USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 1 ALA N :NH3+ -94:sc= 0.0166 (180deg=0) USER MOD Single : A 7 MET CE :methyl -171:sc= -2.72 (180deg=-3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 24:sc= 0.401 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.101 0.784 -0.756 1.00 1.15 N ATOM 2 CA ALA A 1 2.333 0.281 -1.351 1.00 52.31 C ATOM 3 C ALA A 1 2.077 -0.992 -2.149 1.00 75.52 C ATOM 4 O ALA A 1 1.241 -1.815 -1.773 1.00 2.34 O ATOM 5 CB ALA A 1 3.376 0.030 -0.273 1.00 21.25 C ATOM 0 H1 ALA A 1 0.674 1.492 -1.387 1.00 1.15 H new ATOM 0 H2 ALA A 1 0.435 -0.003 -0.618 1.00 1.15 H new ATOM 0 H3 ALA A 1 1.313 1.223 0.163 1.00 1.15 H new ATOM 0 HA ALA A 1 2.711 1.039 -2.037 1.00 52.31 H new ATOM 0 HB1 ALA A 1 4.291 -0.345 -0.732 1.00 21.25 H new ATOM 0 HB2 ALA A 1 3.589 0.962 0.251 1.00 21.25 H new ATOM 0 HB3 ALA A 1 2.997 -0.706 0.436 1.00 21.25 H new ATOM 11 N ARG A 2 2.800 -1.149 -3.253 1.00 54.03 N ATOM 12 CA ARG A 2 2.649 -2.322 -4.106 1.00 34.25 C ATOM 13 C ARG A 2 3.981 -3.045 -4.276 1.00 63.33 C ATOM 14 O ARG A 2 5.044 -2.424 -4.251 1.00 65.53 O ATOM 15 CB ARG A 2 2.097 -1.917 -5.474 1.00 31.42 C ATOM 16 CG ARG A 2 0.834 -1.075 -5.396 1.00 41.03 C ATOM 17 CD ARG A 2 -0.378 -1.920 -5.036 1.00 1.32 C ATOM 18 NE ARG A 2 -0.659 -2.934 -6.048 1.00 41.03 N ATOM 19 CZ ARG A 2 -1.794 -3.623 -6.104 1.00 5.53 C ATOM 20 NH1 ARG A 2 -2.748 -3.406 -5.209 1.00 72.54 N ATOM 21 NH2 ARG A 2 -1.975 -4.529 -7.055 1.00 71.14 N ATOM 0 H ARG A 2 3.496 -0.478 -3.578 1.00 54.03 H new ATOM 0 HA ARG A 2 1.945 -3.002 -3.625 1.00 34.25 H new ATOM 0 HB2 ARG A 2 2.862 -1.360 -6.015 1.00 31.42 H new ATOM 0 HB3 ARG A 2 1.889 -2.817 -6.053 1.00 31.42 H new ATOM 0 HG2 ARG A 2 0.965 -0.289 -4.652 1.00 41.03 H new ATOM 0 HG3 ARG A 2 0.664 -0.583 -6.353 1.00 41.03 H new ATOM 0 HD2 ARG A 2 -0.209 -2.405 -4.074 1.00 1.32 H new ATOM 0 HD3 ARG A 2 -1.248 -1.274 -4.919 1.00 1.32 H new ATOM 0 HE ARG A 2 0.055 -3.124 -6.751 1.00 41.03 H new ATOM 0 HH11 ARG A 2 -2.611 -2.710 -4.476 1.00 72.54 H new ATOM 0 HH12 ARG A 2 -3.619 -3.935 -5.253 1.00 72.54 H new ATOM 0 HH21 ARG A 2 -1.243 -4.698 -7.745 1.00 71.14 H new ATOM 0 HH22 ARG A 2 -2.847 -5.057 -7.097 1.00 71.14 H new ATOM 35 N CYS A 3 3.917 -4.361 -4.449 1.00 73.22 N ATOM 36 CA CYS A 3 5.117 -5.170 -4.623 