00 1.00 C ATOM 231 CD2 LEU A 64 -8.728 -13.987 -1.923 1.00 1.00 C ATOM 0 H LEU A 64 -6.033 -16.762 0.983 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.401 -17.852 -0.121 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.950 -15.427 0.343 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.666 -15.413 -0.850 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.333 -16.002 -2.628 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.765 -15.779 -2.134 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -10.030 -17.118 -1.221 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -10.387 -15.576 -0.407 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -9.456 -13.761 -2.702 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -9.028 -13.503 -0.994 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -7.748 -13.618 -2.224 1.00 1.00 H new ATOM 243 N GLN A 65 -6.211 -17.488 -2.492 1.00 1.00 N ATOM 244 CA GLN A 65 -5.889 -18.155 -3.776 1.00 1.00 C ATOM 245 C GLN A 65 -5.071 -19.371 -3.487 1.00 1.00 C ATOM 246 O GLN A 65 -4.808 -20.118 -4.399 1.00 1.00 O ATOM 247 CB GLN A 65 -5.100 -17.192 -4.725 1.00 1.00 C ATOM 248 CG GLN A 65 -4.986 -17.807 -6.179 1.00 1.00 C ATOM 249 CD GLN A 65 -3.601 -18.394 -6.523 1.00 1.00 C ATOM 250 OE1 GLN A 65 -2.847 -18.954 -5.627 1.00 1.00 O flip ATOM 251 NE2 GLN A 65 -3.180 -18.350 -7.658 1.00 1.00 N flip ATOM 0 H GLN A 65 -5.708 -16.627 -2.276 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.815 -18.434 -4.279 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.604 -16.227 -4.772 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -4.103 -17.012 -4.322 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -5.735 -18.591 -6.287 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -5.228 -17.032 -6.907 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -3.740 -17.919 -8.393 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.265 -18.744 -7.878 1.00 1.00 H new ATOM 260 N GLN A 66 -4.685 -19.594 -2.268 1.00 1.00 N ATOM 261 CA GLN A 66 -3.865 -20.824 -2.056 1.00 1.00 C ATOM 262 C GLN A 66 -4.776 -22.028 -1.960 1.00 1.00 C ATOM 263 O GLN A 66 -4.371 -23.120 -2.304 1.00 1.00 O ATOM 264 CB GLN A 66 -3.024 -20.617 -0.781 1.00 1.00 C ATOM 265 CG GLN A 66 -1.530 -20.381 -1.193 1.00 1.00 C ATOM 266 CD GLN A 66 -1.427 -19.353 -2.331 1.00 1.00 C ATOM 267 OE1 GLN A 66 -1.123 -19.679 -3.461 1.00 1.00 O ATOM 268 NE2 GLN A 66 -1.676 -18.107 -2.103 1.00 1.00 N ATOM 0 H GLN A 66 -4.883 -19.020 -1.448 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.189 -21.005 -2.892 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.399 -19.763 -0.216 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.103 -21.489 -0.131 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -0.962 -20.032 -0.331 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.083 -21.324 -1.508 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -1.934 -17.802 -1.165 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -1.615 -17.428 -2.861 1.00 1.00 H new ATOM 277 N LEU A 67 -5.987 -21.814 -1.519 1.00 1.00 N ATOM 278 CA LEU A 67 -6.892 -22.990 -1.419 1.00 1.00 C ATOM 279 C LEU A 67 -7.596 -23.106 -2.764 1.00 1.00 C ATOM 280 O LEU A 67 -7.978 -24.168 -3.214 1.00 1.00 O ATOM 281 CB LEU A 67 -7.858 -22.748 -0.207 1.00 1.00 C ATOM 282 CG LEU A 67 -8.825 -21.536 -0.306 1.00 1.00 C ATOM 283 CD1 LEU A 67 -10.035 -21.857 -1.212 1.00 1.00 C ATOM 284 CD2 LEU A 67 -9.377 -21.235 1.111 1.00 1.00 C ATOM 0 H LEU A 67 -6.375 -20.915 -1.235 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.382 -23.934 -1.226 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.456 -23.648 -0.066 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -7.251 -22.625 0.690 1.00 1.00 H new ATOM 0 HG LEU A 67 -8.275 -20.692 -0.722 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.693 -20.989 -1.261 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.684 -22.103 -2.214 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.583 -22.705 -0.801 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -10.059 -20.386 1.063 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.910 -22.108 1.487 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -8.550 -20.999 1.781 1.00 1.00 H new