USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 7 MET CE :methyl -178:sc= -3.01 (180deg=-3.08!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ARG A 2 2.438 -1.390 -2.835 1.00 21.25 N ATOM 12 CA ARG A 2 2.283 -2.506 -3.760 1.00 31.12 C ATOM 13 C ARG A 2 3.621 -3.197 -4.008 1.00 52.41 C ATOM 14 O ARG A 2 4.645 -2.540 -4.200 1.00 14.34 O ATOM 15 CB ARG A 2 1.695 -2.019 -5.085 1.00 75.23 C ATOM 16 CG ARG A 2 2.688 -1.261 -5.951 1.00 31.41 C ATOM 17 CD ARG A 2 1.994 -0.549 -7.101 1.00 42.32 C ATOM 18 NE ARG A 2 1.144 -1.452 -7.871 1.00 74.05 N ATOM 19 CZ ARG A 2 0.222 -1.037 -8.734 1.00 65.31 C ATOM 20 NH1 ARG A 2 0.034 0.260 -8.936 1.00 24.43 N ATOM 21 NH2 ARG A 2 -0.512 -1.921 -9.398 1.00 14.34 N ATOM 0 HA ARG A 2 1.600 -3.226 -3.310 1.00 31.12 H new ATOM 0 HB2 ARG A 2 1.320 -2.877 -5.643 1.00 75.23 H new ATOM 0 HB3 ARG A 2 0.840 -1.375 -4.878 1.00 75.23 H new ATOM 0 HG2 ARG A 2 3.223 -0.533 -5.341 1.00 31.41 H new ATOM 0 HG3 ARG A 2 3.431 -1.954 -6.346 1.00 31.41 H new ATOM 0 HD2 ARG A 2 1.391 0.270 -6.709 1.00 42.32 H new ATOM 0 HD3 ARG A 2 2.743 -0.107 -7.759 1.00 42.32 H new ATOM 0 HE ARG A 2 1.264 -2.456 -7.740 1.00 74.05 H new ATOM 0 HH11 ARG A 2 0.598 0.942 -8.429 1.00 24.43 H new ATOM 0 HH12 ARG A 2 -0.674 0.576 -9.599 1.00 24.43 H new ATOM 0 HH21 ARG A 2 -0.369 -2.919 -9.246 1.00 14.34 H new ATOM 0 HH22 ARG A 2 -1.219 -1.602 -10.060 1.00 14.34 H new ATOM 35 N CYS A 3 3.605 -4.525 -4.003 1.00 30.32 N ATOM 36 CA CYS A 3 4.816 -5.306 -4.226 1.00 52.12 C ATOM 37 C CYS A 3 5.525 -4.857 -5.501 1.00 1.15 C ATOM 38 O CYS A 3 4.906 -4.731 -6.557 1.00 40.05 O ATOM 39 CB CYS A 3 4.478 -6.795 -4.315 1.00 62.51 C ATOM 40 SG CYS A 3 5.934 -7.880 -4.466 1.00 21.14 S ATOM 0 H CYS A 3 2.766 -5.084 -3.847 1.00 30.32 H new ATOM 0 HA CYS A 3 5.485 -5.142 -3.382 1.00 52.12 H new ATOM 0 HB2 CYS A 3 3.914 -7.082 -3.427 1.00 62.51 H new ATOM 0 HB3 CYS A 3 3.826 -6.958 -5.173 1.00 62.51 H new ATOM 45 N CYS A 4 6.828 -4.617 -5.393 1.00 34.12 N ATOM 46 CA CYS A 4 7.623 -4.182 -6.535 1.00 34.12 C ATOM 47 C CYS A 4 8.441 -5.339 -7.100 1.00 61.32 C ATOM 48 O CYS A 4 8.667 -5.423 -8.308 1.00 40.42 O ATOM 49 CB CYS A 4 8.552 -3.036 -6.129 