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= -1.88 (180deg=-1.92) 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 2.573 -1.452 -2.499 1.00 60.20 N ATOM 12 CA ARG A 2 2.380 -2.539 -3.452 1.00 44.50 C ATOM 13 C ARG A 2 3.684 -3.298 -3.681 1.00 33.40 C ATOM 14 O ARG A 2 4.772 -2.764 -3.467 1.00 43.01 O ATOM 15 CB ARG A 2 1.856 -1.992 -4.781 1.00 72.42 C ATOM 16 CG ARG A 2 2.687 -0.850 -5.341 1.00 3.42 C ATOM 17 CD ARG A 2 2.721 -0.878 -6.861 1.00 2.31 C ATOM 18 NE ARG A 2 1.380 -0.914 -7.438 1.00 30.23 N ATOM 19 CZ ARG A 2 1.142 -0.916 -8.745 1.00 12.15 C ATOM 20 NH1 ARG A 2 2.150 -0.884 -9.605 1.00 53.24 N ATOM 21 NH2 ARG A 2 -0.107 -0.950 -9.193 1.00 23.24 N ATOM 0 HA ARG A 2 1.646 -3.229 -3.036 1.00 44.50 H new ATOM 0 HB2 ARG A 2 1.828 -2.801 -5.511 1.00 72.42 H new ATOM 0 HB3 ARG A 2 0.830 -1.650 -4.644 1.00 72.42 H new ATOM 0 HG2 ARG A 2 2.275 0.101 -5.003 1.00 3.42 H new ATOM 0 HG3 ARG A 2 3.703 -0.914 -4.952 1.00 3.42 H new ATOM 0 HD2 ARG A 2 3.250 0.002 -7.228 1.00 2.31 H new ATOM 0 HD3 ARG A 2 3.283 -1.750 -7.195 1.00 2.31 H new ATOM 0 HE ARG A 2 0.582 -0.939 -6.803 1.00 30.23 H new ATOM 0 HH11 ARG A 2 3.111 -0.858 -9.264 1.00 53.24 H new ATOM 0 HH12 ARG A 2 1.965 -0.886 -10.608 1.00 53.24 H new ATOM 0 HH21 ARG A 2 -0.885 -0.975 -8.534 1.00 23.24 H new ATOM 0 HH22 ARG A 2 -0.289 -0.951 -10.197 1.00 23.24 H new ATOM 35 N CYS A 3 3.565 -4.548 -4.117 1.00 22.14 N ATOM 36 CA CYS A 3 4.733 -5.383 -4.374 1.00 15.31 C ATOM 37 C CYS A 3 5.440 -4.949 -5.654 1.00 51.25 C ATOM 38 O CYS A 3 4.830 -4.884 -6.722 1.00 62.14 O ATOM 39 CB CYS A 3 4.321 -6.853 -4.478 1.00 45.33 C ATOM 40 SG CYS A 3 5.721 -8.019 -4.469 1.00 2.34 S ATOM 0 H CYS A 3 2.672 -5.005 -4.300 1.00 22.14 H new ATOM 0 HA CYS A 3 5.425 -5.265 -3.540 1.00 15.31 H new ATOM 0 HB2 CYS A 3 3.657 -7.093 -3.648 1.00 45.33 H new ATOM 0 HB3 CYS A 3 3.749 -6.995 -5.395 1.00 45.33 H new ATOM 45 N CYS A 4 6.730 -4.653 -5.540 1.00 2.42 N ATOM 46 CA CYS A 4 7.522 -4.225 -6.687 1.00 11.33 C ATOM 47 C CYS A 4 8.278 -5.402 -7.296 1.00 35.21 C ATOM 48 O CYS A 4 8.475 -5.467 -8.510 1.00 55.41 O ATOM 49 CB CYS A 4 8.508 -3.131 -6.272 1.00 43.14 C ATOM 50 SG CYS A 4 