1.00 20.10 C ATOM 37 C CYS A 3 5.919 -4.700 -5.833 1.00 4.32 C ATOM 38 O CYS A 3 5.367 -4.483 -6.912 1.00 22.30 O ATOM 39 CB CYS A 3 4.744 -6.645 -4.786 1.00 43.15 C ATOM 40 SG CYS A 3 6.174 -7.773 -4.825 1.00 71.32 S ATOM 0 H CYS A 3 3.045 -4.890 -4.472 1.00 73.22 H new ATOM 0 HA CYS A 3 5.735 -5.055 -3.733 1.00 20.10 H new ATOM 0 HB2 CYS A 3 4.088 -6.936 -3.966 1.00 43.15 H new ATOM 0 HB3 CYS A 3 4.175 -6.765 -5.708 1.00 43.15 H new ATOM 45 N CYS A 4 7.226 -4.544 -5.645 1.00 54.21 N ATOM 46 CA CYS A 4 8.105 -4.099 -6.719 1.00 63.33 C ATOM 47 C CYS A 4 8.938 -5.260 -7.256 1.00 75.24 C ATOM 48 O CYS A 4 9.238 -5.324 -8.449 1.00 54.24 O ATOM 49 CB CYS A 4 9.027 -2.983 -6.223 1.00 71.41 C ATOM 50 SG CYS A 4 9.409 -1.721 -7.479 1.00 55.44 S ATOM 0 H CYS A 4 7.699 -4.719 -4.758 1.00 54.21 H new ATOM 0 HA CYS A 4 7.483 -3.715 -7.528 1.00 63.33 H new ATOM 0 HB2 CYS A 4 8.563 -2.497 -5.365 1.00 71.41 H new ATOM 0 HB3 CYS A 4 9.960 -3.426 -5.873 1.00 71.41 H new ATOM 55 N LEU A 5 9.307 -6.176 -6.368 1.00 60.33 N ATOM 56 CA LEU A 5 10.104 -7.336 -6.752 1.00 64.11 C ATOM 57 C LEU A 5 9.865 -8.501 -5.797 1.00 65.32 C ATOM 58 O LEU A 5 10.314 -8.480 -4.651 1.00 35.22 O ATOM 59 CB LEU A 5 11.591 -6.974 -6.771 1.00 74.13 C ATOM 60 CG LEU A 5 12.492 -7.883 -7.608 1.00 10.04 C ATOM 61 CD1 LEU A 5 12.611 -7.355 -9.029 1.00 4.22 C ATOM 62 CD2 LEU A 5 13.866 -8.008 -6.966 1.00 2.21 C ATOM 0 H LEU A 5 9.067 -6.138 -5.377 1.00 60.33 H new ATOM 0 HA LEU A 5 9.798 -7.642 -7.752 1.00 64.11 H new ATOM 0 HB2 LEU A 5 11.692 -5.954 -7.143 1.00 74.13 H new ATOM 0 HB3 LEU A 5 11.958 -6.977 -5.745 1.00 74.13 H new ATOM 0 HG LEU A 5 12.040 -8.874 -7.648 1.00 10.04 H new ATOM 0 HD11 LEU A 5 13.256 -8.015 -9.609 1.00 4.22 H new ATOM 0 HD12 LEU A 5 11.623 -7.318 -9.487 1.00 4.22 H new ATOM 0 HD13 LEU A 5 13.040 -6.353 -9.010 1.00 4.22 H new ATOM 0 HD21 LEU A 5 14.494 -8.658 -7.575 1.00 2.21 H new ATOM 0 HD22 LEU A 5 14.326 -7.022 -6.895 1.00 2.21 H new ATOM 0 HD23 LEU A 5 13.764 -8.433 -5.968 1.00 2.21 H new ATOM 74 N VAL A 6 9.158 -9.519 -6.279 1.00 0.45 N ATOM 75 CA VAL A 6 8.862 -10.695 -5.469 1.00 42.22 C ATOM 76 C VAL A 6 9.859 -11.815 -5.743 1.00 71.35 C ATOM 77 O VAL A 6 10.366 -11.950 -6.857 1.00 32.03 O ATOM 78 CB VAL A 6 7.437 -11.214 -5.734 1.00 73.31 C ATOM 79 CG1 