1.00 74.13 C ATOM 50 SG CYS A 4 8.790 -1.778 -7.425 1.00 13.11 S ATOM 0 H CYS A 4 7.355 -4.717 -4.526 1.00 34.12 H new ATOM 0 HA CYS A 4 6.941 -3.831 -7.309 1.00 34.12 H new ATOM 0 HB2 CYS A 4 8.149 -2.553 -5.239 1.00 74.13 H new ATOM 0 HB3 CYS A 4 9.523 -3.449 -5.856 1.00 74.13 H new ATOM 55 N LEU A 5 8.883 -6.230 -6.219 1.00 74.02 N ATOM 56 CA LEU A 5 9.676 -7.383 -6.629 1.00 70.54 C ATOM 57 C LEU A 5 9.510 -8.536 -5.645 1.00 22.44 C ATOM 58 O LEU A 5 9.967 -8.463 -4.504 1.00 24.12 O ATOM 59 CB LEU A 5 11.153 -6.999 -6.738 1.00 54.02 C ATOM 60 CG LEU A 5 12.021 -7.910 -7.607 1.00 0.41 C ATOM 61 CD1 LEU A 5 12.183 -7.322 -9.000 1.00 60.23 C ATOM 62 CD2 LEU A 5 13.380 -8.129 -6.957 1.00 75.24 C ATOM 0 H LEU A 5 8.705 -6.176 -5.216 1.00 74.02 H new ATOM 0 HA LEU A 5 9.319 -7.709 -7.606 1.00 70.54 H new ATOM 0 HB2 LEU A 5 11.216 -5.985 -7.134 1.00 54.02 H new ATOM 0 HB3 LEU A 5 11.577 -6.976 -5.734 1.00 54.02 H new ATOM 0 HG LEU A 5 11.524 -8.876 -7.698 1.00 0.41 H new ATOM 0 HD11 LEU A 5 12.804 -7.984 -9.604 1.00 60.23 H new ATOM 0 HD12 LEU A 5 11.204 -7.217 -9.467 1.00 60.23 H new ATOM 0 HD13 LEU A 5 12.658 -6.344 -8.929 1.00 60.23 H new ATOM 0 HD21 LEU A 5 13.985 -8.780 -7.589 1.00 75.24 H new ATOM 0 HD22 LEU A 5 13.884 -7.170 -6.836 1.00 75.24 H new ATOM 0 HD23 LEU A 5 13.246 -8.594 -5.981 1.00 75.24 H new ATOM 74 N VAL A 6 8.855 -9.602 -6.094 1.00 31.22 N ATOM 75 CA VAL A 6 8.632 -10.773 -5.254 1.00 13.44 C ATOM 76 C VAL A 6 9.624 -11.883 -5.583 1.00 15.43 C ATOM 77 O VAL A 6 10.058 -12.022 -6.726 1.00 13.12 O ATOM 78 CB VAL A 6 7.199 -11.315 -5.416 1.00 1.35 C ATOM 79 CG1 VAL A 6 6.952 -11.749 -6.852 1.00 34.40 C ATOM 80 CG2 VAL A 6 6.953 -12.466 -4.452 1.00 3.34 C ATOM 0 H VAL A 6 8.469 -9.679 -7.035 1.00 31.22 H new ATOM 0 HA VAL A 6 8.778 -10.454 -4.222 1.00 13.44 H new ATOM 0 HB VAL A 6 6.497 -10.516 -5.178 1.00 1.35 H new ATOM 0 HG11 VAL A 6 5.935 -12.129 -6.947 1.00 34.40 H new ATOM 0 HG12 VAL A 6 7.085 -10.896 -7.518 1.00 34.40 H new ATOM 0 HG13 VAL A 6 7.659 -12.533 -7.122 1.00 34.40 H new ATOM 0 HG21 VAL A 6 5.936 -12.837 -4.580 1.00 3.34 H new ATOM 0 HG22 VAL A 6 7.661 -13.269 -4.657 1.00 3.34 H new ATOM 0 HG23 