USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 ASP N :NH3+ -146:sc= 0.0809 (180deg=-0.7) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.281 X(o=-0.28,f=-0.013) USER MOD Single : A 15 HIS : no HD1:sc=-0.00784 X(o=-0.0078,f=-0.31) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0667 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -162:sc= 0 (180deg=-0.00973) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0851) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 15.352 9.582 -3.395 1.00 32.14 N ATOM 2 CA ASP A 1 15.689 9.296 -2.005 1.00 21.20 C ATOM 3 C ASP A 1 14.786 8.205 -1.440 1.00 30.42 C ATOM 4 O ASP A 1 15.206 7.410 -0.597 1.00 51.22 O ATOM 5 CB ASP A 1 15.570 10.564 -1.158 1.00 24.21 C ATOM 6 CG ASP A 1 16.008 11.806 -1.910 1.00 34.32 C ATOM 7 OD1 ASP A 1 15.181 12.366 -2.661 1.00 3.33 O ATOM 8 OD2 ASP A 1 17.175 12.217 -1.746 1.00 42.24 O ATOM 0 H1 ASP A 1 16.216 9.830 -3.918 1.00 32.14 H new ATOM 0 H2 ASP A 1 14.916 8.742 -3.826 1.00 32.14 H new ATOM 0 H3 ASP A 1 14.684 10.378 -3.433 1.00 32.14 H new ATOM 0 HA ASP A 1 16.719 8.942 -1.972 1.00 21.20 H new ATOM 0 HB2 ASP A 1 14.537 10.685 -0.833 1.00 24.21 H new ATOM 0 HB3 ASP A 1 16.176 10.455 -0.259 1.00 24.21 H new ATOM 13 N THR A 2 13.542 8.172 -1.908 1.00 31.24 N ATOM 14 CA THR A 2 12.578 7.180 -1.447 1.00 63.10 C ATOM 15 C THR A 2 12.086 6.314 -2.601 1.00 25.31 C ATOM 16 O THR A 2 12.595 6.404 -3.719 1.00 1.02 O ATOM 17 CB THR A 2 11.367 7.846 -0.768 1.00 0.43 C ATOM 18 OG1 THR A 2 10.536 8.471 -1.753 1.00 21.05 O ATOM 19 CG2 THR A 2 11.821 8.880 0.251 1.00 34.15 C ATOM 0 H THR A 2 13.178 8.821 -2.606 1.00 31.24 H new ATOM 0 HA THR A 2 13.094 6.553 -0.719 1.00 63.10 H new ATOM 0 HB THR A 2 10.797 7.074 -0.250 1.00 0.43 H new ATOM 0 HG1 THR A 2 9.767 8.891 -1.314 1.00 21.05 H new ATOM 0 HG21 THR A 2 10.949 9.338 0.718 1.00 34.15 H new ATOM 0 HG22 THR A 2 12.429 8.396 1.015 1.00 34.15 H new ATOM 0 HG23 THR A 2 12.410 9.649 -0.249 1.00 34.15 H new ATOM 27 N HIS A 3 11.093 5.475 -2.325 1.00 32.44 N ATOM 28 CA HIS A 3 10.531 4.594 -3.342 1.00 25.54 C ATOM 29 C HIS A 3 10.136 5.382 -4.587 1.00 33.53 C ATOM 30 O HIS A 3 9.804 6.565 -4.504 1.00 74.25 O ATOM 31 CB HIS A 3 9.316 3.850 -2.787 1.00 53.20 C ATOM 32 CG HIS A 3 9.654 2.873 -1.704 1.00 21.44 C ATOM 33 ND1 HIS A 3 8.833 1.821 -1.356 1.00 12.41 N ATOM 34 CD2 HIS A 3 10.732 2.791 -0.890 1.00 44.53 C ATOM 35 CE1 HIS A 3 9.391 1.136 -0.374 1.00 64.42 C ATOM 36 NE2 HIS A 3 10.545 1.703 -0.073 1.00 51.11 N ATOM 0 H HIS A 3 10.661 5.387 -1.405 1.00 32.44 H new ATOM 0 HA HIS