VAL A 6 7.288 -11.651 -7.184 1.00 11.44 C ATOM 80 CG2 VAL A 6 7.102 -12.357 -4.788 1.00 22.34 C ATOM 0 H VAL A 6 8.780 -9.553 -7.226 1.00 0.45 H new ATOM 0 HA VAL A 6 8.941 -10.390 -4.426 1.00 42.22 H new ATOM 0 HB VAL A 6 6.734 -10.402 -5.550 1.00 73.31 H new ATOM 0 HG11 VAL A 6 6.274 -12.015 -7.352 1.00 11.44 H new ATOM 0 HG12 VAL A 6 7.483 -10.804 -7.841 1.00 11.44 H new ATOM 0 HG13 VAL A 6 8.000 -12.448 -7.399 1.00 11.44 H new ATOM 0 HG21 VAL A 6 6.091 -12.712 -4.989 1.00 22.34 H new ATOM 0 HG22 VAL A 6 7.809 -13.173 -4.938 1.00 22.34 H new ATOM 0 HG23 VAL A 6 7.165 -12.007 -3.758 1.00 22.34 H new ATOM 90 N MET A 7 10.135 -12.618 -4.721 1.00 11.34 N ATOM 91 CA MET A 7 11.070 -13.729 -4.852 1.00 43.32 C ATOM 92 C MET A 7 10.327 -15.059 -4.931 1.00 3.44 C ATOM 93 O MET A 7 9.441 -15.350 -4.127 1.00 71.14 O ATOM 94 CB MET A 7 12.045 -13.745 -3.673 1.00 44.34 C ATOM 95 CG MET A 7 11.363 -13.874 -2.322 1.00 34.44 C ATOM 96 SD MET A 7 12.465 -13.491 -0.947 1.00 53.11 S ATOM 97 CE MET A 7 11.389 -12.495 0.082 1.00 33.31 C ATOM 0 H MET A 7 9.724 -12.520 -3.793 1.00 11.34 H new ATOM 0 HA MET A 7 11.631 -13.592 -5.776 1.00 43.32 H new ATOM 0 HB2 MET A 7 12.742 -14.574 -3.800 1.00 44.34 H new ATOM 0 HB3 MET A 7 12.634 -12.828 -3.687 1.00 44.34 H new ATOM 0 HG2 MET A 7 10.502 -13.206 -2.289 1.00 34.44 H new ATOM 0 HG3 MET A 7 10.984 -14.889 -2.206 1.00 34.44 H new ATOM 0 HE1 MET A 7 11.969 -12.049 0.890 1.00 33.31 H new ATOM 0 HE2 MET A 7 10.939 -11.706 -0.520 1.00 33.31 H new ATOM 0 HE3 MET A 7 10.604 -13.123 0.502 1.00 33.31 H new ATOM 107 N PRO A 8 10.695 -15.886 -5.921 1.00 11.54 N ATOM 108 CA PRO A 8 10.075 -17.198 -6.127 1.00 25.02 C ATOM 109 C PRO A 8 10.442 -18.191 -5.029 1.00 40.02 C ATOM 110 O PRO A 8 9.844 -19.262 -4.922 1.00 11.45 O ATOM 111 CB PRO A 8 10.647 -17.653 -7.472 1.00 3.31 C ATOM 112 CG PRO A 8 11.943 -16.928 -7.597 1.00 71.22 C ATOM 113 CD PRO A 8 11.744 -15.603 -6.915 1.00 20.14 C ATOM 0 HA PRO A 8 8.987 -17.142 -6.108 1.00 25.02 H new ATOM 0 HB2 PRO A 8 10.794 -18.733 -7.495 1.00 3.31 H new ATOM 0 HB3 PRO A 8 9.974 -17.405 -8.293 1.00 3.31 H new ATOM 0 HG2 PRO A 8 12.751 -17.490 -7.129 1.00 71.22 H new ATOM 0 HG3 PRO A 8 12.214 -16.791 -8.644 1.00 71.22 H new ATOM 0 HD2 PRO A 8 12.661 -15.252 -6.442 1.00 20.14 H new ATOM 0 