VAL A 6 7.086 -12.118 -3.428 1.00 3.34 H new ATOM 90 N MET A 7 9.978 -12.671 -4.573 1.00 13.21 N ATOM 91 CA MET A 7 10.918 -13.771 -4.756 1.00 13.43 C ATOM 92 C MET A 7 10.190 -15.111 -4.774 1.00 14.23 C ATOM 93 O MET A 7 9.367 -15.409 -3.908 1.00 14.11 O ATOM 94 CB MET A 7 11.968 -13.762 -3.643 1.00 71.33 C ATOM 95 CG MET A 7 11.375 -13.856 -2.247 1.00 13.11 C ATOM 96 SD MET A 7 12.529 -13.332 -0.965 1.00 45.21 S ATOM 97 CE MET A 7 13.457 -14.842 -0.707 1.00 61.11 C ATOM 0 H MET A 7 9.629 -12.568 -3.620 1.00 13.21 H new ATOM 0 HA MET A 7 11.415 -13.636 -5.716 1.00 13.43 H new ATOM 0 HB2 MET A 7 12.653 -14.596 -3.795 1.00 71.33 H new ATOM 0 HB3 MET A 7 12.557 -12.848 -3.718 1.00 71.33 H new ATOM 0 HG2 MET A 7 10.477 -13.240 -2.196 1.00 13.11 H new ATOM 0 HG3 MET A 7 11.068 -14.884 -2.056 1.00 13.11 H new ATOM 0 HE1 MET A 7 14.189 -14.688 0.086 1.00 61.11 H new ATOM 0 HE2 MET A 7 12.776 -15.643 -0.421 1.00 61.11 H new ATOM 0 HE3 MET A 7 13.972 -15.115 -1.628 1.00 61.11 H new ATOM 107 N PRO A 8 10.497 -15.939 -5.783 1.00 25.23 N ATOM 108 CA PRO A 8 9.883 -17.261 -5.937 1.00 23.30 C ATOM 109 C PRO A 8 10.341 -18.242 -4.863 1.00 14.15 C ATOM 110 O PRO A 8 9.779 -19.328 -4.720 1.00 24.32 O ATOM 111 CB PRO A 8 10.365 -17.717 -7.317 1.00 35.13 C ATOM 112 CG PRO A 8 11.638 -16.976 -7.538 1.00 12.12 C ATOM 113 CD PRO A 8 11.469 -15.649 -6.850 1.00 63.23 C ATOM 0 HA PRO A 8 8.798 -17.220 -5.841 1.00 23.30 H new ATOM 0 HB2 PRO A 8 10.525 -18.795 -7.344 1.00 35.13 H new ATOM 0 HB3 PRO A 8 9.632 -17.484 -8.089 1.00 35.13 H new ATOM 0 HG2 PRO A 8 12.485 -17.524 -7.126 1.00 12.12 H new ATOM 0 HG3 PRO A 8 11.832 -16.842 -8.602 1.00 12.12 H new ATOM 0 HD2 PRO A 8 12.413 -15.283 -6.445 1.00 63.23 H new ATOM 0 HD3 PRO A 8 11.099 -14.886 -7.534 1.00 63.23 H new ATOM 121 N VAL A 9 11.363 -17.852 -4.108 1.00 41.40 N ATOM 122 CA VAL A 9 11.895 -18.696 -3.045 1.00 12.11 C ATOM 123 C VAL A 9 11.422 -18.220 -1.676 1.00 53.42 C ATOM 124 O VAL A 9 11.142 -17.039 -1.465 1.00 34.53 O ATOM 125 CB VAL A 9 13.435 -18.719 -3.064 1.00 72.31 C ATOM 126 CG1 VAL A 9 13.946 -19.073 -4.452 1.00 44.43 C ATOM 127 CG2 VAL A 9 13.993 -17.381 -2.606 1.00 3.42 C ATOM 