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+ -99:sc= 0.0337 (180deg=0) USER MOD Single : A 7 MET CE :methyl -169:sc= -3.03 (180deg=-3.39!) 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 1 N ALA A 1 1.265 0.718 -0.696 1.00 22.22 N ATOM 2 CA ALA A 1 2.487 0.276 -1.358 1.00 14.44 C ATOM 3 C ALA A 1 2.252 -1.011 -2.141 1.00 40.31 C ATOM 4 O ALA A 1 1.418 -1.834 -1.765 1.00 21.43 O ATOM 5 CB ALA A 1 3.598 0.080 -0.338 1.00 4.54 C ATOM 0 H1 ALA A 1 0.813 1.463 -1.263 1.00 22.22 H new ATOM 0 H2 ALA A 1 0.613 -0.086 -0.598 1.00 22.22 H new ATOM 0 H3 ALA A 1 1.497 1.093 0.246 1.00 22.22 H new ATOM 0 HA ALA A 1 2.789 1.050 -2.064 1.00 14.44 H new ATOM 0 HB1 ALA A 1 4.504 -0.250 -0.846 1.00 4.54 H new ATOM 0 HB2 ALA A 1 3.792 1.022 0.174 1.00 4.54 H new ATOM 0 HB3 ALA A 1 3.295 -0.673 0.390 1.00 4.54 H new ATOM 11 N ARG A 2 2.992 -1.177 -3.232 1.00 41.14 N ATOM 12 CA ARG A 2 2.863 -2.363 -4.070 1.00 32.21 C ATOM 13 C ARG A 2 4.204 -3.077 -4.212 1.00 40.14 C ATOM 14 O ARG A 2 5.263 -2.460 -4.095 1.00 43.04 O ATOM 15 CB ARG A 2 2.326 -1.983 -5.451 1.00 2.40 C ATOM 16 CG ARG A 2 1.114 -1.067 -5.402 1.00 73.32 C ATOM 17 CD ARG A 2 -0.109 -1.790 -4.858 1.00 65.33 C ATOM 18 NE ARG A 2 -0.898 -2.407 -5.921 1.00 41.32 N ATOM 19 CZ ARG A 2 -2.060 -3.016 -5.715 1.00 12.24 C ATOM 20 NH1 ARG A 2 -2.566 -3.089 -4.491 1.00 64.21 N ATOM 21 NH2 ARG A 2 -2.720 -3.553 -6.733 1.00 44.33 N ATOM 0 H ARG A 2 3.687 -0.505 -3.556 1.00 41.14 H new ATOM 0 HA ARG A 2 2.159 -3.042 -3.589 1.00 32.21 H new ATOM 0 HB2 ARG A 2 3.118 -1.493 -6.017 1.00 2.40 H new ATOM 0 HB3 ARG A 2 2.062 -2.892 -5.992 1.00 2.40 H new ATOM 0 HG2 ARG A 2 1.335 -0.202 -4.776 1.00 73.32 H new ATOM 0 HG3 ARG A 2 0.900 -0.690 -6.402 1.00 73.32 H new ATOM 0 HD2 ARG A 2 0.208 -2.556 -4.150 1.00 65.33 H new ATOM 0 HD3 ARG A 2 -0.732 -1.085 -4.307 1.00 65.33 H new ATOM 0 HE ARG A 2 -0.537 -2.368 -6.874 1.00 41.32 H new ATOM 0 HH11 ARG A 2 -2.062 -2.677 -3.706 1.00 64.21 H new ATOM 0 HH12 ARG A 2 -3.459 -3.557 -4.335 1.00 64.21 H new ATOM 0 HH21 ARG A 2 -2.335 -3.499 -7.676 1.00 44.33 H new ATOM 0 HH22 ARG A 2 -3.612 -4.020 -6.573 1.00 44.33 H new ATOM 35 N CYS A 3 4.151 -4.380 -4.465 1.00 72.32 N ATOM 36 CA CYS A 3 5.360 -5.179 -4.623 1.00 21.21 C ATOM 37 C CYS A 3 6.138 -4.750 -5.864 