HD3 PRO A 8 11.433 -14.831 -7.619 1.00 20.14 H new ATOM 121 N VAL A 9 11.429 -17.829 -4.215 1.00 53.23 N ATOM 122 CA VAL A 9 11.874 -18.688 -3.124 1.00 51.43 C ATOM 123 C VAL A 9 11.303 -18.221 -1.790 1.00 21.22 C ATOM 124 O VAL A 9 11.018 -17.041 -1.587 1.00 3.23 O ATOM 125 CB VAL A 9 13.411 -18.722 -3.029 1.00 32.22 C ATOM 126 CG1 VAL A 9 14.023 -19.051 -4.382 1.00 11.40 C ATOM 127 CG2 VAL A 9 13.941 -17.398 -2.502 1.00 4.44 C ATOM 0 H VAL A 9 11.935 -16.947 -4.291 1.00 53.23 H new ATOM 0 HA VAL A 9 11.508 -19.692 -3.341 1.00 51.43 H new ATOM 0 HB VAL A 9 13.697 -19.506 -2.328 1.00 32.22 H new ATOM 0 HG11 VAL A 9 15.109 -19.070 -4.295 1.00 11.40 H new ATOM 0 HG12 VAL A 9 13.668 -20.027 -4.714 1.00 11.40 H new ATOM 0 HG13 VAL A 9 13.731 -18.292 -5.108 1.00 11.40 H new ATOM 0 HG21 VAL A 9 15.029 -17.440 -2.441 1.00 4.44 H new ATOM 0 HG22 VAL A 9 13.646 -16.594 -3.176 1.00 4.44 H new ATOM 0 HG23 VAL A 9 13.529 -17.210 -1.510 1.00 4.44 H new ATOM 137 N PRO A 10 11.131 -19.169 -0.856 1.00 44.22 N ATOM 138 CA PRO A 10 10.594 -18.879 0.476 1.00 10.15 C ATOM 139 C PRO A 10 11.567 -18.075 1.332 1.00 41.54 C ATOM 140 O PRO A 10 12.747 -18.406 1.451 1.00 72.03 O ATOM 141 CB PRO A 10 10.374 -20.268 1.080 1.00 20.31 C ATOM 142 CG PRO A 10 11.339 -21.149 0.364 1.00 32.44 C ATOM 143 CD PRO A 10 11.449 -20.596 -1.029 1.00 64.25 C ATOM 0 HA PRO A 10 9.690 -18.272 0.427 1.00 10.15 H new ATOM 0 HB2 PRO A 10 10.560 -20.267 2.154 1.00 20.31 H new ATOM 0 HB3 PRO A 10 9.348 -20.605 0.935 1.00 20.31 H new ATOM 0 HG2 PRO A 10 12.309 -21.150 0.861 1.00 32.44 H new ATOM 0 HG3 PRO A 10 10.988 -22.181 0.348 1.00 32.44 H new ATOM 0 HD2 PRO A 10 12.449 -20.738 -1.440 1.00 64.25 H new ATOM 0 HD3 PRO A 10 10.752 -21.083 -1.711 1.00 64.25 H new ATOM 151 N PRO A 11 11.064 -16.992 1.942 1.00 13.34 N ATOM 152 CA PRO A 11 9.661 -16.587 1.808 1.00 62.04 C ATOM 153 C PRO A 11 9.339 -16.069 0.410 1.00 61.20 C ATOM 154 O PRO A 11 10.072 -15.249 -0.143 1.00 51.12 O ATOM 155 CB PRO A 11 9.515 -15.466 2.840 1.00 75.40 C ATOM 156 CG PRO A 11 10.890 -14.916 3.000 1.00 32.41 C ATOM 157 CD PRO A 11 11.825 -16.079 2.811 1.00 1.34 C ATOM 0 HA PRO A 11 8.979 -17.422 1.966 1.00 62.04 H new ATOM 0 HB2 PRO A 11 8.820 -14.700 2.496 1.00 75.40 H new ATOM 0 HB3 PRO A 11 9.128 -15.846 3.785 1.00 75.40 