0 H VAL A 9 11.839 -16.956 -4.213 1.00 41.40 H new ATOM 0 HA VAL A 9 11.521 -19.704 -3.225 1.00 12.11 H new ATOM 0 HB VAL A 9 13.779 -19.486 -2.370 1.00 72.31 H new ATOM 0 HG11 VAL A 9 15.036 -19.084 -4.446 1.00 44.43 H new ATOM 0 HG12 VAL A 9 13.574 -20.057 -4.737 1.00 44.43 H new ATOM 0 HG13 VAL A 9 13.595 -18.331 -5.169 1.00 44.43 H new ATOM 0 HG21 VAL A 9 15.082 -17.415 -2.626 1.00 3.42 H new ATOM 0 HG22 VAL A 9 13.643 -16.593 -3.273 1.00 3.42 H new ATOM 0 HG23 VAL A 9 13.655 -17.174 -1.591 1.00 3.42 H new ATOM 137 N PRO A 10 11.330 -19.158 -0.722 1.00 61.03 N ATOM 138 CA PRO A 10 10.892 -18.858 0.644 1.00 52.20 C ATOM 139 C PRO A 10 11.919 -18.035 1.415 1.00 73.24 C ATOM 140 O PRO A 10 13.107 -18.355 1.448 1.00 42.21 O ATOM 141 CB PRO A 10 10.732 -20.242 1.277 1.00 35.23 C ATOM 142 CG PRO A 10 11.648 -21.123 0.500 1.00 1.32 C ATOM 143 CD PRO A 10 11.648 -20.584 -0.904 1.00 31.31 C ATOM 0 HA PRO A 10 9.981 -18.260 0.658 1.00 52.20 H new ATOM 0 HB2 PRO A 10 10.999 -20.227 2.334 1.00 35.23 H new ATOM 0 HB3 PRO A 10 9.701 -20.589 1.214 1.00 35.23 H new ATOM 0 HG2 PRO A 10 12.653 -21.111 0.923 1.00 1.32 H new ATOM 0 HG3 PRO A 10 11.306 -22.158 0.521 1.00 1.32 H new ATOM 0 HD2 PRO A 10 12.615 -20.721 -1.387 1.00 31.31 H new ATOM 0 HD3 PRO A 10 10.907 -21.085 -1.527 1.00 31.31 H new ATOM 151 N PRO A 11 11.452 -16.950 2.050 1.00 4.02 N ATOM 152 CA PRO A 11 10.040 -16.559 2.017 1.00 32.32 C ATOM 153 C PRO A 11 9.608 -16.060 0.642 1.00 23.34 C ATOM 154 O PRO A 11 10.286 -15.235 0.030 1.00 60.03 O ATOM 155 CB PRO A 11 9.961 -15.428 3.046 1.00 75.43 C ATOM 156 CG PRO A 11 11.339 -14.864 3.096 1.00 75.53 C ATOM 157 CD PRO A 11 12.268 -16.020 2.849 1.00 22.44 C ATOM 0 HA PRO A 11 9.380 -17.398 2.234 1.00 32.32 H new ATOM 0 HB2 PRO A 11 9.234 -14.672 2.748 1.00 75.43 H new ATOM 0 HB3 PRO A 11 9.651 -15.802 4.022 1.00 75.43 H new ATOM 0 HG2 PRO A 11 11.471 -14.089 2.341 1.00 75.53 H new ATOM 0 HG3 PRO A 11 11.537 -14.404 4.064 1.00 75.53 H new ATOM 0 HD2 PRO A 11 13.163 -15.708 2.312 1.00 22.44 H new ATOM 0 HD3 PRO A 11 12.599 -16.476 3.782 1.00 22.44 H new ATOM 165 N PHE A 12 8.477 -16.566 0.163 1.00 14.41 N ATOM 166 CA PHE A 12 7.955 -16.171 -1.140 1.00 71.13 C ATOM 167 C PHE A 12 7.436 -14.736 -1.107 1.00 63.40 C ATOM 168 O PHE A 12 7.026 -14.190 -2.130 1.00 54.31 O ATOM 169 CB PHE A 12 6.835 -17.120 -1.574 1.00 5.04 C ATOM 170 CG PHE A 12 7.223 -18.570 -1.517 1.00 2.11 C ATOM 171 CD1 PHE A 12 7.806 -19.188 -2.611 1.00 63.14 C ATOM 172 CD2 PHE A 12 7.005 -19.315 -0.369 1.00 42.41 C ATOM 173 CE1 PHE A 12 8.163 -20.522 -2.562 1.00 22.31 C ATOM 174 CE2 PHE A 12 7.360 -20.649 -0.314 1.00 24.34 C ATOM 175 CZ PHE A 12 7.941 -21.254 -1.411 1.00 42.53 C ATOM 0 H PHE A 12 7.904 -17.250 0.657 1.00 14.41 H new ATOM 0 HA PHE A 12 8.770 -16.227 -1.861 1.00 71.13 H new ATOM 0 HB2 PHE A 12 5.966 -16.959 -0.936 1.00 5.04 H new ATOM 0 HB3 PHE A 12 6.534 -16.872 -2.592 1.00 5.04 H new ATOM 0 HD1 PHE A 12 7.984 -18.621 -3.513 1.00 63.14 H new ATOM 0 HD2 PHE A 12 6.552 -18.847 0.493 1.00 42.41 H new ATOM 0 HE1 PHE A 12 8.615 -20.992 -3.423 1.00 22.31 H new ATOM 0 HE2 PHE A 12 7.183 -21.218 0.587 1.00 24.34 H new ATOM 0 HZ PHE A 12 8.221 -22.296 -1.370 1.00 42.53 H new ATOM 185 N ALA A 13 7.458 -14.133 0.077 1.00 44.11 N ATOM 186 CA ALA A 13 6.992 -12.762 0.244 1.00 24.03 C ATOM 187 C ALA A 13 7.718 -11.816 -0.706 1.00 55.35 C ATOM 188 O ALA A 13 8.556 -12.241 -1.502 1.00 52.51 O ATOM 189 CB ALA A 13 7.182 -12.313 1.686 1.00 54.44 C ATOM 0 H ALA A 13 7.793 -14.572 0.934 1.00 44.11 H new ATOM 0 HA ALA A 13 5.930 -12.733 0.002 1.00 24.03 H new ATOM 0 HB1 ALA A 13 6.830 -11.287 1.797 1.00 54.44 H new ATOM 0 HB2 ALA A 13 6.613 -12.966 2.348 1.00 54.44 H new ATOM 0 HB3 ALA A 13 8.239 -12.364 1.947 1.00 54.44 H new ATOM 195 N CYS A 14 7.389 -10.531 -0.620 1.00 4.05 N ATOM 196 CA CYS A 14 8.008 -9.524 -1.473 1.00 2.33 C ATOM 197 C CYS A 14 9.329 -9.044 -0.878 1.00 23.40 C ATOM 198 O CYS A 14 9.502 -9.021 0.341 1.00 51.23 O ATOM 199 CB CYS A 14 7.062 -8.337 -1.665 1.00 2.34 C ATOM 200 SG CYS A 14 7.459 -7.295 -3.105 1.00 5.40 S ATOM 0 H CYS A 14 6.697 -10.163 0.032 1.00 4.05 H new ATOM 0 HA CYS A 14 8.210 -9.980 -2.442 1.00 2.33 H new ATOM 0 HB2 CYS A 14 6.044 -8.711 -1.771 1.00 2.34 H new ATOM 0 HB3 CYS A 14 7.083 -7.720 -0.767 1.00 2.34 H new ATOM 205 N VAL A 15 10.259 -8.663 -1.748 