8.703 -1.801 -7.502 1.00 65.11 S ATOM 0 H CYS A 4 7.250 -4.702 -4.664 1.00 2.42 H new ATOM 0 HA CYS A 4 6.841 -3.826 -7.439 1.00 11.33 H new ATOM 0 HB2 CYS A 4 8.175 -2.695 -5.330 1.00 43.14 H new ATOM 0 HB3 CYS A 4 9.481 -3.585 -6.086 1.00 43.14 H new ATOM 55 N LEU A 5 8.698 -6.332 -6.445 1.00 42.41 N ATOM 56 CA LEU A 5 9.432 -7.508 -6.899 1.00 21.15 C ATOM 57 C LEU A 5 9.334 -8.638 -5.878 1.00 51.24 C ATOM 58 O LEU A 5 9.861 -8.536 -4.771 1.00 11.35 O ATOM 59 CB LEU A 5 10.900 -7.154 -7.145 1.00 32.21 C ATOM 60 CG LEU A 5 11.705 -8.163 -7.965 1.00 11.11 C ATOM 61 CD1 LEU A 5 11.881 -7.671 -9.393 1.00 53.31 C ATOM 62 CD2 LEU A 5 13.058 -8.419 -7.317 1.00 13.33 C ATOM 0 H LEU A 5 8.543 -6.294 -5.438 1.00 42.41 H new ATOM 0 HA LEU A 5 8.985 -7.847 -7.834 1.00 21.15 H new ATOM 0 HB2 LEU A 5 10.941 -6.190 -7.651 1.00 32.21 H new ATOM 0 HB3 LEU A 5 11.389 -7.028 -6.179 1.00 32.21 H new ATOM 0 HG LEU A 5 11.153 -9.103 -7.991 1.00 11.11 H new ATOM 0 HD11 LEU A 5 12.456 -8.402 -9.961 1.00 53.31 H new ATOM 0 HD12 LEU A 5 10.903 -7.540 -9.856 1.00 53.31 H new ATOM 0 HD13 LEU A 5 12.410 -6.718 -9.387 1.00 53.31 H new ATOM 0 HD21 LEU A 5 13.617 -9.139 -7.914 1.00 13.33 H new ATOM 0 HD22 LEU A 5 13.616 -7.485 -7.259 1.00 13.33 H new ATOM 0 HD23 LEU A 5 12.911 -8.817 -6.313 1.00 13.33 H new ATOM 74 N VAL A 6 8.657 -9.716 -6.261 1.00 21.23 N ATOM 75 CA VAL A 6 8.493 -10.867 -5.381 1.00 35.11 C ATOM 76 C VAL A 6 9.477 -11.976 -5.736 1.00 53.14 C ATOM 77 O VAL A 6 9.852 -12.138 -6.897 1.00 53.13 O ATOM 78 CB VAL A 6 7.059 -11.426 -5.450 1.00 61.44 C ATOM 79 CG1 VAL A 6 6.746 -11.921 -6.855 1.00 2.35 C ATOM 80 CG2 VAL A 6 6.872 -12.539 -4.430 1.00 73.34 C ATOM 0 H VAL A 6 8.214 -9.816 -7.174 1.00 21.23 H new ATOM 0 HA VAL A 6 8.692 -10.521 -4.367 1.00 35.11 H new ATOM 0 HB VAL A 6 6.362 -10.623 -5.210 1.00 61.44 H new ATOM 0 HG11 VAL A 6 5.729 -12.312 -6.885 1.00 2.35 H new ATOM 0 HG12 VAL A 6 6.838 -11.095 -7.561 1.00 2.35 H new ATOM 0 HG13 VAL A 6 7.447 -12.710 -7.127 1.00 2.35 H new ATOM 0 HG21 VAL A 6 5.854 -12.922 -4.492 1.00 73.34 H new ATOM 0 HG22 VAL A 6 7.576 -13.345 -4.637 1.00 73.34 H new ATOM 0 HG23 VAL A 6 7.052 -12.149 -3.428 1.00 