1.00 14.02 C ATOM 38 O CYS A 3 5.555 -4.505 -6.921 1.00 5.11 O ATOM 39 CB CYS A 3 5.006 -6.665 -4.718 1.00 4.33 C ATOM 40 SG CYS A 3 6.444 -7.757 -4.959 1.00 31.31 S ATOM 0 H CYS A 3 3.283 -4.906 -4.565 1.00 72.32 H new ATOM 0 HA CYS A 3 5.989 -5.017 -3.748 1.00 21.21 H new ATOM 0 HB2 CYS A 3 4.486 -6.963 -3.808 1.00 4.33 H new ATOM 0 HB3 CYS A 3 4.310 -6.810 -5.545 1.00 4.33 H new ATOM 45 N CYS A 4 7.456 -4.661 -5.728 1.00 24.44 N ATOM 46 CA CYS A 4 8.315 -4.262 -6.836 1.00 21.10 C ATOM 47 C CYS A 4 9.150 -5.440 -7.329 1.00 24.22 C ATOM 48 O CYS A 4 9.396 -5.583 -8.527 1.00 71.33 O ATOM 49 CB CYS A 4 9.233 -3.115 -6.410 1.00 1.24 C ATOM 50 SG CYS A 4 9.469 -1.838 -7.687 1.00 4.40 S ATOM 0 H CYS A 4 7.953 -4.860 -4.860 1.00 24.44 H new ATOM 0 HA CYS A 4 7.678 -3.924 -7.653 1.00 21.10 H new ATOM 0 HB2 CYS A 4 8.821 -2.647 -5.516 1.00 1.24 H new ATOM 0 HB3 CYS A 4 10.206 -3.524 -6.137 1.00 1.24 H new ATOM 55 N LEU A 5 9.584 -6.281 -6.397 1.00 22.44 N ATOM 56 CA LEU A 5 10.392 -7.448 -6.735 1.00 71.11 C ATOM 57 C LEU A 5 10.099 -8.607 -5.787 1.00 40.32 C ATOM 58 O LEU A 5 10.534 -8.605 -4.635 1.00 74.44 O ATOM 59 CB LEU A 5 11.880 -7.095 -6.683 1.00 75.53 C ATOM 60 CG LEU A 5 12.798 -7.929 -7.578 1.00 3.53 C ATOM 61 CD1 LEU A 5 12.859 -7.338 -8.978 1.00 4.23 C ATOM 62 CD2 LEU A 5 14.192 -8.019 -6.974 1.00 1.34 C ATOM 0 H LEU A 5 9.390 -6.177 -5.401 1.00 22.44 H new ATOM 0 HA LEU A 5 10.133 -7.757 -7.748 1.00 71.11 H new ATOM 0 HB2 LEU A 5 11.994 -6.046 -6.956 1.00 75.53 H new ATOM 0 HB3 LEU A 5 12.221 -7.195 -5.653 1.00 75.53 H new ATOM 0 HG LEU A 5 12.388 -8.937 -7.649 1.00 3.53 H new ATOM 0 HD11 LEU A 5 13.517 -7.944 -9.601 1.00 4.23 H new ATOM 0 HD12 LEU A 5 11.859 -7.325 -9.411 1.00 4.23 H new ATOM 0 HD13 LEU A 5 13.245 -6.320 -8.927 1.00 4.23 H new ATOM 0 HD21 LEU A 5 14.832 -8.616 -7.624 1.00 1.34 H new ATOM 0 HD22 LEU A 5 14.610 -7.017 -6.873 1.00 1.34 H new ATOM 0 HD23 LEU A 5 14.133 -8.488 -5.992 1.00 1.34 H new ATOM 74 N VAL A 6 9.361 -9.596 -6.280 1.00 72.15 N ATOM 75 CA VAL A 6 9.013 -10.763 -5.479 1.00 35.11 C ATOM 76 C VAL A 6 9.990 -11.908 -5.721 1.00 0.30 C ATOM 77 O VAL A 6 10.517 -12.064 -6.822 1.00 25.43 O ATOM 78 CB VAL A 6 7.584 -11.249 -5.786 1.00 73.14 C ATOM 79 CG1 VAL A 6 7.456 -11.641 -7.250 1.00 64.45 C ATOM 