1.00 4.54 N ATOM 206 CA VAL A 15 11.564 -8.182 -1.309 1.00 65.35 C ATOM 207 C VAL A 15 11.606 -6.659 -1.275 1.00 1.24 C ATOM 208 O VAL A 15 12.169 -6.063 -0.356 1.00 42.53 O ATOM 209 CB VAL A 15 12.689 -8.695 -2.229 1.00 52.21 C ATOM 210 CG1 VAL A 15 14.043 -8.203 -1.742 1.00 2.20 C ATOM 211 CG2 VAL A 15 12.661 -10.214 -2.308 1.00 50.33 C ATOM 0 H VAL A 15 10.133 -8.678 -2.760 1.00 4.54 H new ATOM 0 HA VAL A 15 11.722 -8.569 -0.302 1.00 65.35 H new ATOM 0 HB VAL A 15 12.525 -8.299 -3.231 1.00 52.21 H new ATOM 0 HG11 VAL A 15 14.825 -8.575 -2.404 1.00 2.20 H new ATOM 0 HG12 VAL A 15 14.056 -7.113 -1.742 1.00 2.20 H new ATOM 0 HG13 VAL A 15 14.220 -8.568 -0.730 1.00 2.20 H new ATOM 0 HG21 VAL A 15 13.462 -10.559 -2.962 1.00 50.33 H new ATOM 0 HG22 VAL A 15 12.800 -10.633 -1.311 1.00 50.33 H new ATOM 0 HG23 VAL A 15 11.701 -10.540 -2.708 1.00 50.33 H new ATOM 221 N LYS A 16 11.006 -6.033 -2.281 1.00 54.11 N ATOM 222 CA LYS A 16 10.971 -4.578 -2.367 1.00 4.35 C ATOM 223 C LYS A 16 9.558 -4.083 -2.658 1.00 2.24 C ATOM 224 O LYS A 16 8.942 -4.479 -3.647 1.00 65.33 O ATOM 225 CB LYS A 16 11.929 -4.087 -3.455 1.00 21.52 C ATOM 226 CG LYS A 16 12.514 -2.714 -3.177 1.00 12.53 C ATOM 227 CD LYS A 16 12.336 -1.781 -4.363 1.00 73.11 C ATOM 228 CE LYS A 16 13.581 -1.745 -5.235 1.00 44.52 C ATOM 229 NZ LYS A 16 14.586 -0.771 -4.726 1.00 44.53 N ATOM 0 H LYS A 16 10.536 -6.511 -3.050 1.00 54.11 H new ATOM 0 HA LYS A 16 11.287 -4.175 -1.405 1.00 4.35 H new ATOM 0 HB2 LYS A 16 12.743 -4.804 -3.561 1.00 21.52 H new ATOM 0 HB3 LYS A 16 11.400 -4.061 -4.408 1.00 21.52 H new ATOM 0 HG2 LYS A 16 12.033 -2.284 -2.299 1.00 12.53 H new ATOM 0 HG3 LYS A 16 13.575 -2.810 -2.944 1.00 12.53 H new ATOM 0 HD2 LYS A 16 11.483 -2.106 -4.958 1.00 73.11 H new ATOM 0 HD3 LYS A 16 12.111 -0.776 -4.006 1.00 73.11 H new ATOM 0 HE2 LYS A 16 14.026 -2.739 -5.274 1.00 44.52 H new ATOM 0 HE3 LYS A 16 13.303 -1.480 -6.255 1.00 44.52 H new ATOM 0 HZ1 LYS A 16 15.420 -0.776 -5.347 1.00 44.53 H new ATOM 0 HZ2 LYS A 16 14.170 0.182 -4.712 1.00 44.53 H new ATOM 0 HZ3 LYS A 16 14.871 -1.038 -3.762 1.00 44.53 H new ATOM 243 N PHE A 17 9.050 -3.214 -1.790 1.00 42.43 N ATOM 