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 -160:sc= 0.038 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.503 1.938 -3.906 1.00 0.00 N ATOM 2 CA CYS A 1 -1.715 2.556 -4.393 1.00 0.00 C ATOM 3 C CYS A 1 -2.694 1.465 -4.731 1.00 0.00 C ATOM 4 O CYS A 1 -3.049 1.274 -5.894 1.00 0.00 O ATOM 5 CB CYS A 1 -1.496 3.386 -5.694 1.00 0.00 C ATOM 6 SG CYS A 1 -0.523 4.913 -5.508 1.00 0.00 S ATOM 0 H3 CYS A 1 0.190 2.675 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.070 3.227 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.002 2.750 -6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.472 3.647 -6.104 1.00 0.00 H new ATOM 11 N VAL A 2 -3.180 0.734 -3.705 1.00 0.00 N ATOM 12 CA VAL A 2 -4.312 -0.158 -3.831 1.00 0.00 C ATOM 13 C VAL A 2 -5.165 0.186 -2.640 1.00 0.00 C ATOM 14 O VAL A 2 -4.929 1.202 -1.987 1.00 0.00 O ATOM 15 CB VAL A 2 -3.966 -1.648 -3.874 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.290 -1.964 -5.225 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.061 -2.040 -2.690 1.00 0.00 C ATOM 0 H VAL A 2 -2.782 0.759 -2.766 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.810 -0.013 -4.790 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.879 -2.236 -3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.039 -3.024 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.973 -1.720 -6.039 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.381 -1.371 -5.324 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.830 -3.104 -2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.136 -1.465 -2.733 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.576 -1.828 -1.753 1.00 0.00 H new ATOM 27 N TRP A 3 -6.194 -0.635 -2.331 1.00 0.00 N ATOM 28 CA TRP A 3 -6.986 -0.437 -1.151 1.00 0.00 C ATOM 29 C TRP A 3 -7.236 -1.799 -0.577 1.00 0.00 C ATOM 30 O TRP A 3 -7.396 -2.777 -1.305 1.00 0.00 O ATOM 31 CB TRP A 3 -8.316 0.307 -1.424 1.00 0.00 C ATOM 32 CG TRP A 3 -9.025 0.786 -0.170 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.200 0.348 0.371 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.505 1.783 0.728 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.459 1.013 1.549 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.428 1.898 1.789 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.344 2.554 0.695 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.202 2.786 2.837 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.115 3.444 1.753 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.031 3.559 2.809 1.00 0.00 C ATOM 0 H TRP A 3 -6.476 -1.434 -2.899 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.449 0.205 -0.453 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.115 1.165 -2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.984 -0.354 -1.976 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.835 -0.411 -0.063 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.276 0.875 2.144 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.642 2.468 -0.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.908 2.878 3.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.221 4.050 1.755 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.832 4.253 3.612 1.00 0.00 H new ATOM 51 N GLY A 4 -7.247 -1.876 0.777 1.00 0.00 N ATOM 52 CA GLY A 4 -7.455 -3.097 1.512 1.00 0.00 C ATOM 53 C GLY A 4 -6.153 -3.827 1.618 1.00 0.00 C ATOM 54 O GLY A 4 -6.037 -4.965 1.167 1.00 0.00 O ATOM 0 H GLY A 4 -7.107 -1.063 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.846 -2.877 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.196 -3.718 1.009 1.00 0.00 H new ATOM 58 N GLY A 5 -5.137 -3.167 2.220 1.00 0.00 N ATOM 59 CA GLY A 5 -3.815 -3.713 2.343 1.00 0.00 C ATOM 60 C GLY A 5 -3.280 -3.404 3.699 1.00 0.00 C ATOM 61 O GLY A 5 -3.886 -2.677 4.485 1.00 0.00 O ATOM 0 H GLY A 5 -5.238 -2.238 2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.838 -4.791 2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.163 -3.293 1.577 1.00 0.00 