80 CG2 VAL A 6 7.210 -12.412 -4.880 1.00 24.22 C ATOM 0 H VAL A 6 8.992 -9.612 -7.231 1.00 72.15 H new ATOM 0 HA VAL A 6 9.068 -10.457 -4.434 1.00 35.11 H new ATOM 0 HB VAL A 6 6.891 -10.430 -5.592 1.00 73.14 H new ATOM 0 HG11 VAL A 6 6.440 -11.982 -7.448 1.00 64.45 H new ATOM 0 HG12 VAL A 6 7.678 -10.779 -7.878 1.00 64.45 H new ATOM 0 HG13 VAL A 6 8.158 -12.444 -7.474 1.00 64.45 H new ATOM 0 HG21 VAL A 6 6.197 -12.742 -5.111 1.00 24.22 H new ATOM 0 HG22 VAL A 6 7.906 -13.236 -5.040 1.00 24.22 H new ATOM 0 HG23 VAL A 6 7.259 -12.093 -3.839 1.00 24.22 H new ATOM 90 N MET A 7 10.227 -12.706 -4.685 1.00 15.41 N ATOM 91 CA MET A 7 11.140 -13.838 -4.786 1.00 10.02 C ATOM 92 C MET A 7 10.370 -15.152 -4.870 1.00 52.15 C ATOM 93 O MET A 7 9.458 -15.416 -4.086 1.00 62.44 O ATOM 94 CB MET A 7 12.087 -13.865 -3.585 1.00 22.13 C ATOM 95 CG MET A 7 11.370 -13.952 -2.247 1.00 43.11 C ATOM 96 SD MET A 7 12.456 -13.597 -0.852 1.00 44.45 S ATOM 97 CE MET A 7 11.399 -12.547 0.141 1.00 12.05 C ATOM 0 H MET A 7 9.799 -12.589 -3.766 1.00 15.41 H new ATOM 0 HA MET A 7 11.725 -13.721 -5.699 1.00 10.02 H new ATOM 0 HB2 MET A 7 12.761 -14.716 -3.683 1.00 22.13 H new ATOM 0 HB3 MET A 7 12.704 -12.967 -3.599 1.00 22.13 H new ATOM 0 HG2 MET A 7 10.535 -13.251 -2.240 1.00 43.11 H new ATOM 0 HG3 MET A 7 10.949 -14.950 -2.129 1.00 43.11 H new ATOM 0 HE1 MET A 7 11.986 -12.087 0.936 1.00 12.05 H new ATOM 0 HE2 MET A 7 10.966 -11.768 -0.487 1.00 12.05 H new ATOM 0 HE3 MET A 7 10.600 -13.145 0.579 1.00 12.05 H new ATOM 107 N PRO A 8 10.743 -15.996 -5.844 1.00 54.21 N ATOM 108 CA PRO A 8 10.099 -17.296 -6.054 1.00 24.33 C ATOM 109 C PRO A 8 10.417 -18.287 -4.939 1.00 5.21 C ATOM 110 O PRO A 8 9.809 -19.353 -4.850 1.00 60.30 O ATOM 111 CB PRO A 8 10.693 -17.776 -7.381 1.00 1.24 C ATOM 112 CG PRO A 8 12.007 -17.081 -7.481 1.00 21.02 C ATOM 113 CD PRO A 8 11.821 -15.746 -6.815 1.00 2.31 C ATOM 0 HA PRO A 8 9.012 -17.216 -6.062 1.00 24.33 H new ATOM 0 HB2 PRO A 8 10.816 -18.859 -7.391 1.00 1.24 H new ATOM 0 HB3 PRO A 8 10.045 -17.521 -8.220 1.00 1.24 H new ATOM 0 HG2 PRO A 8 12.791 -17.657 -6.989 1.00 21.02 H new ATOM 0 HG3 PRO A 8 12.306 -16.959 -8.522 1.00 21.02 H new ATOM 0 HD2 PRO A 8 12.735 -15.411 -6.324 1.00 2.31 H new ATOM 0 HD3 PRO A 8 11.544 -14.974 -7.533 1.00 