A 3 11.295 3.869 -3.621 1.00 25.54 H new ATOM 0 HB2 HIS A 3 8.602 4.576 -2.399 1.00 53.20 H new ATOM 0 HB3 HIS A 3 8.822 3.320 -3.601 1.00 53.20 H new ATOM 0 HD2 HIS A 3 11.582 3.458 -0.884 1.00 44.53 H new ATOM 0 HE1 HIS A 3 8.974 0.261 0.102 1.00 64.42 H new ATOM 0 HE2 HIS A 3 11.192 1.385 0.649 1.00 51.11 H new ATOM 44 N PHE A 4 10.175 4.720 -5.738 1.00 1.12 N ATOM 45 CA PHE A 4 9.823 5.359 -7.000 1.00 1.41 C ATOM 46 C PHE A 4 10.787 6.497 -7.321 1.00 4.54 C ATOM 47 O PHE A 4 10.542 7.661 -7.003 1.00 40.04 O ATOM 48 CB PHE A 4 8.390 5.892 -6.943 1.00 70.44 C ATOM 49 CG PHE A 4 7.402 4.898 -6.400 1.00 41.54 C ATOM 50 CD1 PHE A 4 6.843 3.936 -7.224 1.00 22.31 C ATOM 51 CD2 PHE A 4 7.033 4.929 -5.065 1.00 33.31 C ATOM 52 CE1 PHE A 4 5.934 3.020 -6.727 1.00 42.44 C ATOM 53 CE2 PHE A 4 6.125 4.015 -4.562 1.00 42.35 C ATOM 54 CZ PHE A 4 5.574 3.061 -5.395 1.00 1.32 C ATOM 0 H PHE A 4 10.447 3.741 -5.823 1.00 1.12 H new ATOM 0 HA PHE A 4 9.895 4.611 -7.790 1.00 1.41 H new ATOM 0 HB2 PHE A 4 8.369 6.789 -6.324 1.00 70.44 H new ATOM 0 HB3 PHE A 4 8.081 6.189 -7.945 1.00 70.44 H new ATOM 0 HD1 PHE A 4 7.120 3.901 -8.267 1.00 22.31 H new ATOM 0 HD2 PHE A 4 7.459 5.675 -4.410 1.00 33.31 H new ATOM 0 HE1 PHE A 4 5.506 2.274 -7.380 1.00 42.44 H new ATOM 0 HE2 PHE A 4 5.847 4.047 -3.519 1.00 42.35 H new ATOM 0 HZ PHE A 4 4.863 2.348 -5.005 1.00 1.32 H new ATOM 64 N PRO A 5 11.912 6.154 -7.965 1.00 43.55 N ATOM 65 CA PRO A 5 12.215 4.772 -8.348 1.00 23.13 C ATOM 66 C PRO A 5 12.521 3.890 -7.143 1.00 3.34 C ATOM 67 O PRO A 5 12.870 4.388 -6.071 1.00 1.01 O ATOM 68 CB PRO A 5 13.455 4.913 -9.236 1.00 12.11 C ATOM 69 CG PRO A 5 14.098 6.180 -8.790 1.00 11.33 C ATOM 70 CD PRO A 5 12.976 7.089 -8.370 1.00 40.11 C ATOM 0 HA PRO A 5 11.371 4.293 -8.844 1.00 23.13 H new ATOM 0 HB2 PRO A 5 14.127 4.064 -9.115 1.00 12.11 H new ATOM 0 HB3 PRO A 5 13.184 4.957 -10.291 1.00 12.11 H new ATOM 0 HG2 PRO A 5 14.784 5.999 -7.963 1.00 11.33 H new ATOM 0 HG3 PRO A 5 14.681 6.626 -9.596 1.00 11.33 H new ATOM 0 HD2 PRO A 5 13.273 7.740 -7.548 1.00 40.11 H new ATOM 0 HD3 PRO A 5 12.654 7.734 -9.187 1.00 40.11 H new ATOM 78 N ILE A 6 12.389 2.581 -7.324 1.00 40.10 N ATOM 79 CA ILE A 6 12.653 1.631 -6.250 1.00 43.04 C ATOM 80 C ILE A 6 13.727 0.627 -6.657 1.00 12.11 C ATOM 81 O ILE A 6 13.697 0.082 -7.761 1.00 20.22 O ATOM 82 CB ILE A 6 11.378 0.867 -5.848 1.00 21.14 C ATOM 83 CG1 ILE A 6 10.268 1.108 -6.873 1.00 2.53 C ATOM 84 CG2 ILE A 6 10.925 1.289 -4.458 1.00 10.13 C ATOM 85 CD1 ILE A 6 9.022 0.290 -6.617 1.00 53.44 C ATOM 0 H ILE A 6 