H new ATOM 65 N ASP A 6 -2.102 -3.996 3.992 1.00 0.00 N ATOM 66 CA ASP A 6 -1.484 -3.996 5.293 1.00 0.00 C ATOM 67 C ASP A 6 -0.571 -2.810 5.429 1.00 0.00 C ATOM 68 O ASP A 6 -0.512 -2.195 6.493 1.00 0.00 O ATOM 69 CB ASP A 6 -0.626 -5.267 5.521 1.00 0.00 C ATOM 70 CG ASP A 6 -1.505 -6.511 5.397 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.438 -6.666 6.231 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.256 -7.322 4.465 1.00 0.00 O ATOM 0 H ASP A 6 -1.555 -4.497 3.292 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.290 -3.962 6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.183 -5.307 4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.164 -5.233 6.508 1.00 0.00 H new ATOM 77 N CYS A 7 0.175 -2.482 4.348 1.00 0.00 N ATOM 78 CA CYS A 7 1.242 -1.509 4.380 1.00 0.00 C ATOM 79 C CYS A 7 0.814 -0.356 3.510 1.00 0.00 C ATOM 80 O CYS A 7 -0.362 0.002 3.516 1.00 0.00 O ATOM 81 CB CYS A 7 2.622 -2.114 4.000 1.00 0.00 C ATOM 82 SG CYS A 7 2.643 -3.061 2.443 1.00 0.00 S ATOM 0 H CYS A 7 0.035 -2.902 3.429 1.00 0.00 H new ATOM 0 HA CYS A 7 1.404 -1.151 5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.349 -1.305 3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.952 -2.766 4.809 1.00 0.00 H new ATOM 87 N THR A 8 1.764 0.287 2.788 1.00 0.00 N ATOM 88 CA THR A 8 1.532 1.528 2.085 1.00 0.00 C ATOM 89 C THR A 8 2.286 1.409 0.786 1.00 0.00 C ATOM 90 O THR A 8 3.370 0.829 0.764 1.00 0.00 O ATOM 91 CB THR A 8 2.041 2.730 2.882 1.00 0.00 C ATOM 92 OG1 THR A 8 1.465 2.734 4.184 1.00 0.00 O ATOM 93 CG2 THR A 8 1.684 4.066 2.202 1.00 0.00 C ATOM 0 H THR A 8 2.717 -0.063 2.690 1.00 0.00 H new ATOM 0 HA THR A 8 0.466 1.691 1.929 1.00 0.00 H new ATOM 0 HB THR A 8 3.126 2.636 2.936 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.798 3.506 4.687 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.065 4.893 2.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.134 4.101 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.601 4.151 2.113 1.00 0.00 H new ATOM 101 N ASP A 9 1.739 1.976 -0.331 1.00 0.00 N ATOM 102 CA ASP A 9 2.497 2.184 -1.551 1.00 0.00 C ATOM 103 C ASP A 9 3.137 3.537 -1.364 1.00 0.00 C ATOM 104 O ASP A 9 4.136 3.651 -0.654 1.00 0.00 O ATOM 105 CB ASP A 9 1.727 2.006 -2.918 1.00 0.00 C ATOM 106 CG ASP A 9 0.326 2.575 -3.043 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.044 3.558 -2.408 1.00 0.00 O ATOM 0 H ASP A 9 0.770 2.290 -0.386 1.00 0.00 H new ATOM 0 HA ASP A 9 3.228 1.384 -1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.337 2.454 -3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.670 0.938 -3.129 1.00 0.00 H new ATOM 112 N PHE A 10 2.530 4.591 -1.945 1.00 0.00 N ATOM 113 CA PHE A 10 2.832 5.970 -1.679 1.00 0.00 C ATOM 114 C PHE A 10 1.879 6.395 -0.601 1.00 0.00 C ATOM 115 O PHE A 10 0.757 5.895 -0.519 1.00 0.00 O ATOM 116 CB PHE A 10 2.585 6.878 -2.906 1.00 0.00 C ATOM 117 CG PHE A 10 3.629 6.602 -3.953 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.873 7.254 -3.902 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.383 5.682 -4.988 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.854 6.992 -4.868 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.362 5.417 -5.954 1.00 0.00 C ATOM 122 CZ PHE A 10 5.598 6.073 -5.894 1.00 0.00 C ATOM 0 H PHE A 10 1.789 4.476 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 10 3.883 6.064 -1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.590 6.696 -3.312 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.621 7.926 -2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.075 7.962 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.431 5.175 -5.038 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.807 7.498 -4.822 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.164 4.708 -6.744 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.354 5.870 -6.639 1.00 0.00 H new ATOM 132 N LEU A 11 2.323 7.328 0.272 1.00 0.00 N ATOM 133 CA LEU A 11 1.539 7.787 1.391 1.00 