USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.0299 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.259 1.746 -3.795 1.00 0.00 N ATOM 2 CA CYS A 1 -1.466 2.332 -4.330 1.00 0.00 C ATOM 3 C CYS A 1 -2.419 1.215 -4.662 1.00 0.00 C ATOM 4 O CYS A 1 -2.724 0.972 -5.830 1.00 0.00 O ATOM 5 CB CYS A 1 -1.227 3.129 -5.647 1.00 0.00 C ATOM 6 SG CYS A 1 -0.278 4.675 -5.477 1.00 0.00 S ATOM 0 H3 CYS A 1 0.417 2.500 -3.557 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.851 3.020 -3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.707 2.481 -6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.196 3.366 -6.087 1.00 0.00 H new ATOM 11 N VAL A 2 -2.936 0.520 -3.627 1.00 0.00 N ATOM 12 CA VAL A 2 -4.051 -0.392 -3.759 1.00 0.00 C ATOM 13 C VAL A 2 -4.950 -0.017 -2.613 1.00 0.00 C ATOM 14 O VAL A 2 -4.772 1.042 -2.012 1.00 0.00 O ATOM 15 CB VAL A 2 -3.681 -1.876 -3.735 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.983 -2.243 -5.063 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.787 -2.200 -2.525 1.00 0.00 C ATOM 0 H VAL A 2 -2.576 0.589 -2.675 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.519 -0.290 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.587 -2.474 -3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.716 -3.300 -5.054 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.659 -2.047 -5.896 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.081 -1.642 -5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.538 -3.261 -2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.871 -1.612 -2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.318 -1.957 -1.605 1.00 0.00 H new ATOM 27 N TRP A 3 -5.959 -0.857 -2.286 1.00 0.00 N ATOM 28 CA TRP A 3 -6.806 -0.605 -1.153 1.00 0.00 C ATOM 29 C TRP A 3 -7.083 -1.935 -0.518 1.00 0.00 C ATOM 30 O TRP A 3 -7.212 -2.951 -1.200 1.00 0.00 O ATOM 31 CB TRP A 3 -8.123 0.118 -1.525 1.00 0.00 C ATOM 32 CG TRP A 3 -8.888 0.661 -0.332 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.076 0.236 0.188 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.418 1.717 0.524 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.394 0.966 1.310 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.386 1.880 1.541 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.267 2.502 0.493 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.215 2.833 2.539 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.094 3.456 1.503 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.055 3.620 2.512 1.00 0.00 C ATOM 0 H TRP A 3 -6.186 -1.706 -2.804 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.299 0.071 -0.465 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.895 0.941 -2.202 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.764 -0.575 -2.070 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.680 -0.560 -0.223 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.234 0.851 1.876 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.530 2.378 -0.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.956 2.963 3.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.208 4.074 1.505 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.899 4.364 3.279 1.00 0.00 H new ATOM 51 N GLY A 4 -7.160 -1.937 0.833 1.00 0.00 N ATOM 52 CA GLY A 4 -7.436 -3.109 1.625 1.00 0.00 C ATOM 53 C GLY A 4 -6.152 -3.824 1.907 1.00 0.00 C ATOM 54 O GLY A 4 -6.023 -5.011 1.612 1.00 0.00 O ATOM 0 H GLY A 4 -7.026 -1.095 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.921 -2.826 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.124 -3.767 1.095 1.00 0.00 H new ATOM 58 N GLY A 5 -5.171 -3.101 2.492 1.00 0.00 N ATOM 59 CA GLY A 5 -3.873 -3.642 2.790 1.00 0.00 C ATOM 60 C GLY A 5 -3.459 -3.135 4.130 1.00 0.00 C ATOM 61 O GLY A 5 -4.118 -2.283 4.726 1.00 0.00 O ATOM 0 H GLY A 5 -5.281 -2.124 2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.905 -4.732 2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.152 -3.343 