12.101 2.153 -8.204 1.00 40.10 H new ATOM 0 HA ILE A 6 13.004 2.210 -5.396 1.00 43.04 H new ATOM 0 HB ILE A 6 11.602 -0.200 -5.828 1.00 21.14 H new ATOM 0 HG12 ILE A 6 10.005 2.166 -6.870 1.00 2.53 H new ATOM 0 HG13 ILE A 6 10.647 0.876 -7.868 1.00 2.53 H new ATOM 0 HG21 ILE A 6 10.023 0.741 -4.187 1.00 10.13 H new ATOM 0 HG22 ILE A 6 11.712 1.071 -3.737 1.00 10.13 H new ATOM 0 HG23 ILE A 6 10.715 2.359 -4.453 1.00 10.13 H new ATOM 0 HD11 ILE A 6 8.278 0.512 -7.382 1.00 53.44 H new ATOM 0 HD12 ILE A 6 9.270 -0.771 -6.649 1.00 53.44 H new ATOM 0 HD13 ILE A 6 8.619 0.539 -5.635 1.00 53.44 H new ATOM 97 N CYS A 7 14.675 0.385 -5.757 1.00 54.31 N ATOM 98 CA CYS A 7 15.758 -0.555 -6.020 1.00 71.11 C ATOM 99 C CYS A 7 15.569 -1.839 -5.217 1.00 61.53 C ATOM 100 O CYS A 7 15.490 -1.810 -3.989 1.00 63.33 O ATOM 101 CB CYS A 7 17.106 0.080 -5.677 1.00 42.31 C ATOM 102 SG CYS A 7 18.348 -0.048 -7.004 1.00 73.32 S ATOM 0 H CYS A 7 14.715 0.827 -4.839 1.00 54.31 H new ATOM 0 HA CYS A 7 15.741 -0.804 -7.081 1.00 71.11 H new ATOM 0 HB2 CYS A 7 16.950 1.133 -5.440 1.00 42.31 H new ATOM 0 HB3 CYS A 7 17.500 -0.394 -4.778 1.00 42.31 H new ATOM 107 N ILE A 8 15.499 -2.965 -5.921 1.00 43.31 N ATOM 108 CA ILE A 8 15.322 -4.259 -5.275 1.00 52.11 C ATOM 109 C ILE A 8 15.746 -5.396 -6.197 1.00 62.15 C ATOM 110 O ILE A 8 16.144 -5.168 -7.340 1.00 23.31 O ATOM 111 CB ILE A 8 13.859 -4.479 -4.847 1.00 23.32 C ATOM 112 CG1 ILE A 8 12.908 -3.816 -5.845 1.00 72.34 C ATOM 113 CG2 ILE A 8 13.630 -3.933 -3.446 1.00 15.32 C ATOM 114 CD1 ILE A 8 13.081 -4.311 -7.264 1.00 20.42 C ATOM 0 H ILE A 8 15.562 -3.006 -6.938 1.00 43.31 H new ATOM 0 HA ILE A 8 15.955 -4.258 -4.388 1.00 52.11 H new ATOM 0 HB ILE A 8 13.656 -5.550 -4.836 1.00 23.32 H new ATOM 0 HG12 ILE A 8 11.880 -3.995 -5.529 1.00 72.34 H new ATOM 0 HG13 ILE A 8 13.065 -2.738 -5.823 1.00 72.34 H new ATOM 0 HG21 ILE A 8 12.592 -4.096 -3.157 1.00 15.32 H new ATOM 0 HG22 ILE A 8 14.287 -4.446 -2.744 1.00 15.32 H new ATOM 0 HG23 ILE A 8 13.847 -2.865 -3.432 1.00 15.32 H new ATOM 0 HD11 ILE A 8 12.375 -3.798 -7.917 1.00 20.42 H new ATOM 0 HD12 ILE A 8 14.098 -4.108 -7.599 1.00 20.42 H new ATOM 0 HD13 ILE A 8 12.895 -5.384 -7.300 1.00 20.42 H new ATOM 126 N PHE A 9 15.657 -6.623 -5.696 1.00 20.25 N ATOM 127 CA PHE A 9 16.031 -7.798 -6.474 1.00 40.25 C ATOM 128 C PHE A 9 14.876 -8.251 -7.363 1.00 72.23 C ATOM 129 O PHE A 9 13.707 -8.030 -7.043 1.00 32.45 O ATOM 130 CB PHE A 9 16.453 -8.939 -5.546 1.00 41.12 C ATOM 131 CG PHE A 9 17.921 -9.251 -5.610 1.00 4.45 C ATOM 132 CD1 PHE A 9 18.446 -9.961 -6.677 1.00 3.23 C ATOM 133 CD2 PHE A 9 18.776 -8.833 -4.602 1.00 70.01 C ATOM 134 CE1 PHE A 9 19.796 -10.249 -6.739 1.00 2.24 C ATOM 135 CE2 PHE A 9 20.126 -9.118 -4.659 1.00 23.14 C ATOM 136 CZ PHE A 9 20.638 -9.828 -5.727 1.00 54.35 C ATOM 0 H PHE A 9 15.328 -6.830 -4.753 1.00 20.25 H new ATOM 0 HA PHE A 9 16.873 -7.528 -7.111 1.00 40.25 H new ATOM 0 HB2 PHE A 9 16.189 -8.680 -4.521 1.00 41.12 H new ATOM 0 HB3 PHE A 9 15.888 -9.835 -5.804 1.00 41.12 H new ATOM 0 HD1 PHE A 9 17.792 -10.293 -7.470 1.00 3.23 H new ATOM 0 HD2 PHE A 9 18.382 -8.278 -3.763 1.00 70.01 H new ATOM 0 HE1 PHE A 9 20.193 -10.802 -7.577 1.00 2.24 H new ATOM 0 HE2 PHE A 9 20.782 -8.785 -3.868 1.00 23.14 H new ATOM 0 HZ PHE A 9 21.693 -10.054 -5.771 1.00 54.35 H new ATOM 146 N CYS A 10 15.211 -8.886 -8.481 1.00 34.43 N ATOM 147 CA CYS A 10 14.204 -9.371 -9.417 1.00 23.45 C ATOM 148 C CYS A 10 14.808 -10.377 -10.393 1.00 14.33 C ATOM 149 O CYS A 10 15.950 -10.227 -10.830 1.00 75.31 O ATOM 150 CB CYS A 10 13.590 -8.201 -10.189 1.00 1.53 C ATOM 151 SG CYS A 10 14.749 -6.833 -10.510 1.00 43.25 S ATOM 0 H CYS A 10 16.173 -9.077 -8.761 1.00 34.43 H new ATOM 0 HA CYS A 10 13.422 -9.871 -8.845 1.00 23.45 H new ATOM 0 HB2 CYS A 10 13.206 -8.569 -11.141 1.00 1.53 H new ATOM 0 HB3 CYS A 10 12.738 -7.817 -9.629 1.00 1.53 H new ATOM 156 N CYS A 11 14.033 -11.403 -10.731 1.00 25.04 N ATOM 157 CA CYS A 11 14.491 -12.434 -11.654 1.00 74.22 C ATOM 158 C CYS A 11 14.051 -12.121 -13.081 1.00 52.43 C ATOM 159 O CYS A 11 12.993 -12.562 -13.528 1.00 72.33 O ATOM 160 CB CYS A 11 13.950 -13.802 -11.231 1.00 72.14 C ATOM 161 SG CYS A 11 14.739 -14.485 -9.739 1.00 71.33 S ATOM 0 H CYS A 11 13.086 -11.542 -10.379 1.00 25.04 H new ATOM 0 HA CYS A 11 15.580 -12.455 -11.625 1.00 74.22 H new ATOM 0 HB2 CYS A 11 12.877 -13.718 -11.056 1.00 72.14 H new ATOM 0 HB3 CYS A 11 14.085 -14.504 -12.054 1.00 72.14 H new ATOM 166 N GLY A 12 14.872 -11.353 -13.792 1.00 60.33 N ATOM 167 CA GLY A 12 14.552 -10.992 -15.161 1.00 71.31 C ATOM 168 C GLY A 12 14.368 -9.499 -15.339 1.00 41.43 C ATOM 169 O GLY A 12 13.385 -9.052 -15.930 1.00 53.10 O ATOM 0 H GLY A 12 15.753 -10.975 -13.444 1.00 60.33 H new ATOM 0 HA2 GLY A 12 15.348 -11.338 -15.820 1.00 71.31 H new ATOM 0 HA3 GLY A 12 13.640 -11.506 -15.465 1.00 71.31 H new ATOM 173 N CYS A 13 15.317 -8.723 -14.826 1.00 44.52 N ATOM 174 CA CYS A 13 15.256 -7.269 -14.930 1.00 21.23 C ATOM 175 C CYS A 13 16.632 -6.689 -15.246 1.00 15.32 C ATOM 176 O CYS A 13 17.652 -7.363 -15.100 1.00 14.31 O ATOM 177 CB CYS A 13 14.723 -6.667 -13.629 