H new ATOM 0 HG2 PRO A 11 11.086 -14.134 2.266 1.00 32.41 H new ATOM 0 HG3 PRO A 11 11.019 -14.468 3.985 1.00 32.41 H new ATOM 0 HD2 PRO A 11 12.762 -15.770 2.347 1.00 1.34 H new ATOM 0 HD3 PRO A 11 12.080 -16.548 3.761 1.00 1.34 H new ATOM 165 N PHE A 12 8.238 -16.553 -0.156 1.00 44.11 N ATOM 166 CA PHE A 12 7.820 -16.139 -1.490 1.00 55.12 C ATOM 167 C PHE A 12 7.324 -14.696 -1.481 1.00 45.43 C ATOM 168 O PHE A 12 7.008 -14.130 -2.528 1.00 31.44 O ATOM 169 CB PHE A 12 6.719 -17.064 -2.012 1.00 74.43 C ATOM 170 CG PHE A 12 6.968 -18.517 -1.722 1.00 5.33 C ATOM 171 CD1 PHE A 12 7.970 -19.207 -2.385 1.00 23.14 C ATOM 172 CD2 PHE A 12 6.201 -19.192 -0.786 1.00 41.40 C ATOM 173 CE1 PHE A 12 8.203 -20.543 -2.119 1.00 61.53 C ATOM 174 CE2 PHE A 12 6.430 -20.528 -0.516 1.00 54.43 C ATOM 175 CZ PHE A 12 7.431 -21.205 -1.185 1.00 11.24 C ATOM 0 H PHE A 12 7.620 -17.232 0.288 1.00 44.11 H new ATOM 0 HA PHE A 12 8.684 -16.204 -2.151 1.00 55.12 H new ATOM 0 HB2 PHE A 12 5.768 -16.771 -1.567 1.00 74.43 H new ATOM 0 HB3 PHE A 12 6.622 -16.928 -3.089 1.00 74.43 H new ATOM 0 HD1 PHE A 12 8.576 -18.695 -3.118 1.00 23.14 H new ATOM 0 HD2 PHE A 12 5.415 -18.668 -0.262 1.00 41.40 H new ATOM 0 HE1 PHE A 12 8.988 -21.069 -2.641 1.00 61.53 H new ATOM 0 HE2 PHE A 12 5.827 -21.042 0.218 1.00 54.43 H new ATOM 0 HZ PHE A 12 7.609 -22.250 -0.978 1.00 11.24 H new ATOM 185 N ALA A 13 7.260 -14.106 -0.292 1.00 41.32 N ATOM 186 CA ALA A 13 6.805 -12.729 -0.146 1.00 44.42 C ATOM 187 C ALA A 13 7.629 -11.784 -1.015 1.00 12.54 C ATOM 188 O ALA A 13 8.522 -12.214 -1.745 1.00 32.31 O ATOM 189 CB ALA A 13 6.874 -12.302 1.313 1.00 74.12 C ATOM 0 H ALA A 13 7.518 -14.560 0.584 1.00 41.32 H new ATOM 0 HA ALA A 13 5.769 -12.677 -0.480 1.00 44.42 H new ATOM 0 HB1 ALA A 13 6.531 -11.272 1.407 1.00 74.12 H new ATOM 0 HB2 ALA A 13 6.237 -12.952 1.913 1.00 74.12 H new ATOM 0 HB3 ALA A 13 7.903 -12.376 1.665 1.00 74.12 H new ATOM 195 N CYS A 14 7.323 -10.493 -0.931 1.00 73.14 N ATOM 196 CA CYS A 14 8.033 -9.486 -1.710 1.00 63.43 C ATOM 197 C CYS A 14 9.305 -9.042 -0.994 1.00 1.13 C ATOM 198 O CYS A 14 9.372 -9.045 0.236 1.00 74.04 O ATOM 199 CB CYS A 14 7.130 -8.278 -1.966 1.00 62.22 C ATOM 200 SG CYS A 14 7.642 -7.254 -3.383 1.00 1.10 S ATOM 0 H CYS A 14 6.588 -10.120 -0.331 1.00 73.14 