2.31 H new ATOM 121 N VAL A 9 11.374 -17.927 -4.089 1.00 64.22 N ATOM 122 CA VAL A 9 11.772 -18.784 -2.979 1.00 22.04 C ATOM 123 C VAL A 9 11.183 -18.288 -1.663 1.00 52.32 C ATOM 124 O VAL A 9 10.927 -17.098 -1.479 1.00 3.45 O ATOM 125 CB VAL A 9 13.305 -18.856 -2.847 1.00 21.53 C ATOM 126 CG1 VAL A 9 13.939 -19.220 -4.181 1.00 24.15 C ATOM 127 CG2 VAL A 9 13.857 -17.538 -2.326 1.00 65.21 C ATOM 0 H VAL A 9 11.888 -17.048 -4.148 1.00 64.22 H new ATOM 0 HA VAL A 9 11.386 -19.780 -3.194 1.00 22.04 H new ATOM 0 HB VAL A 9 13.555 -19.637 -2.129 1.00 21.53 H new ATOM 0 HG11 VAL A 9 15.022 -19.266 -4.068 1.00 24.15 H new ATOM 0 HG12 VAL A 9 13.566 -20.191 -4.508 1.00 24.15 H new ATOM 0 HG13 VAL A 9 13.683 -18.464 -4.924 1.00 24.15 H new ATOM 0 HG21 VAL A 9 14.941 -17.607 -2.239 1.00 65.21 H new ATOM 0 HG22 VAL A 9 13.599 -16.736 -3.018 1.00 65.21 H new ATOM 0 HG23 VAL A 9 13.427 -17.325 -1.347 1.00 65.21 H new ATOM 137 N PRO A 10 10.961 -19.220 -0.725 1.00 22.31 N ATOM 138 CA PRO A 10 10.400 -18.901 0.591 1.00 21.42 C ATOM 139 C PRO A 10 11.375 -18.116 1.462 1.00 31.32 C ATOM 140 O PRO A 10 12.541 -18.481 1.614 1.00 0.34 O ATOM 141 CB PRO A 10 10.126 -20.278 1.203 1.00 54.53 C ATOM 142 CG PRO A 10 11.082 -21.193 0.519 1.00 34.25 C ATOM 143 CD PRO A 10 11.242 -20.658 -0.877 1.00 10.15 C ATOM 0 HA PRO A 10 9.515 -18.269 0.514 1.00 21.42 H new ATOM 0 HB2 PRO A 10 10.287 -20.271 2.281 1.00 54.53 H new ATOM 0 HB3 PRO A 10 9.094 -20.587 1.037 1.00 54.53 H new ATOM 0 HG2 PRO A 10 12.039 -21.217 1.040 1.00 34.25 H new ATOM 0 HG3 PRO A 10 10.702 -22.214 0.504 1.00 34.25 H new ATOM 0 HD2 PRO A 10 12.247 -20.833 -1.262 1.00 10.15 H new ATOM 0 HD3 PRO A 10 10.548 -21.132 -1.571 1.00 10.15 H new ATOM 151 N PRO A 11 10.889 -17.013 2.049 1.00 14.40 N ATOM 152 CA PRO A 11 9.502 -16.569 1.875 1.00 44.32 C ATOM 153 C PRO A 11 9.231 -16.057 0.464 1.00 35.22 C ATOM 154 O PRO A 11 9.998 -15.261 -0.077 1.00 0.01 O ATOM 155 CB PRO A 11 9.363 -15.433 2.892 1.00 42.15 C ATOM 156 CG PRO A 11 10.750 -14.922 3.080 1.00 14.45 C ATOM 157 CD PRO A 11 11.655 -16.113 2.927 1.00 13.44 C ATOM 0 HA PRO A 11 8.791 -17.382 2.024 1.00 44.32 H new ATOM 0 HB2 PRO A 11 8.699 -14.651 2.524 1.00 42.15 H new ATOM 0 HB3 PRO A 11 8.942 -15.792 3.831 1.00 42.15 H new ATOM 0 HG2 PRO