2.030 1.00 0.00 H new ATOM 65 N ASP A 6 -2.332 -3.683 4.635 1.00 0.00 N ATOM 66 CA ASP A 6 -1.821 -3.423 5.956 1.00 0.00 C ATOM 67 C ASP A 6 -0.807 -2.310 5.874 1.00 0.00 C ATOM 68 O ASP A 6 -0.727 -1.469 6.768 1.00 0.00 O ATOM 69 CB ASP A 6 -1.147 -4.700 6.536 1.00 0.00 C ATOM 70 CG ASP A 6 -0.767 -4.538 8.012 1.00 0.00 C ATOM 71 OD1 ASP A 6 -1.692 -4.315 8.839 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.448 -4.639 8.328 1.00 0.00 O ATOM 0 H ASP A 6 -1.753 -4.333 4.103 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.643 -3.135 6.612 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.825 -5.547 6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.253 -4.932 5.956 1.00 0.00 H new ATOM 77 N CYS A 7 0.000 -2.305 4.790 1.00 0.00 N ATOM 78 CA CYS A 7 1.161 -1.456 4.646 1.00 0.00 C ATOM 79 C CYS A 7 0.782 -0.348 3.697 1.00 0.00 C ATOM 80 O CYS A 7 -0.397 -0.011 3.606 1.00 0.00 O ATOM 81 CB CYS A 7 2.425 -2.265 4.235 1.00 0.00 C ATOM 82 SG CYS A 7 2.108 -3.526 2.964 1.00 0.00 S ATOM 0 H CYS A 7 -0.157 -2.911 3.984 1.00 0.00 H new ATOM 0 HA CYS A 7 1.451 -1.010 5.597 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.183 -1.574 3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.838 -2.750 5.120 1.00 0.00 H new ATOM 87 N THR A 8 1.767 0.290 3.022 1.00 0.00 N ATOM 88 CA THR A 8 1.555 1.512 2.277 1.00 0.00 C ATOM 89 C THR A 8 2.358 1.369 1.012 1.00 0.00 C ATOM 90 O THR A 8 3.448 0.800 1.045 1.00 0.00 O ATOM 91 CB THR A 8 2.021 2.740 3.062 1.00 0.00 C ATOM 92 OG1 THR A 8 1.397 2.768 4.341 1.00 0.00 O ATOM 93 CG2 THR A 8 1.675 4.052 2.335 1.00 0.00 C ATOM 0 H THR A 8 2.729 -0.046 2.991 1.00 0.00 H new ATOM 0 HA THR A 8 0.494 1.660 2.075 1.00 0.00 H new ATOM 0 HB THR A 8 3.104 2.662 3.159 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.702 3.556 4.837 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.023 4.899 2.927 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.161 4.066 1.359 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.595 4.121 2.203 1.00 0.00 H new ATOM 101 N ASP A 9 1.848 1.901 -0.140 1.00 0.00 N ATOM 102 CA ASP A 9 2.648 2.083 -1.336 1.00 0.00 C ATOM 103 C ASP A 9 3.265 3.450 -1.164 1.00 0.00 C ATOM 104 O ASP A 9 4.235 3.596 -0.421 1.00 0.00 O ATOM 105 CB ASP A 9 1.931 1.856 -2.725 1.00 0.00 C ATOM 106 CG ASP A 9 0.534 2.414 -2.924 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.128 3.402 -2.316 1.00 0.00 O ATOM 0 H ASP A 9 0.879 2.204 -0.239 1.00 0.00 H new ATOM 0 HA ASP A 9 3.392 1.290 -1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.570 2.280 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.886 0.781 -2.902 1.00 0.00 H new ATOM 112 N PHE A 10 2.671 4.478 -1.799 1.00 0.00 N ATOM 113 CA PHE A 10 2.947 5.869 -1.565 1.00 0.00 C ATOM 114 C PHE A 10 1.956 6.313 -0.530 1.00 0.00 C ATOM 115 O PHE A 10 0.839 5.803 -0.469 1.00 0.00 O ATOM 116 CB PHE A 10 2.726 6.735 -2.826 1.00 0.00 C ATOM 117 CG PHE A 10 3.804 6.442 -3.833 1.00 0.00 C ATOM 118 CD1 PHE A 10 5.041 7.107 -3.762 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.601 5.490 -4.848 1.00 0.00 C ATOM 120 CE1 PHE A 10 6.053 6.829 -4.689 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.611 5.210 -5.775 1.00 0.00 C ATOM 122 CZ PHE A 10 5.839 5.880 -5.696 1.00 0.00 C ATOM 0 H PHE A 10 1.959 4.334 -2.515 1.00 0.00 H new ATOM 0 HA PHE A 10 3.988 5.986 -1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.746 6.527 -3.256 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.739 7.792 -2.561 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.212 7.838 -2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.657 4.970 -4.913 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.999 7.347 -4.627 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.444 4.478 -6.551 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.619 5.665 -6.411 1.00 0.00 H new ATOM 132 N LEU A 11 2.364 7.277 0.329 1.00 0.00 N ATOM 133 CA LEU A 11 1.542 7.758 1.411 1.00 0.00 C ATOM 134 C