73.34 H new ATOM 90 N MET A 7 9.891 -12.737 -4.729 1.00 60.20 N ATOM 91 CA MET A 7 10.831 -13.833 -4.936 1.00 10.20 C ATOM 92 C MET A 7 10.116 -15.179 -4.885 1.00 62.41 C ATOM 93 O MET A 7 9.341 -15.463 -3.972 1.00 31.52 O ATOM 94 CB MET A 7 11.938 -13.790 -3.881 1.00 10.41 C ATOM 95 CG MET A 7 11.422 -13.889 -2.454 1.00 61.25 C ATOM 96 SD MET A 7 12.651 -13.386 -1.235 1.00 21.33 S ATOM 97 CE MET A 7 11.638 -12.431 -0.108 1.00 24.23 C ATOM 0 H MET A 7 9.591 -12.615 -3.762 1.00 60.20 H new ATOM 0 HA MET A 7 11.276 -13.715 -5.924 1.00 10.20 H new ATOM 0 HB2 MET A 7 12.635 -14.608 -4.064 1.00 10.41 H new ATOM 0 HB3 MET A 7 12.499 -12.862 -3.992 1.00 10.41 H new ATOM 0 HG2 MET A 7 10.535 -13.265 -2.348 1.00 61.25 H new ATOM 0 HG3 MET A 7 11.115 -14.916 -2.253 1.00 61.25 H new ATOM 0 HE1 MET A 7 12.250 -12.080 0.723 1.00 24.23 H new ATOM 0 HE2 MET A 7 11.216 -11.575 -0.635 1.00 24.23 H new ATOM 0 HE3 MET A 7 10.831 -13.056 0.274 1.00 24.23 H new ATOM 107 N PRO A 8 10.381 -16.029 -5.888 1.00 71.33 N ATOM 108 CA PRO A 8 9.773 -17.360 -5.980 1.00 32.03 C ATOM 109 C PRO A 8 10.294 -18.310 -4.907 1.00 35.32 C ATOM 110 O PRO A 8 9.734 -19.385 -4.691 1.00 32.33 O ATOM 111 CB PRO A 8 10.188 -17.845 -7.371 1.00 23.11 C ATOM 112 CG PRO A 8 11.441 -17.098 -7.674 1.00 24.52 C ATOM 113 CD PRO A 8 11.295 -15.757 -7.010 1.00 53.04 C ATOM 0 HA PRO A 8 8.694 -17.326 -5.830 1.00 32.03 H new ATOM 0 HB2 PRO A 8 10.357 -18.922 -7.381 1.00 23.11 H new ATOM 0 HB3 PRO A 8 9.414 -17.637 -8.110 1.00 23.11 H new ATOM 0 HG2 PRO A 8 12.313 -17.629 -7.293 1.00 24.52 H new ATOM 0 HG3 PRO A 8 11.579 -16.988 -8.750 1.00 24.52 H new ATOM 0 HD2 PRO A 8 12.255 -15.374 -6.663 1.00 53.04 H new ATOM 0 HD3 PRO A 8 10.883 -15.013 -7.692 1.00 53.04 H new ATOM 121 N VAL A 9 11.368 -17.907 -4.236 1.00 41.23 N ATOM 122 CA VAL A 9 11.963 -18.722 -3.184 1.00 64.03 C ATOM 123 C VAL A 9 11.547 -18.227 -1.804 1.00 21.23 C ATOM 124 O VAL A 9 11.262 -17.047 -1.600 1.00 12.01 O ATOM 125 CB VAL A 9 13.501 -18.721 -3.276 1.00 30.12 C ATOM 126 CG1 VAL A 9 13.952 -19.068 -4.686 1.00 63.13 C ATOM 127 CG2 VAL A 9 14.059 -17.373 -2.845 1.00 61.10 C ATOM 0 H VAL A 9 11.844 -17.020 -4.402 