A 11 10.986 -14.155 2.342 1.00 14.45 H new ATOM 0 HG3 PRO A 11 10.868 -14.466 4.063 1.00 14.45 H new ATOM 0 HD2 PRO A 11 12.611 -15.837 2.483 1.00 13.44 H new ATOM 0 HD3 PRO A 11 11.872 -16.579 3.888 1.00 13.44 H new ATOM 165 N PHE A 12 8.133 -16.519 -0.126 1.00 63.04 N ATOM 166 CA PHE A 12 7.760 -16.108 -1.475 1.00 65.31 C ATOM 167 C PHE A 12 7.300 -14.654 -1.493 1.00 1.42 C ATOM 168 O PHE A 12 7.024 -14.092 -2.552 1.00 44.42 O ATOM 169 CB PHE A 12 6.652 -17.012 -2.018 1.00 61.43 C ATOM 170 CG PHE A 12 6.973 -18.477 -1.925 1.00 44.33 C ATOM 171 CD1 PHE A 12 7.637 -19.121 -2.957 1.00 53.11 C ATOM 172 CD2 PHE A 12 6.612 -19.209 -0.806 1.00 74.00 C ATOM 173 CE1 PHE A 12 7.934 -20.468 -2.875 1.00 22.24 C ATOM 174 CE2 PHE A 12 6.907 -20.556 -0.718 1.00 32.33 C ATOM 175 CZ PHE A 12 7.568 -21.187 -1.754 1.00 12.13 C ATOM 0 H PHE A 12 7.487 -17.178 0.308 1.00 63.04 H new ATOM 0 HA PHE A 12 8.640 -16.200 -2.112 1.00 65.31 H new ATOM 0 HB2 PHE A 12 5.731 -16.815 -1.469 1.00 61.43 H new ATOM 0 HB3 PHE A 12 6.463 -16.755 -3.060 1.00 61.43 H new ATOM 0 HD1 PHE A 12 7.926 -18.563 -3.836 1.00 53.11 H new ATOM 0 HD2 PHE A 12 6.094 -18.722 0.007 1.00 74.00 H new ATOM 0 HE1 PHE A 12 8.452 -20.958 -3.686 1.00 22.24 H new ATOM 0 HE2 PHE A 12 6.621 -21.115 0.160 1.00 32.33 H new ATOM 0 HZ PHE A 12 7.798 -22.240 -1.688 1.00 12.13 H new ATOM 185 N ALA A 13 7.219 -14.050 -0.311 1.00 61.43 N ATOM 186 CA ALA A 13 6.794 -12.662 -0.190 1.00 51.52 C ATOM 187 C ALA A 13 7.662 -11.745 -1.046 1.00 73.10 C ATOM 188 O ALA A 13 8.565 -12.204 -1.745 1.00 44.24 O ATOM 189 CB ALA A 13 6.835 -12.222 1.266 1.00 71.01 C ATOM 0 H ALA A 13 7.442 -14.501 0.576 1.00 61.43 H new ATOM 0 HA ALA A 13 5.768 -12.590 -0.551 1.00 51.52 H new ATOM 0 HB1 ALA A 13 6.515 -11.183 1.341 1.00 71.01 H new ATOM 0 HB2 ALA A 13 6.167 -12.851 1.855 1.00 71.01 H new ATOM 0 HB3 ALA A 13 7.852 -12.317 1.646 1.00 71.01 H new ATOM 195 N CYS A 14 7.381 -10.448 -0.987 1.00 3.52 N ATOM 196 CA CYS A 14 8.135 -9.466 -1.757 1.00 42.21 C ATOM 197 C CYS A 14 9.394 -9.037 -1.009 1.00 21.54 C ATOM 198 O CYS A 14 9.424 -9.026 0.222 1.00 1.40 O ATOM 199 CB CYS A 14 7.265 -8.243 -2.055 1.00 70.33 C ATOM 200 SG CYS A 14 7.851 -7.237 -3.456 1.00 61.45 S ATOM 0 H CYS A 14 6.636 -10.052 -0.414 1.00 3.52 H new ATOM 0 