1.00 14.45 C ATOM 178 SG CYS A 13 15.726 -7.062 -12.160 1.00 5.21 S ATOM 0 H CYS A 13 16.138 -9.076 -14.334 1.00 44.52 H new ATOM 0 HA CYS A 13 14.578 -7.015 -15.745 1.00 21.23 H new ATOM 0 HB2 CYS A 13 14.669 -5.584 -13.738 1.00 14.45 H new ATOM 0 HB3 CYS A 13 13.705 -7.022 -13.467 1.00 14.45 H new ATOM 183 N CYS A 14 16.651 -5.433 -15.680 1.00 3.11 N ATOM 184 CA CYS A 14 17.900 -4.759 -16.017 1.00 74.24 C ATOM 185 C CYS A 14 18.902 -5.741 -16.617 1.00 54.42 C ATOM 186 O CYS A 14 20.075 -5.756 -16.242 1.00 10.53 O ATOM 187 CB CYS A 14 18.499 -4.097 -14.775 1.00 34.33 C ATOM 188 SG CYS A 14 18.964 -5.269 -13.460 1.00 0.24 S ATOM 0 H CYS A 14 15.816 -4.861 -15.807 1.00 3.11 H new ATOM 0 HA CYS A 14 17.681 -3.991 -16.759 1.00 74.24 H new ATOM 0 HB2 CYS A 14 19.381 -3.528 -15.069 1.00 34.33 H new ATOM 0 HB3 CYS A 14 17.779 -3.384 -14.374 1.00 34.33 H new ATOM 193 N HIS A 15 18.432 -6.560 -17.553 1.00 33.32 N ATOM 194 CA HIS A 15 19.287 -7.544 -18.207 1.00 33.33 C ATOM 195 C HIS A 15 19.849 -8.536 -17.191 1.00 53.44 C ATOM 196 O HIS A 15 21.061 -8.614 -16.991 1.00 13.42 O ATOM 197 CB HIS A 15 20.431 -6.848 -18.943 1.00 64.24 C ATOM 198 CG HIS A 15 20.950 -7.625 -20.115 1.00 21.15 C ATOM 199 ND1 HIS A 15 20.807 -8.992 -20.235 1.00 11.45 N ATOM 200 CD2 HIS A 15 21.613 -7.220 -21.222 1.00 42.32 C ATOM 201 CE1 HIS A 15 21.361 -9.393 -21.364 1.00 50.04 C ATOM 202 NE2 HIS A 15 21.857 -8.336 -21.984 1.00 30.35 N ATOM 0 H HIS A 15 17.464 -6.562 -17.875 1.00 33.32 H new ATOM 0 HA HIS A 15 18.682 -8.093 -18.928 1.00 33.33 H new ATOM 0 HB2 HIS A 15 20.090 -5.872 -19.287 1.00 64.24 H new ATOM 0 HB3 HIS A 15 21.248 -6.672 -18.244 1.00 64.24 H new ATOM 0 HD2 HIS A 15 21.898 -6.206 -21.462 1.00 42.32 H new ATOM 0 HE1 HIS A 15 21.402 -10.412 -21.721 1.00 50.04 H new ATOM 0 HE2 HIS A 15 22.342 -8.348 -22.881 1.00 30.35 H new ATOM 210 N ARG A 16 18.960 -9.290 -16.552 1.00 40.34 N ATOM 211 CA ARG A 16 19.366 -10.273 -15.557 1.00 63.40 C ATOM 212 C ARG A 16 18.346 -11.404 -15.461 1.00 62.23 C ATOM 213 O ARG A 16 17.499 -11.414 -14.570 1.00 33.34 O ATOM 214 CB ARG A 16 19.535 -9.607 -14.190 1.00 23.10 C ATOM 215 CG ARG A 16 20.591 -10.267 -13.318 1.00 45.52 C ATOM 216 CD ARG A 16 21.688 -9.286 -12.934 1.00 61.53 C ATOM 217 NE ARG A 16 22.502 -8.897 -14.082 1.00 54.14 N ATOM 218 CZ ARG A 16 23.647 -8.231 -13.981 1.00 61.22 C ATOM 219 NH1 ARG A 16 24.110 -7.883 -12.789 1.00 25.14 N ATOM 220 NH2 ARG A 16 24.330 -7.913 -15.073 1.00 30.52 N ATOM 0 H ARG A 16 17.953 -9.238 -16.707 1.00 40.34 H new ATOM 0 HA ARG A 16 20.322 -10.695 -15.869 