0.00 C ATOM 134 C LEU A 11 0.646 8.891 0.901 1.00 0.00 C ATOM 135 O LEU A 11 1.113 9.861 0.306 1.00 0.00 O ATOM 136 CB LEU A 11 2.421 8.301 2.557 1.00 0.00 C ATOM 137 CG LEU A 11 1.659 8.708 3.843 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.875 7.536 4.469 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.622 9.331 4.873 1.00 0.00 C ATOM 0 H LEU A 11 3.239 7.771 0.201 1.00 0.00 H new ATOM 0 HA LEU A 11 0.959 6.951 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.142 7.524 2.813 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.991 9.161 2.206 1.00 0.00 H new ATOM 0 HG LEU A 11 0.923 9.456 3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.361 7.880 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.143 7.164 3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.566 6.735 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.066 9.610 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.393 8.606 5.135 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.089 10.218 4.445 1.00 0.00 H new ATOM 151 N GLY A 12 -0.679 8.727 1.124 1.00 0.00 N ATOM 152 CA GLY A 12 -1.692 9.642 0.659 1.00 0.00 C ATOM 153 C GLY A 12 -2.447 9.011 -0.473 1.00 0.00 C ATOM 154 O GLY A 12 -3.584 9.393 -0.749 1.00 0.00 O ATOM 0 H GLY A 12 -1.058 7.935 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.374 9.892 1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.233 10.574 0.330 1.00 0.00 H new ATOM 158 N CYS A 13 -1.819 8.029 -1.166 1.00 0.00 N ATOM 159 CA CYS A 13 -2.380 7.361 -2.313 1.00 0.00 C ATOM 160 C CYS A 13 -3.255 6.239 -1.821 1.00 0.00 C ATOM 161 O CYS A 13 -4.475 6.282 -1.973 1.00 0.00 O ATOM 162 CB CYS A 13 -1.276 6.806 -3.248 1.00 0.00 C ATOM 163 SG CYS A 13 -1.884 6.282 -4.880 1.00 0.00 S ATOM 0 H CYS A 13 -0.890 7.690 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.962 8.077 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.512 7.571 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.795 5.958 -2.761 1.00 0.00 H new ATOM 168 N GLY A 14 -2.638 5.211 -1.202 1.00 0.00 N ATOM 169 CA GLY A 14 -3.384 4.094 -0.693 1.00 0.00 C ATOM 170 C GLY A 14 -2.429 3.183 0.001 1.00 0.00 C ATOM 171 O GLY A 14 -1.306 3.566 0.326 1.00 0.00 O ATOM 0 H GLY A 14 -1.630 5.152 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.157 4.434 -0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.889 3.571 -1.505 1.00 0.00 H new ATOM 175 N THR A 15 -2.872 1.929 0.254 1.00 0.00 N ATOM 176 CA THR A 15 -2.154 0.912 0.928 1.00 0.00 C ATOM 177 C THR A 15 -1.338 0.141 -0.082 1.00 0.00 C ATOM 178 O THR A 15 -1.322 0.467 -1.266 1.00 0.00 O ATOM 179 CB THR A 15 -3.152 -0.004 1.613 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.151 -0.481 0.717 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.824 0.747 2.782 1.00 0.00 C ATOM 0 H THR A 15 -3.799 1.619 -0.039 1.00 0.00 H new ATOM 0 HA THR A 15 -1.483 1.337 1.674 1.00 0.00 H new ATOM 0 HB THR A 15 -2.603 -0.870 1.983 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.928 -0.790 1.228 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.540 0.089 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.065 1.057 3.500 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.342 1.626 2.400 1.00 0.00 H new ATOM 189 N ALA A 16 -0.646 -0.919 0.382 1.00 0.00 N ATOM 190 CA ALA A 16 -0.047 -1.903 -0.476 1.00 0.00 C ATOM 191 C ALA A 16 -0.234 -3.194 0.248 1.00 0.00 C ATOM 192 O ALA A 16 -0.535 -3.209 1.440 1.00 0.00 O ATOM 193 CB ALA A 16 1.443 -1.670 -0.774 1.00 0.00 C ATOM 0 H ALA A 16 -0.499 -1.098 1.375 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.519 -1.871 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.811 -2.460 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.569 -0.705 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.006 -1.680 0.159 1.00 0.00 H new ATOM 199 N TRP A 17 -0.088 -4.319 -0.480 1.00 0.00 N ATOM 200 CA TRP A 17 -0.363 -5.633 0.041 1.00 0.00 C ATOM 201 C TRP A 17 0.917 -6.175 0.610 1.00 0.00 C ATOM 202 