HA CYS A 14 8.433 -9.930 -2.697 1.00 42.21 H new ATOM 0 HB2 CYS A 14 6.248 -8.576 -2.261 1.00 70.33 H new ATOM 0 HB3 CYS A 14 7.221 -7.616 -1.165 1.00 70.33 H new ATOM 205 N VAL A 15 10.432 -8.686 -1.761 1.00 2.23 N ATOM 206 CA VAL A 15 11.694 -8.255 -1.170 1.00 35.24 C ATOM 207 C VAL A 15 11.823 -6.736 -1.198 1.00 24.55 C ATOM 208 O VAL A 15 12.382 -6.133 -0.281 1.00 53.32 O ATOM 209 CB VAL A 15 12.898 -8.876 -1.902 1.00 73.04 C ATOM 210 CG1 VAL A 15 14.202 -8.435 -1.256 1.00 32.25 C ATOM 211 CG2 VAL A 15 12.787 -10.393 -1.918 1.00 71.10 C ATOM 0 H VAL A 15 10.424 -8.692 -2.781 1.00 2.23 H new ATOM 0 HA VAL A 15 11.692 -8.597 -0.135 1.00 35.24 H new ATOM 0 HB VAL A 15 12.895 -8.524 -2.933 1.00 73.04 H new ATOM 0 HG11 VAL A 15 15.041 -8.884 -1.787 1.00 32.25 H new ATOM 0 HG12 VAL A 15 14.282 -7.349 -1.303 1.00 32.25 H new ATOM 0 HG13 VAL A 15 14.219 -8.755 -0.214 1.00 32.25 H new ATOM 0 HG21 VAL A 15 13.646 -10.815 -2.439 1.00 71.10 H new ATOM 0 HG22 VAL A 15 12.764 -10.767 -0.894 1.00 71.10 H new ATOM 0 HG23 VAL A 15 11.871 -10.685 -2.432 1.00 71.10 H new ATOM 221 N LYS A 16 11.304 -6.123 -2.255 1.00 73.14 N ATOM 222 CA LYS A 16 11.359 -4.674 -2.404 1.00 11.32 C ATOM 223 C LYS A 16 9.994 -4.114 -2.792 1.00 21.01 C ATOM 224 O LYS A 16 9.454 -4.444 -3.848 1.00 44.33 O ATOM 225 CB LYS A 16 12.399 -4.288 -3.458 1.00 52.41 C ATOM 226 CG LYS A 16 13.021 -2.921 -3.227 1.00 61.50 C ATOM 227 CD LYS A 16 12.545 -1.910 -4.257 1.00 32.55 C ATOM 228 CE LYS A 16 12.089 -0.617 -3.598 1.00 72.33 C ATOM 229 NZ LYS A 16 12.147 0.535 -4.540 1.00 23.01 N ATOM 0 H LYS A 16 10.839 -6.608 -3.023 1.00 73.14 H new ATOM 0 HA LYS A 16 11.648 -4.246 -1.444 1.00 11.32 H new ATOM 0 HB2 LYS A 16 13.188 -5.040 -3.470 1.00 52.41 H new ATOM 0 HB3 LYS A 16 11.930 -4.303 -4.442 1.00 52.41 H new ATOM 0 HG2 LYS A 16 12.768 -2.569 -2.227 1.00 61.50 H new ATOM 0 HG3 LYS A 16 14.107 -3.002 -3.271 1.00 61.50 H new ATOM 0 HD2 LYS A 16 13.351 -1.697 -4.959 1.00 32.55 H new ATOM 0 HD3 LYS A 16 11.724 -2.335 -4.834 1.00 32.55 H new ATOM 0 HE2 LYS A 16 11.069 -0.736 -3.232 1.00 72.33 H new ATOM 0 HE3 LYS A 16 12.717 -0.410 -2.731 1.00 72.33 H new ATOM 0 HZ1 LYS A 16 11.829 1.397 -4.054 1.00 23.01 H new ATOM 0 HZ2 LYS A 16 13.125 0.665 -4.870 1.00 23.01 H new ATOM 0 HZ3 LYS A 