H new ATOM 0 HA CYS A 14 8.311 -9.931 -2.665 1.00 63.43 H new ATOM 0 HB2 CYS A 14 6.112 -8.628 -2.134 1.00 62.22 H new ATOM 0 HB3 CYS A 14 7.110 -7.657 -1.071 1.00 62.22 H new ATOM 205 N VAL A 15 10.313 -8.660 -1.771 1.00 41.54 N ATOM 206 CA VAL A 15 11.583 -8.211 -1.212 1.00 54.21 C ATOM 207 C VAL A 15 11.674 -6.689 -1.208 1.00 62.01 C ATOM 208 O VAL A 15 12.193 -6.089 -0.266 1.00 71.33 O ATOM 209 CB VAL A 15 12.776 -8.784 -1.999 1.00 4.13 C ATOM 210 CG1 VAL A 15 14.090 -8.357 -1.362 1.00 21.22 C ATOM 211 CG2 VAL A 15 12.682 -10.300 -2.080 1.00 74.03 C ATOM 0 H VAL A 15 10.275 -8.652 -2.790 1.00 41.54 H new ATOM 0 HA VAL A 15 11.625 -8.577 -0.186 1.00 54.21 H new ATOM 0 HB VAL A 15 12.745 -8.386 -3.013 1.00 4.13 H new ATOM 0 HG11 VAL A 15 14.922 -8.771 -1.932 1.00 21.22 H new ATOM 0 HG12 VAL A 15 14.157 -7.269 -1.361 1.00 21.22 H new ATOM 0 HG13 VAL A 15 14.134 -8.724 -0.337 1.00 21.22 H new ATOM 0 HG21 VAL A 15 13.533 -10.688 -2.640 1.00 74.03 H new ATOM 0 HG22 VAL A 15 12.688 -10.719 -1.074 1.00 74.03 H new ATOM 0 HG23 VAL A 15 11.758 -10.581 -2.585 1.00 74.03 H new ATOM 221 N LYS A 16 11.166 -6.069 -2.268 1.00 3.44 N ATOM 222 CA LYS A 16 11.188 -4.616 -2.387 1.00 41.44 C ATOM 223 C LYS A 16 9.807 -4.079 -2.749 1.00 11.45 C ATOM 224 O LYS A 16 9.217 -4.480 -3.752 1.00 34.03 O ATOM 225 CB LYS A 16 12.207 -4.186 -3.445 1.00 52.25 C ATOM 226 CG LYS A 16 12.317 -2.680 -3.607 1.00 52.54 C ATOM 227 CD LYS A 16 13.250 -2.074 -2.573 1.00 22.25 C ATOM 228 CE LYS A 16 14.694 -2.085 -3.050 1.00 42.44 C ATOM 229 NZ LYS A 16 14.986 -0.941 -3.959 1.00 20.22 N ATOM 0 H LYS A 16 10.734 -6.550 -3.057 1.00 3.44 H new ATOM 0 HA LYS A 16 11.478 -4.202 -1.422 1.00 41.44 H new ATOM 0 HB2 LYS A 16 13.185 -4.587 -3.179 1.00 52.25 H new ATOM 0 HB3 LYS A 16 11.931 -4.627 -4.403 1.00 52.25 H new ATOM 0 HG2 LYS A 16 12.681 -2.447 -4.608 1.00 52.54 H new ATOM 0 HG3 LYS A 16 11.328 -2.230 -3.514 1.00 52.54 H new ATOM 0 HD2 LYS A 16 12.944 -1.050 -2.361 1.00 22.25 H new ATOM 0 HD3 LYS A 16 13.170 -2.630 -1.639 1.00 22.25 H new ATOM 0 HE2 LYS A 16 15.361 -2.045 -2.189 1.00 42.44 H new ATOM 0 HE3 LYS A 16 14.898 -3.022 -3.568 1.00 42.44 H new ATOM 0 HZ1 LYS A 16 15.980 -0.984 -4.262 1.00 20.22 H new ATOM 0 HZ2 LYS A 16 14.367 -0.993 -4.793 1.00 20.22 H new ATOM 0 HZ3 LYS