LEU A 11 0.648 8.832 0.863 1.00 0.00 C ATOM 135 O LEU A 11 1.118 9.793 0.255 1.00 0.00 O ATOM 136 CB LEU A 11 2.382 8.319 2.584 1.00 0.00 C ATOM 137 CG LEU A 11 1.580 8.749 3.838 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.799 7.581 4.477 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.502 9.421 4.873 1.00 0.00 C ATOM 0 H LEU A 11 3.277 7.729 0.272 1.00 0.00 H new ATOM 0 HA LEU A 11 0.963 6.926 1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.108 7.562 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.947 9.179 2.224 1.00 0.00 H new ATOM 0 HG LEU A 11 0.839 9.475 3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.256 7.941 5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.092 7.176 3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.496 6.800 4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.917 9.715 5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.280 8.720 5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.962 10.304 4.431 1.00 0.00 H new ATOM 151 N GLY A 12 -0.681 8.653 1.050 1.00 0.00 N ATOM 152 CA GLY A 12 -1.692 9.541 0.533 1.00 0.00 C ATOM 153 C GLY A 12 -2.401 8.877 -0.609 1.00 0.00 C ATOM 154 O GLY A 12 -3.531 9.239 -0.934 1.00 0.00 O ATOM 0 H GLY A 12 -1.064 7.868 1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.404 9.796 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.237 10.474 0.200 1.00 0.00 H new ATOM 158 N CYS A 13 -1.741 7.883 -1.255 1.00 0.00 N ATOM 159 CA CYS A 13 -2.258 7.182 -2.403 1.00 0.00 C ATOM 160 C CYS A 13 -3.140 6.065 -1.911 1.00 0.00 C ATOM 161 O CYS A 13 -4.354 6.094 -2.102 1.00 0.00 O ATOM 162 CB CYS A 13 -1.120 6.613 -3.287 1.00 0.00 C ATOM 163 SG CYS A 13 -1.673 6.043 -4.924 1.00 0.00 S ATOM 0 H CYS A 13 -0.818 7.558 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.825 7.878 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.357 7.381 -3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.648 5.781 -2.764 1.00 0.00 H new ATOM 168 N GLY A 14 -2.532 5.058 -1.249 1.00 0.00 N ATOM 169 CA GLY A 14 -3.286 3.945 -0.737 1.00 0.00 C ATOM 170 C GLY A 14 -2.347 3.064 0.016 1.00 0.00 C ATOM 171 O GLY A 14 -1.243 3.469 0.375 1.00 0.00 O ATOM 0 H GLY A 14 -1.529 5.012 -1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.087 4.294 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.755 3.394 -1.552 1.00 0.00 H new ATOM 175 N THR A 15 -2.785 1.811 0.279 1.00 0.00 N ATOM 176 CA THR A 15 -2.085 0.820 1.010 1.00 0.00 C ATOM 177 C THR A 15 -1.214 0.037 0.054 1.00 0.00 C ATOM 178 O THR A 15 -1.104 0.379 -1.120 1.00 0.00 O ATOM 179 CB THR A 15 -3.104 -0.086 1.677 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.037 -0.629 0.748 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.864 0.707 2.762 1.00 0.00 C ATOM 0 H THR A 15 -3.693 1.482 -0.048 1.00 0.00 H new ATOM 0 HA THR A 15 -1.450 1.268 1.774 1.00 0.00 H new ATOM 0 HB THR A 15 -2.560 -0.919 2.122 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.894 -0.783 1.197 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.596 0.057 3.242 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.158 1.071 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.375 1.553 2.303 1.00 0.00 H new ATOM 189 N ALA A 16 -0.574 -1.043 0.548 1.00 0.00 N ATOM 190 CA ALA A 16 0.116 -1.991 -0.285 1.00 0.00 C ATOM 191 C ALA A 16 -0.249 -3.338 0.247 1.00 0.00 C ATOM 192 O ALA A 16 -0.716 -3.471 1.378 1.00 0.00 O ATOM 193 CB ALA A 16 1.647 -1.834 -0.292 1.00 0.00 C ATOM 0 H ALA A 16 -0.534 -1.263 1.543 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.185 -1.834 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.087 -2.588 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.909 -0.841 -0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.031 -1.962 0.720 1.00 0.00 H new ATOM 199 N TRP A 17 -0.049 -4.374 -0.594 1.00 0.00 N ATOM 200 CA TRP A 17 -0.293 -5.751 -0.251 1.00 0.00 C ATOM 201 C TRP A 17 1.067 -6.362 -0.110 1.00 0.00 C ATOM 202 O TRP A 