1.00 41.23 H new ATOM 0 HA VAL A 9 11.598 -19.739 -3.327 1.00 64.03 H new ATOM 0 HB VAL A 9 13.889 -19.482 -2.599 1.00 30.12 H new ATOM 0 HG11 VAL A 9 15.041 -19.062 -4.731 1.00 63.13 H new ATOM 0 HG12 VAL A 9 13.583 -20.058 -4.953 1.00 63.13 H new ATOM 0 HG13 VAL A 9 13.556 -18.332 -5.386 1.00 63.13 H new ATOM 0 HG21 VAL A 9 15.147 -17.390 -2.916 1.00 61.10 H new ATOM 0 HG22 VAL A 9 13.665 -16.592 -3.495 1.00 61.10 H new ATOM 0 HG23 VAL A 9 13.766 -17.170 -1.815 1.00 61.10 H new ATOM 137 N PRO A 10 11.511 -19.150 -0.831 1.00 3.44 N ATOM 138 CA PRO A 10 11.132 -18.831 0.549 1.00 11.50 C ATOM 139 C PRO A 10 12.182 -17.982 1.258 1.00 43.15 C ATOM 140 O PRO A 10 13.375 -18.285 1.240 1.00 63.41 O ATOM 141 CB PRO A 10 11.019 -20.205 1.213 1.00 75.23 C ATOM 142 CG PRO A 10 11.910 -21.088 0.410 1.00 70.24 C ATOM 143 CD PRO A 10 11.839 -20.575 -1.002 1.00 12.00 C ATOM 0 HA PRO A 10 10.215 -18.244 0.594 1.00 11.50 H new ATOM 0 HB2 PRO A 10 11.334 -20.168 2.256 1.00 75.23 H new ATOM 0 HB3 PRO A 10 9.991 -20.566 1.203 1.00 75.23 H new ATOM 0 HG2 PRO A 10 12.933 -21.056 0.786 1.00 70.24 H new ATOM 0 HG3 PRO A 10 11.583 -22.126 0.465 1.00 70.24 H new ATOM 0 HD2 PRO A 10 12.785 -20.709 -1.526 1.00 12.00 H new ATOM 0 HD3 PRO A 10 11.077 -21.096 -1.581 1.00 12.00 H new ATOM 151 N PRO A 11 11.731 -16.893 1.897 1.00 1.31 N ATOM 152 CA PRO A 11 10.313 -16.521 1.924 1.00 23.24 C ATOM 153 C PRO A 11 9.811 -16.050 0.564 1.00 61.42 C ATOM 154 O PRO A 11 10.454 -15.235 -0.098 1.00 72.44 O ATOM 155 CB PRO A 11 10.266 -15.375 2.938 1.00 45.34 C ATOM 156 CG PRO A 11 11.637 -14.792 2.914 1.00 64.01 C ATOM 157 CD PRO A 11 12.570 -15.940 2.642 1.00 4.44 C ATOM 0 HA PRO A 11 9.675 -17.366 2.185 1.00 23.24 H new ATOM 0 HB2 PRO A 11 9.516 -14.634 2.663 1.00 45.34 H new ATOM 0 HB3 PRO A 11 10.007 -15.737 3.933 1.00 45.34 H new ATOM 0 HG2 PRO A 11 11.723 -14.028 2.141 1.00 64.01 H new ATOM 0 HG3 PRO A 11 11.874 -14.313 3.864 1.00 64.01 H new ATOM 0 HD2 PRO A 11 13.435 -15.625 2.059 1.00 4.44 H new ATOM 0 HD3 PRO A 11 12.950 -16.376 3.566 1.00 4.44 H new ATOM 165 N PHE A 12 8.659 -16.568 0.152 1.00 34.31 N ATOM 166 CA PHE A 12 8.070 -16.201 -1.131 1.00 2.13 