16 11.528 0.349 -5.355 1.00 23.01 H new ATOM 243 N PHE A 17 9.441 -3.265 -1.932 1.00 5.11 N ATOM 244 CA PHE A 17 8.140 -2.659 -2.185 1.00 55.05 C ATOM 245 C PHE A 17 8.296 -1.261 -2.778 1.00 22.43 C ATOM 246 O PHE A 17 9.033 -0.429 -2.248 1.00 15.14 O ATOM 247 CB PHE A 17 7.325 -2.589 -0.892 1.00 4.31 C ATOM 248 CG PHE A 17 6.632 -3.876 -0.549 1.00 71.23 C ATOM 249 CD1 PHE A 17 5.431 -4.213 -1.153 1.00 31.24 C ATOM 250 CD2 PHE A 17 7.181 -4.750 0.375 1.00 1.44 C ATOM 251 CE1 PHE A 17 4.790 -5.397 -0.839 1.00 4.05 C ATOM 252 CE2 PHE A 17 6.545 -5.935 0.693 1.00 23.12 C ATOM 253 CZ PHE A 17 5.349 -6.260 0.085 1.00 52.55 C ATOM 0 H PHE A 17 9.874 -2.981 -1.053 1.00 5.11 H new ATOM 0 HA PHE A 17 7.611 -3.283 -2.906 1.00 55.05 H new ATOM 0 HB2 PHE A 17 7.985 -2.311 -0.070 1.00 4.31 H new ATOM 0 HB3 PHE A 17 6.580 -1.798 -0.984 1.00 4.31 H new ATOM 0 HD1 PHE A 17 4.991 -3.543 -1.877 1.00 31.24 H new ATOM 0 HD2 PHE A 17 8.117 -4.502 0.853 1.00 1.44 H new ATOM 0 HE1 PHE A 17 3.854 -5.647 -1.315 1.00 4.05 H new ATOM 0 HE2 PHE A 17 6.983 -6.606 1.417 1.00 23.12 H new ATOM 0 HZ PHE A 17 4.851 -7.186 0.331 1.00 52.55 H new ATOM 263 N CYS A 18 7.599 -1.011 -3.881 1.00 32.32 N ATOM 264 CA CYS A 18 7.660 0.284 -4.547 1.00 74.24 C ATOM 265 C CYS A 18 6.624 1.243 -3.967 1.00 44.34 C ATOM 266 O CYS A 18 5.452 0.897 -3.827 1.00 33.43 O ATOM 267 CB CYS A 18 7.432 0.118 -6.051 1.00 55.11 C ATOM 268 SG CYS A 18 8.965 0.043 -7.032 1.00 12.50 S ATOM 0 H CYS A 18 6.985 -1.689 -4.333 1.00 32.32 H new ATOM 0 HA CYS A 18 8.652 0.704 -4.381 1.00 74.24 H new ATOM 0 HB2 CYS A 18 6.859 -0.793 -6.222 1.00 55.11 H new ATOM 0 HB3 CYS A 18 6.824 0.949 -6.409 1.00 55.11 H new ATOM 273 N SER A 19 7.067 2.451 -3.633 1.00 1.11 N ATOM 274 CA SER A 19 6.181 3.460 -3.065 1.00 35.01 C ATOM 275 C SER A 19 5.260 4.039 -4.135 1.00 43.13 C ATOM 276 O SER A 19 4.046 3.845 -4.095 1.00 45.40 O ATOM 277 CB SER A 19 6.997 4.580 -2.417 1.00 53.34 C ATOM 278 OG SER A 19 7.899 4.063 -1.455 1.00 10.11 O ATOM 0 H SER A 19 8.034 2.755 -3.746 1.00 1.11 H new ATOM 0 HA SER A 19 5.567 2.981 -2.303 1.00 35.01 H new ATOM 0 HB2 SER A 19 7.550 5.122 -3.184 1.00 53.34 H new ATOM 0 HB3 SER A 19 6.326 5.296 -1.943 1.00 53.34 H new ATOM 0 HG SER A 19 8.410 4.799 -1.057 1.00 10.11 H new TER 284 SER A 19