17 1.470 -6.745 0.988 1.00 0.00 O ATOM 203 CB TRP A 17 -1.115 -6.497 -1.332 1.00 0.00 C ATOM 204 CG TRP A 17 -2.528 -5.960 -1.518 1.00 0.00 C ATOM 205 CD1 TRP A 17 -3.365 -5.389 -0.600 1.00 0.00 C ATOM 206 CD2 TRP A 17 -3.239 -5.954 -2.770 1.00 0.00 C ATOM 207 NE1 TRP A 17 -4.553 -5.028 -1.191 1.00 0.00 N ATOM 208 CE2 TRP A 17 -4.502 -5.368 -2.525 1.00 0.00 C ATOM 209 CE3 TRP A 17 -2.888 -6.396 -4.043 1.00 0.00 C ATOM 210 CZ2 TRP A 17 -5.431 -5.216 -3.548 1.00 0.00 C ATOM 211 CZ3 TRP A 17 -3.824 -6.238 -5.075 1.00 0.00 C ATOM 212 CH2 TRP A 17 -5.077 -5.656 -4.831 1.00 0.00 C ATOM 0 H TRP A 17 0.295 -4.251 -1.547 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.886 -5.823 0.661 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.586 -6.435 -2.283 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.171 -7.553 -1.067 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.127 -5.242 0.443 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -5.341 -4.583 -0.720 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -1.924 -6.847 -4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.397 -4.772 -3.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.577 -6.569 -6.073 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.779 -5.545 -5.644 1.00 0.00 H new ATOM 223 N ILE A 18 1.821 -6.427 -1.235 1.00 0.00 N ATOM 224 CA ILE A 18 3.184 -6.896 -1.266 1.00 0.00 C ATOM 225 C ILE A 18 4.029 -5.683 -0.985 1.00 0.00 C ATOM 226 O ILE A 18 3.983 -4.696 -1.719 1.00 0.00 O ATOM 227 CB ILE A 18 3.577 -7.529 -2.598 1.00 0.00 C ATOM 228 CG1 ILE A 18 2.590 -8.673 -2.951 1.00 0.00 C ATOM 229 CG2 ILE A 18 5.042 -8.024 -2.522 1.00 0.00 C ATOM 230 CD1 ILE A 18 2.856 -9.337 -4.306 1.00 0.00 C ATOM 0 H ILE A 18 1.471 -6.144 -2.150 1.00 0.00 H new ATOM 0 HA ILE A 18 3.324 -7.689 -0.531 1.00 0.00 H new ATOM 0 HB ILE A 18 3.516 -6.790 -3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.638 -9.433 -2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.575 -8.276 -2.947 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.323 -8.476 -3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.700 -7.181 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.135 -8.764 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.122 -10.125 -4.475 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.778 -8.592 -5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.858 -9.767 -4.310 1.00 0.00 H new ATOM 242 N CYS A 19 4.791 -5.735 0.129 1.00 0.00 N ATOM 243 CA CYS A 19 5.578 -4.627 0.597 1.00 0.00 C ATOM 244 C CYS A 19 6.743 -5.217 1.338 1.00 0.00 C ATOM 245 O CYS A 19 6.772 -6.415 1.620 1.00 0.00 O ATOM 246 CB CYS A 19 4.765 -3.674 1.516 1.00 0.00 C ATOM 247 SG CYS A 19 3.855 -4.545 2.836 1.00 0.00 S ATOM 0 H CYS A 19 4.862 -6.565 0.718 1.00 0.00 H new ATOM 0 HA CYS A 19 5.905 -4.017 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.443 -2.951 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.058 -3.110 0.908 1.00 0.00 H new ATOM 252 N VAL A 20 7.744 -4.367 1.666 1.00 0.00 N ATOM 253 CA VAL A 20 8.909 -4.756 2.423 1.00 0.00 C ATOM 254 C VAL A 20 8.528 -4.805 3.917 1.00 0.00 C ATOM 255 O VAL A 20 8.838 -5.844 4.562 1.00 0.00 O ATOM 256 CB VAL A 20 10.116 -3.857 2.154 1.00 0.00 C ATOM 257 CG1 VAL A 20 9.822 -2.371 2.458 1.00 0.00 C ATOM 258 CG2 VAL A 20 11.350 -4.389 2.914 1.00 0.00 C ATOM 259 OXT VAL A 20 7.910 -3.832 4.422 1.00 0.00 O ATOM 0 H VAL A 20 7.745 -3.383 1.398 1.00 0.00 H new ATOM 0 HA VAL A 20 9.227 -5.748 2.101 1.00 0.00 H new ATOM 0 HB VAL A 20 10.338 -3.893 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.711 -1.775 2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.000 -2.027 1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.548 -2.262 3.507 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.205 -3.743 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.142 -4.399 3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.575 -5.401 2.579 1.00 0.00 H new TER 269 VAL A 20