C ATOM 167 C PHE A 12 7.547 -14.768 -1.099 1.00 0.14 C ATOM 168 O PHE A 12 7.082 -14.243 -2.110 1.00 4.31 O ATOM 169 CB PHE A 12 6.935 -17.162 -1.489 1.00 62.32 C ATOM 170 CG PHE A 12 7.250 -18.600 -1.189 1.00 41.04 C ATOM 171 CD1 PHE A 12 8.182 -19.291 -1.946 1.00 64.13 C ATOM 172 CD2 PHE A 12 6.614 -19.260 -0.150 1.00 63.13 C ATOM 173 CE1 PHE A 12 8.473 -20.614 -1.673 1.00 23.21 C ATOM 174 CE2 PHE A 12 6.901 -20.583 0.128 1.00 25.21 C ATOM 175 CZ PHE A 12 7.833 -21.261 -0.634 1.00 1.33 C ATOM 0 H PHE A 12 8.114 -17.244 0.688 1.00 34.31 H new ATOM 0 HA PHE A 12 8.847 -16.269 -1.892 1.00 2.13 H new ATOM 0 HB2 PHE A 12 6.038 -16.873 -0.941 1.00 62.32 H new ATOM 0 HB3 PHE A 12 6.706 -17.062 -2.550 1.00 62.32 H new ATOM 0 HD1 PHE A 12 8.687 -18.790 -2.759 1.00 64.13 H new ATOM 0 HD2 PHE A 12 5.886 -18.734 0.450 1.00 63.13 H new ATOM 0 HE1 PHE A 12 9.201 -21.142 -2.272 1.00 23.21 H new ATOM 0 HE2 PHE A 12 6.397 -21.086 0.940 1.00 25.21 H new ATOM 0 HZ PHE A 12 8.061 -22.294 -0.418 1.00 1.33 H new ATOM 185 N ALA A 13 7.626 -14.142 0.071 1.00 50.51 N ATOM 186 CA ALA A 13 7.162 -12.769 0.235 1.00 23.55 C ATOM 187 C ALA A 13 7.834 -11.839 -0.769 1.00 11.14 C ATOM 188 O ALA A 13 8.635 -12.275 -1.596 1.00 22.24 O ATOM 189 CB ALA A 13 7.422 -12.292 1.656 1.00 12.45 C ATOM 0 H ALA A 13 8.006 -14.563 0.919 1.00 50.51 H new ATOM 0 HA ALA A 13 6.089 -12.748 0.047 1.00 23.55 H new ATOM 0 HB1 ALA A 13 7.071 -11.266 1.765 1.00 12.45 H new ATOM 0 HB2 ALA A 13 6.890 -12.934 2.358 1.00 12.45 H new ATOM 0 HB3 ALA A 13 8.491 -12.334 1.864 1.00 12.45 H new ATOM 195 N CYS A 14 7.502 -10.555 -0.692 1.00 12.51 N ATOM 196 CA CYS A 14 8.072 -9.562 -1.595 1.00 15.45 C ATOM 197 C CYS A 14 9.415 -9.059 -1.073 1.00 35.04 C ATOM 198 O CYS A 14 9.623 -8.953 0.136 1.00 31.01 O ATOM 199 CB CYS A 14 7.107 -8.386 -1.768 1.00 23.42 C ATOM 200 SG CYS A 14 7.381 -7.418 -3.286 1.00 53.04 S ATOM 0 H CYS A 14 6.841 -10.177 -0.013 1.00 12.51 H new ATOM 0 HA CYS A 14 8.233 -10.037 -2.563 1.00 15.45 H new ATOM 0 HB2 CYS A 14 6.085 -8.766 -1.771 1.00 23.42 H new ATOM 0 HB3 CYS A 14 7.199 -7.725 -0.906 1.00 23.42 H new ATOM 205 N VAL A 15 10.323 -8.751 -1.993 1.00 11.52 