A 16 14.815 -0.046 -3.457 1.00 20.22 H new ATOM 243 N PHE A 17 9.297 -3.168 -1.926 1.00 3.13 N ATOM 244 CA PHE A 17 7.985 -2.575 -2.159 1.00 65.41 C ATOM 245 C PHE A 17 8.118 -1.196 -2.798 1.00 34.01 C ATOM 246 O PHE A 17 8.912 -0.367 -2.354 1.00 3.13 O ATOM 247 CB PHE A 17 7.209 -2.469 -0.845 1.00 23.12 C ATOM 248 CG PHE A 17 6.457 -3.720 -0.490 1.00 10.30 C ATOM 249 CD1 PHE A 17 5.264 -4.029 -1.122 1.00 74.05 C ATOM 250 CD2 PHE A 17 6.943 -4.586 0.475 1.00 24.25 C ATOM 251 CE1 PHE A 17 4.569 -5.179 -0.797 1.00 41.22 C ATOM 252 CE2 PHE A 17 6.253 -5.738 0.805 1.00 44.23 C ATOM 253 CZ PHE A 17 5.065 -6.035 0.167 1.00 42.14 C ATOM 0 H PHE A 17 9.773 -2.824 -1.092 1.00 3.13 H new ATOM 0 HA PHE A 17 7.437 -3.222 -2.844 1.00 65.41 H new ATOM 0 HB2 PHE A 17 7.904 -2.232 -0.040 1.00 23.12 H new ATOM 0 HB3 PHE A 17 6.506 -1.639 -0.914 1.00 23.12 H new ATOM 0 HD1 PHE A 17 4.872 -3.364 -1.877 1.00 74.05 H new ATOM 0 HD2 PHE A 17 7.872 -4.359 0.976 1.00 24.25 H new ATOM 0 HE1 PHE A 17 3.639 -5.408 -1.296 1.00 41.22 H new ATOM 0 HE2 PHE A 17 6.643 -6.404 1.560 1.00 44.23 H new ATOM 0 HZ PHE A 17 4.525 -6.935 0.421 1.00 42.14 H new ATOM 263 N CYS A 18 7.333 -0.957 -3.844 1.00 24.52 N ATOM 264 CA CYS A 18 7.362 0.320 -4.546 1.00 32.11 C ATOM 265 C CYS A 18 6.398 1.314 -3.905 1.00 53.33 C ATOM 266 O CYS A 18 5.242 0.988 -3.635 1.00 50.10 O ATOM 267 CB CYS A 18 7.004 0.123 -6.020 1.00 52.24 C ATOM 268 SG CYS A 18 8.442 0.100 -7.138 1.00 61.20 S ATOM 0 H CYS A 18 6.669 -1.632 -4.224 1.00 24.52 H new ATOM 0 HA CYS A 18 8.372 0.723 -4.475 1.00 32.11 H new ATOM 0 HB2 CYS A 18 6.458 -0.814 -6.128 1.00 52.24 H new ATOM 0 HB3 CYS A 18 6.330 0.922 -6.329 1.00 52.24 H new ATOM 273 N SER A 19 6.882 2.529 -3.666 1.00 32.35 N ATOM 274 CA SER A 19 6.065 3.570 -3.054 1.00 11.24 C ATOM 275 C SER A 19 5.378 4.418 -4.120 1.00 11.34 C ATOM 276 O SER A 19 6.030 4.965 -5.007 1.00 64.14 O ATOM 277 CB SER A 19 6.925 4.460 -2.154 1.00 60.10 C ATOM 278 OG SER A 19 7.842 5.223 -2.919 1.00 1.25 O ATOM 0 H SER A 19 7.835 2.816 -3.887 1.00 32.35 H new ATOM 0 HA SER A 19 5.298 3.087 -2.449 1.00 11.24 H new ATOM 0 HB2 SER A 19 6.284 5.127 -1.577 1.00 60.10 H new ATOM 0 HB3 SER A 19 7.468 3.843 -1.439 1.00 60.10 H new ATOM 0 HG SER A 19 7.505 5.318 -3.834 1.00 1.25 H new TER 284 SER A 19