O TRP A 17 1.083 -6.207 1.829 1.00 0.00 O ATOM 203 CB TRP A 17 -0.950 -6.566 -1.046 1.00 0.00 C ATOM 204 CG TRP A 17 -2.304 -6.099 -1.560 1.00 0.00 C ATOM 205 CD1 TRP A 17 -3.343 -5.581 -0.840 1.00 0.00 C ATOM 206 CD2 TRP A 17 -2.725 -6.091 -2.937 1.00 0.00 C ATOM 207 NE1 TRP A 17 -4.387 -5.243 -1.668 1.00 0.00 N ATOM 208 CE2 TRP A 17 -4.032 -5.553 -2.964 1.00 0.00 C ATOM 209 CE3 TRP A 17 -2.087 -6.491 -4.107 1.00 0.00 C ATOM 210 CZ2 TRP A 17 -4.720 -5.410 -4.164 1.00 0.00 C ATOM 211 CZ3 TRP A 17 -2.782 -6.344 -5.317 1.00 0.00 C ATOM 212 CH2 TRP A 17 -4.081 -5.813 -5.345 1.00 0.00 C ATOM 0 H TRP A 17 0.227 -4.320 -1.450 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.121 -5.575 0.823 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -0.252 -6.627 -1.881 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.049 -7.572 -0.639 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.344 -5.454 0.233 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -5.273 -4.833 -1.374 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -1.088 -6.902 -4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.719 -5.000 -4.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.310 -6.644 -6.241 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.595 -5.714 -6.289 1.00 0.00 H new ATOM 223 N ILE A 18 1.860 -6.590 -0.267 1.00 0.00 N ATOM 224 CA ILE A 18 3.149 -7.101 0.135 1.00 0.00 C ATOM 225 C ILE A 18 4.095 -5.928 0.098 1.00 0.00 C ATOM 226 O ILE A 18 4.178 -5.222 -0.906 1.00 0.00 O ATOM 227 CB ILE A 18 3.683 -8.228 -0.753 1.00 0.00 C ATOM 228 CG1 ILE A 18 2.674 -9.401 -0.862 1.00 0.00 C ATOM 229 CG2 ILE A 18 5.030 -8.737 -0.184 1.00 0.00 C ATOM 230 CD1 ILE A 18 1.735 -9.325 -2.072 1.00 0.00 C ATOM 0 H ILE A 18 1.726 -6.571 -1.278 1.00 0.00 H new ATOM 0 HA ILE A 18 3.055 -7.545 1.126 1.00 0.00 H new ATOM 0 HB ILE A 18 3.831 -7.829 -1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.230 -10.338 -0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.073 -9.431 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.412 -9.540 -0.815 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.749 -7.918 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.879 -9.112 0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.065 -10.185 -2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.148 -8.408 -2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.323 -9.328 -2.990 1.00 0.00 H new ATOM 242 N CYS A 19 4.825 -5.710 1.215 1.00 0.00 N ATOM 243 CA CYS A 19 5.910 -4.765 1.289 1.00 0.00 C ATOM 244 C CYS A 19 7.078 -5.535 1.828 1.00 0.00 C ATOM 245 O CYS A 19 6.920 -6.627 2.373 1.00 0.00 O ATOM 246 CB CYS A 19 5.636 -3.558 2.220 1.00 0.00 C ATOM 247 SG CYS A 19 4.357 -2.456 1.547 1.00 0.00 S ATOM 0 H CYS A 19 4.657 -6.204 2.091 1.00 0.00 H new ATOM 0 HA CYS A 19 6.074 -4.340 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.324 -3.919 3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.558 -2.996 2.366 1.00 0.00 H new ATOM 252 N VAL A 20 8.296 -4.966 1.672 1.00 0.00 N ATOM 253 CA VAL A 20 9.523 -5.557 2.146 1.00 0.00 C ATOM 254 C VAL A 20 9.660 -5.262 3.653 1.00 0.00 C ATOM 255 O VAL A 20 9.490 -4.081 4.063 1.00 0.00 O ATOM 256 CB VAL A 20 10.745 -5.101 1.346 1.00 0.00 C ATOM 257 CG1 VAL A 20 10.916 -3.565 1.352 1.00 0.00 C ATOM 258 CG2 VAL A 20 12.006 -5.843 1.840 1.00 0.00 C ATOM 259 OXT VAL A 20 9.913 -6.233 4.416 1.00 0.00 O ATOM 0 H VAL A 20 8.432 -4.070 1.203 1.00 0.00 H new ATOM 0 HA VAL A 20 9.479 -6.636 1.995 1.00 0.00 H new ATOM 0 HB VAL A 20 10.586 -5.367 0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 20 11.797 -3.295 0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.034 -3.099 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.037 -3.216 2.378 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.871 -5.513 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 20 12.167 -5.624 2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.871 -6.917 1.708 1.00 0.00 H new TER 269 VAL A 20