N ATOM 206 CA VAL A 15 11.645 -8.258 -1.627 1.00 3.24 C ATOM 207 C VAL A 15 11.684 -6.734 -1.628 1.00 14.35 C ATOM 208 O VAL A 15 12.256 -6.115 -0.730 1.00 62.21 O ATOM 209 CB VAL A 15 12.727 -8.788 -2.586 1.00 24.21 C ATOM 210 CG1 VAL A 15 14.107 -8.322 -2.145 1.00 73.41 C ATOM 211 CG2 VAL A 15 12.669 -10.306 -2.667 1.00 71.14 C ATOM 0 H VAL A 15 10.167 -8.834 -2.998 1.00 11.52 H new ATOM 0 HA VAL A 15 11.851 -8.623 -0.621 1.00 3.24 H new ATOM 0 HB VAL A 15 12.535 -8.386 -3.581 1.00 24.21 H new ATOM 0 HG11 VAL A 15 14.858 -8.706 -2.835 1.00 73.41 H new ATOM 0 HG12 VAL A 15 14.140 -7.232 -2.143 1.00 73.41 H new ATOM 0 HG13 VAL A 15 14.313 -8.693 -1.141 1.00 73.41 H new ATOM 0 HG21 VAL A 15 13.440 -10.664 -3.349 1.00 71.14 H new ATOM 0 HG22 VAL A 15 12.835 -10.730 -1.677 1.00 71.14 H new ATOM 0 HG23 VAL A 15 11.690 -10.614 -3.034 1.00 71.14 H new ATOM 221 N LYS A 16 11.070 -6.133 -2.641 1.00 14.30 N ATOM 222 CA LYS A 16 11.031 -4.680 -2.760 1.00 13.14 C ATOM 223 C LYS A 16 9.599 -4.187 -2.942 1.00 12.04 C ATOM 224 O LYS A 16 8.882 -4.645 -3.832 1.00 45.01 O ATOM 225 CB LYS A 16 11.893 -4.221 -3.937 1.00 41.44 C ATOM 226 CG LYS A 16 11.939 -2.712 -4.106 1.00 14.21 C ATOM 227 CD LYS A 16 13.038 -2.089 -3.261 1.00 74.32 C ATOM 228 CE LYS A 16 12.494 -1.557 -1.944 1.00 63.00 C ATOM 229 NZ LYS A 16 12.038 -0.145 -2.063 1.00 12.44 N ATOM 0 H LYS A 16 10.592 -6.630 -3.392 1.00 14.30 H new ATOM 0 HA LYS A 16 11.429 -4.254 -1.839 1.00 13.14 H new ATOM 0 HB2 LYS A 16 12.908 -4.594 -3.800 1.00 41.44 H new ATOM 0 HB3 LYS A 16 11.510 -4.669 -4.854 1.00 41.44 H new ATOM 0 HG2 LYS A 16 12.103 -2.467 -5.155 1.00 14.21 H new ATOM 0 HG3 LYS A 16 10.977 -2.284 -3.826 1.00 14.21 H new ATOM 0 HD2 LYS A 16 13.811 -2.831 -3.063 1.00 74.32 H new ATOM 0 HD3 LYS A 16 13.509 -1.278 -3.816 1.00 74.32 H new ATOM 0 HE2 LYS A 16 11.663 -2.181 -1.616 1.00 63.00 H new ATOM 0 HE3 LYS A 16 13.266 -1.626 -1.178 1.00 63.00 H new ATOM 0 HZ1 LYS A 16 11.674 0.181 -1.145 1.00 12.44 H new ATOM 0 HZ2 LYS A 16 12.837 0.455 -2.351 1.00 12.44 H new ATOM 0 HZ3 LYS A 16 11.283 -0.083 -2.776 1.00 12.44 H new ATOM 243 N PHE A 17 9.188 -3.250 -2.093 1.00 60.14 N ATOM 244 CA