1.00 63.40 H new ATOM 0 HB2 ARG A 16 19.799 -8.559 -14.336 1.00 23.10 H new ATOM 0 HB3 ARG A 16 18.580 -9.625 -13.666 1.00 23.10 H new ATOM 0 HG2 ARG A 16 20.124 -10.664 -12.417 1.00 45.52 H new ATOM 0 HG3 ARG A 16 21.027 -11.113 -13.850 1.00 45.52 H new ATOM 0 HD2 ARG A 16 21.240 -8.397 -12.490 1.00 61.53 H new ATOM 0 HD3 ARG A 16 22.326 -9.736 -12.173 1.00 61.53 H new ATOM 0 HE ARG A 16 22.173 -9.151 -15.014 1.00 54.14 H new ATOM 0 HH11 ARG A 16 23.587 -8.127 -11.948 1.00 25.14 H new ATOM 0 HH12 ARG A 16 24.989 -7.372 -12.713 1.00 25.14 H new ATOM 0 HH21 ARG A 16 23.976 -8.180 -15.992 1.00 30.52 H new ATOM 0 HH22 ARG A 16 25.209 -7.402 -14.994 1.00 30.52 H new ATOM 234 N SER A 17 18.435 -12.354 -16.387 1.00 45.13 N ATOM 235 CA SER A 17 17.517 -13.487 -16.410 1.00 13.23 C ATOM 236 C SER A 17 17.503 -14.201 -15.062 1.00 55.01 C ATOM 237 O SER A 17 16.448 -14.376 -14.450 1.00 22.23 O ATOM 238 CB SER A 17 17.912 -14.468 -17.515 1.00 60.14 C ATOM 239 OG SER A 17 19.282 -14.334 -17.851 1.00 51.22 O ATOM 0 H SER A 17 19.133 -12.361 -17.131 1.00 45.13 H new ATOM 0 HA SER A 17 16.515 -13.108 -16.612 1.00 13.23 H new ATOM 0 HB2 SER A 17 17.713 -15.488 -17.188 1.00 60.14 H new ATOM 0 HB3 SER A 17 17.299 -14.291 -18.399 1.00 60.14 H new ATOM 0 HG SER A 17 19.509 -14.973 -18.558 1.00 51.22 H new ATOM 245 N LYS A 18 18.680 -14.612 -14.604 1.00 41.15 N ATOM 246 CA LYS A 18 18.805 -15.307 -13.328 1.00 0.24 C ATOM 247 C LYS A 18 18.094 -14.539 -12.218 1.00 5.21 C ATOM 248 O LYS A 18 16.959 -14.853 -11.861 1.00 52.02 O ATOM 249 CB LYS A 18 20.281 -15.493 -12.969 1.00 22.30 C ATOM 250 CG LYS A 18 20.502 -16.035 -11.567 1.00 5.11 C ATOM 251 CD LYS A 18 21.448 -17.224 -11.572 1.00 1.03 C ATOM 252 CE LYS A 18 20.794 -18.453 -12.183 1.00 63.54 C ATOM 253 NZ LYS A 18 21.591 -19.686 -11.936 1.00 24.51 N ATOM 0 H LYS A 18 19.562 -14.476 -15.098 1.00 41.15 H new ATOM 0 HA LYS A 18 18.335 -16.285 -13.427 1.00 0.24 H new ATOM 0 HB2 LYS A 18 20.739 -16.172 -13.688 1.00 22.30 H new ATOM 0 HB3 LYS A 18 20.793 -14.535 -13.064 1.00 22.30 H new ATOM 0 HG2 LYS A 18 20.908 -15.248 -10.932 1.00 5.11 H new ATOM 0 HG3 LYS A 18 19.546 -16.331 -11.135 1.00 5.11 H new ATOM 0 HD2 LYS A 18 22.348 -16.972 -12.133 1.00 1.03 H new ATOM 0 HD3 LYS A 18 21.761 -17.446 -10.552 1.00 1.03 H new ATOM 0 HE2 LYS A 18 19.794 -18.577 -11.767 1.00 63.54 H new ATOM 0 HE3 LYS A 18 20.676 -18.306 -13.257 1.00 63.54 H new ATOM 0 HZ1 LYS A 18 21.112 -20.502 -12.368 1.00 24.51 H new ATOM 0 HZ2 LYS A 18 22.537 -19.578 -12.355 1.00 24.51 H new ATOM 0 HZ3 LYS A 18 21.682 -19.841 -10.912 1.00 24.51 H new ATOM 267 N CYS A 19 18.768 -13.529 -11.678 1.00 23.34 N ATOM 268 CA CYS A 19 18.202 -12.716 -10.609 1.00 75.30 C ATOM 269 C CYS A 19 19.202 -11.665 -10.137 1.00 40.12 C ATOM 270 O CYS A 19 20.260 -11.994 -9.604 1.00 30.54 O ATOM 271 CB CYS A 19 17.782 -13.601 -9.433 1.00 60.04 C ATOM 272 SG CYS A 19 16.067 -13.335 -8.878 1.00 12.21 S ATOM 0 H CYS A 19 19.708 -13.254 -11.964 1.00 23.34 H new ATOM 0 HA CYS A 19 17.323 -12.205 -11.002 1.00 75.30 H new ATOM 0 HB2 CYS A 19 17.903 -14.646 -9.717 1.00 60.04 H new ATOM 0 HB3 CYS A 19 18.456 -13.419 -8.596 1.00 60.04 H new ATOM 277 N GLY A 20 18.858 -10.396 -10.337 1.00 54.52 N ATOM 278 CA GLY A 20 19.734 -9.315 -9.926 1.00 44.04 C ATOM 279 C GLY A 20 18.982 -8.177 -9.265 1.00 63.24 C ATOM 280 O GLY A 20 17.752 -8.162 -9.254 1.00 34.10 O ATOM 0 H GLY A 20 17.987 -10.098 -10.777 1.00 54.52 H new ATOM 0 HA2 GLY A 20 20.483 -9.701 -9.234 1.00 44.04 H new ATOM 0 HA3 GLY A 20 20.270 -8.935 -10.796 1.00 44.04 H new ATOM 284 N MET A 21 19.723 -7.223 -8.712 1.00 44.12 N ATOM 285 CA MET A 21 19.118 -6.076 -8.045 1.00 44.42 C ATOM 286 C MET A 21 19.337 -4.800 -8.853 1.00 11.14 C ATOM 287 O MET A 21 20.467 -4.463 -9.206 1.00 63.15 O ATOM 288 CB MET A 21 19.701 -5.910 -6.640 1.00 74.14 C ATOM 289 CG MET A 21 18.958 -4.889 -5.792 1.00 30.43 C ATOM 290 SD MET A 21 20.021 -4.099 -4.568 1.00 34.30 S ATOM 291 CE MET A 21 20.837 -2.864 -5.575 1.00 62.45 C ATOM 0 H MET A 21 20.743 -7.221 -8.712 1.00 44.12 H new ATOM 0 HA MET A 21 18.046 -6.256 -7.967 1.00 44.42 H new ATOM 0 HB2 MET A 21 19.684 -6.874 -6.132 1.00 74.14 H new ATOM 0 HB3 MET A 21 20.746 -5.611 -6.722 1.00 74.14 H new ATOM 0 HG2 MET A 21 18.529 -4.126 -6.442 1.00 30.43 H new ATOM 0 HG3 MET A 21 18.127 -5.379 -5.284 1.00 30.43 H new ATOM 0 HE1 MET A 21 21.735 -2.514 -5.065 1.00 62.45 H new ATOM 0 HE2 MET A 21 21.112 -3.301 -6.535 1.00 62.45 H new ATOM 0 HE3 MET A 21 20.162 -2.024 -5.739 1.00 62.45 H new ATOM 301 N CYS A 22 18.248 -4.095 -9.142 1.00 50.11 N ATOM 302 CA CYS A 22 18.321 -2.857 -9.909 1.00 15.13 C ATOM 303 C CYS A 22 17.209 -1.896 -9.495 1.00 43.10 C ATOM 304 O CYS A 22 16.300 -2.264 -8.750 1.00 3.43 O ATOM 305 CB CYS A 22 18.223 -3.153 -11.406 1.00 60.12 C ATOM 306 SG CYS A 22 19.755 -3.814 -12.135 1.00 21.40 S ATOM 0 H CYS A 22 17.305 -4.360 -8.857 1.00 50.11 H new ATOM 0 HA CYS A 22 19.282 -2.386 -9.702 1.00 15.13 H new ATOM 0 HB2 CYS A 22 17.417 -3.867 -11.572 1.00 60.12 H new ATOM 0 HB3 CYS A 22 17.950 -2.237 -11.930 1.00 60.12 H new ATOM 311 N CYS A 23 17.289 -0.663 -9.984 1.00 44.23 N ATOM 312 CA CYS A 23 16.291 0.352 -9.667 1.00 23.03 C ATOM 313 C CYS A 23 15.329 0.553 -10.833 1.00 62.03 C ATOM 314 O CYS A 23 15.711 0.428 -11.998 1.00 31.04 O ATOM 315 CB CYS A 23 16.974 1.677 -9.321 1.00 43.32 C ATOM 316 SG CYS A 23 18.375 1.514 -8.168 1.00 34.21 S ATOM 0 H CYS A 23 18.035 -0.342 -10.602 1.00 44.23 H new ATOM 0 HA CYS A 23 15.721 0.008 -8.804 1.00 23.03 H new ATOM 0 HB2 CYS A 23 17.327 2.142 -10.241 1.00 43.32 H new ATOM 0 HB3 CYS A 23 16.236 2.351 -8.886 1.00 43.32 H new ATOM 321 N LYS A 24 14.078 0.864 -10.514 1.00 32.30 N ATOM 322 CA LYS A 24 13.058 1.083 -11.534 1.00 44.40 C ATOM 323 C LYS A 24 13.451 2.234 -12.456 1.00 72.42 C ATOM 324 O LYS A 24 12.918 2.369 -13.558 1.00 43.34 O ATOM 325 CB LYS A 24 11.707 1.379 -10.880 1.00 12.05 C ATOM 326 CG LYS A 24 10.519 1.085 -11.778 1.00 43.23 C ATOM 327 CD LYS A 24 9.782 2.358 -12.162 1.00 35.04 C ATOM 328 CE LYS A 24 9.011 2.932 -10.983 1.00 64.22 C ATOM 329 NZ LYS A 24 7.809 2.116 -10.656 1.00 31.21 N ATOM 0 H LYS A 24 13.745 0.970 -9.556 1.00 32.30 H new ATOM 0 HA LYS A 24 12.974 0.174 -12.130 1.00 44.40 H new ATOM 0 HB2 LYS A 24 11.617 0.789 -9.968 1.00 12.05 H new ATOM 0 HB3 LYS A 24 11.678 2.428 -10.585 1.00 12.05 H new ATOM 0 HG2 LYS A 24 10.860 0.575 -12.679 1.00 43.23 H new ATOM 0 HG3 LYS A 24 9.835 0.407 -11.268 1.00 43.23 H new ATOM 0 HD2 LYS A 24 10.496 3.097 -12.526 1.00 35.04 H new ATOM 0 HD3 LYS A 24 9.094 2.149 -12.981 1.00 35.04 H new ATOM 0 HE2 LYS A 24 9.664 2.982 -10.112 1.00 64.22 H new ATOM 0 HE3 LYS A 24 8.706 3.953 -11.211 1.00 64.22 H new ATOM 0 HZ1 LYS A 24 7.221 2.625 -9.965 1.00 31.21 H new ATOM 0 HZ2 LYS A 24 7.258 1.947 -11.522 1.00 31.21 H new ATOM 0 HZ3 LYS A 24 8.107 1.205 -10.252 1.00 31.21 H new ATOM 343 N THR A 25 14.387 3.060 -11.999 1.00 10.22 N ATOM 344 CA THR A 25 14.850 4.198 -12.782 1.00 42.01 C ATOM 345 C THR A 25 13.697 4.858 -13.528 1.00 53.15 C ATOM 346 O THR A 25 13.475 6.064 -13.409 1.00 63.41 O ATOM 347 CB THR A 25 15.931 3.778 -13.797 1.00 14.41 C ATOM 348 OG1 THR A 25 16.525 4.939 -14.388 1.00 41.51 O ATOM 349 CG2 THR A 25 15.337 2.897 -14.886 1.00 64.41 C ATOM 0 H THR A 25 14.839 2.962 -11.090 1.00 10.22 H new ATOM 0 HA THR A 25 15.279 4.912 -12.079 1.00 42.01 H new ATOM 0 HB THR A 25 16.695 3.209 -13.267 1.00 14.41 H new ATOM 0 HG1 THR A 25 17.212 4.664 -15.031 1.00 41.51 H new ATOM 0 HG21 THR A 25 16.118 2.613 -15.591 1.00 64.41 H new ATOM 0 HG22 THR A 25 14.911 2.000 -14.436 1.00 64.41 H new ATOM 0 HG23 THR A 25 14.556 3.446 -15.412 1.00 64.41 H new TER 357 THR A 25