244 CA PHE A 17 7.710 -2.664 -1.955 1.00 35.11 C ATOM 245 C PHE A 17 7.763 -1.288 -2.612 1.00 73.15 C ATOM 246 O PHE A 17 8.585 -0.446 -2.251 1.00 10.10 O ATOM 247 CB PHE A 17 7.005 -2.567 -0.600 1.00 70.41 C ATOM 248 CG PHE A 17 6.337 -3.845 -0.179 1.00 60.23 C ATOM 249 CD1 PHE A 17 5.284 -4.366 -0.913 1.00 55.04 C ATOM 250 CD2 PHE A 17 6.763 -4.526 0.950 1.00 51.12 C ATOM 251 CE1 PHE A 17 4.667 -5.541 -0.528 1.00 33.11 C ATOM 252 CE2 PHE A 17 6.150 -5.702 1.340 1.00 2.21 C ATOM 253 CZ PHE A 17 5.101 -6.211 0.599 1.00 3.55 C ATOM 0 H PHE A 17 9.546 -2.876 -0.965 1.00 42.43 H new ATOM 0 HA PHE A 17 7.147 -3.335 -2.603 1.00 35.11 H new ATOM 0 HB2 PHE A 17 7.732 -2.279 0.159 1.00 70.41 H new ATOM 0 HB3 PHE A 17 6.259 -1.774 -0.644 1.00 70.41 H new ATOM 0 HD1 PHE A 17 4.941 -3.848 -1.796 1.00 55.04 H new ATOM 0 HD2 PHE A 17 7.584 -4.133 1.532 1.00 51.12 H new ATOM 0 HE1 PHE A 17 3.846 -5.935 -1.108 1.00 33.11 H new ATOM 0 HE2 PHE A 17 6.491 -6.222 2.223 1.00 2.21 H new ATOM 0 HZ PHE A 17 4.621 -7.131 0.900 1.00 3.55 H new ATOM 263 N CYS A 18 6.880 -1.067 -3.581 1.00 20.40 N ATOM 264 CA CYS A 18 6.825 0.205 -4.291 1.00 63.41 C ATOM 265 C CYS A 18 5.914 1.192 -3.568 1.00 53.24 C ATOM 266 O CYS A 18 4.784 0.861 -3.208 1.00 41.22 O ATOM 267 CB CYS A 18 6.331 -0.008 -5.723 1.00 45.15 C ATOM 268 SG CYS A 18 7.664 -0.112 -6.961 1.00 71.44 S ATOM 0 H CYS A 18 6.193 -1.753 -3.892 1.00 20.40 H new ATOM 0 HA CYS A 18 7.832 0.621 -4.319 1.00 63.41 H new ATOM 0 HB2 CYS A 18 5.742 -0.925 -5.760 1.00 45.15 H new ATOM 0 HB3 CYS A 18 5.663 0.811 -5.991 1.00 45.15 H new ATOM 273 N SER A 19 6.413 2.406 -3.360 1.00 52.42 N ATOM 274 CA SER A 19 5.646 3.442 -2.678 1.00 35.43 C ATOM 275 C SER A 19 5.591 4.717 -3.513 1.00 1.21 C ATOM 276 O SER A 19 4.551 5.367 -3.604 1.00 0.31 O ATOM 277 CB SER A 19 6.258 3.741 -1.308 1.00 43.02 C ATOM 278 OG SER A 19 5.880 2.763 -0.355 1.00 61.44 O ATOM 0 H SER A 19 7.345 2.697 -3.654 1.00 52.42 H new ATOM 0 HA SER A 19 4.629 3.075 -2.541 1.00 35.43 H new ATOM 0 HB2 SER A 19 7.344 3.772 -1.391 1.00 43.02 H new ATOM 0 HB3 SER A 19 5.936 4.726 -0.970 1.00 43.02 H new ATOM 0 HG SER A 19 6.286 2.976 0.511 1.00 61.44 H new