PHE A 17 7.841 -2.695 -2.161 1.00 44.53 C ATOM 245 C PHE A 17 7.855 -1.314 -2.811 1.00 11.24 C ATOM 246 O PHE A 17 8.677 -0.463 -2.470 1.00 0.31 O ATOM 247 CB PHE A 17 7.232 -2.606 -0.761 1.00 2.15 C ATOM 248 CG PHE A 17 6.597 -3.887 -0.301 1.00 55.12 C ATOM 249 CD1 PHE A 17 5.299 -4.203 -0.670 1.00 12.14 C ATOM 250 CD2 PHE A 17 7.297 -4.775 0.500 1.00 53.24 C ATOM 251 CE1 PHE A 17 4.711 -5.381 -0.249 1.00 20.01 C ATOM 252 CE2 PHE A 17 6.714 -5.955 0.923 1.00 44.51 C ATOM 253 CZ PHE A 17 5.420 -6.257 0.549 1.00 34.53 C ATOM 0 H PHE A 17 9.768 -2.860 -1.350 1.00 60.14 H new ATOM 0 HA PHE A 17 7.231 -3.360 -2.773 1.00 44.53 H new ATOM 0 HB2 PHE A 17 8.010 -2.321 -0.053 1.00 2.15 H new ATOM 0 HB3 PHE A 17 6.483 -1.814 -0.749 1.00 2.15 H new ATOM 0 HD1 PHE A 17 4.740 -3.521 -1.294 1.00 12.14 H new ATOM 0 HD2 PHE A 17 8.309 -4.543 0.797 1.00 53.24 H new ATOM 0 HE1 PHE A 17 3.699 -5.616 -0.544 1.00 20.01 H new ATOM 0 HE2 PHE A 17 7.270 -6.640 1.546 1.00 44.51 H new ATOM 0 HZ PHE A 17 4.963 -7.178 0.880 1.00 34.53 H new ATOM 263 N CYS A 18 6.939 -1.099 -3.749 1.00 14.23 N ATOM 264 CA CYS A 18 6.844 0.177 -4.448 1.00 31.12 C ATOM 265 C CYS A 18 5.943 1.147 -3.690 1.00 14.14 C ATOM 266 O CYS A 18 4.842 0.789 -3.269 1.00 44.12 O ATOM 267 CB CYS A 18 6.308 -0.033 -5.865 1.00 75.02 C ATOM 268 SG CYS A 18 7.604 -0.176 -7.137 1.00 72.31 S ATOM 0 H CYS A 18 6.251 -1.793 -4.043 1.00 14.23 H new ATOM 0 HA CYS A 18 7.844 0.607 -4.505 1.00 31.12 H new ATOM 0 HB2 CYS A 18 5.697 -0.936 -5.881 1.00 75.02 H new ATOM 0 HB3 CYS A 18 5.653 0.800 -6.121 1.00 75.02 H new ATOM 273 N SER A 19 6.417 2.377 -3.519 1.00 62.11 N ATOM 274 CA SER A 19 5.657 3.398 -2.809 1.00 15.22 C ATOM 275 C SER A 19 5.214 4.506 -3.760 1.00 73.31 C ATOM 276 O SER A 19 4.036 4.855 -3.816 1.00 52.02 O ATOM 277 CB SER A 19 6.494 3.990 -1.673 1.00 54.23 C ATOM 278 OG SER A 19 6.853 2.994 -0.732 1.00 11.13 O ATOM 0 H SER A 19 7.325 2.690 -3.863 1.00 62.11 H new ATOM 0 HA SER A 19 4.768 2.927 -2.389 1.00 15.22 H new ATOM 0 HB2 SER A 19 7.394 4.450 -2.082 1.00 54.23 H new ATOM 0 HB3 SER A 19 5.931 4.779 -1.175 1.00 54.23 H new ATOM 0 HG SER A 19 7.389 3.397 -0.017 1.00 11.13 H new