USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 CYS N :NH3+ -162:sc= 0.153 (180deg=0.0415) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 76:sc= 0.0493 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.0041) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.312 -0.677 0.752 1.00 24.13 N ATOM 2 CA CYS A 1 2.092 -0.651 -0.479 1.00 61.53 C ATOM 3 C CYS A 1 1.755 -1.850 -1.361 1.00 63.33 C ATOM 4 O CYS A 1 2.640 -2.601 -1.771 1.00 45.41 O ATOM 5 CB CYS A 1 3.588 -0.644 -0.160 1.00 44.52 C ATOM 6 SG CYS A 1 4.132 -2.030 0.889 1.00 64.13 S ATOM 0 H1 CYS A 1 1.318 0.268 1.187 1.00 24.13 H new ATOM 0 H2 CYS A 1 0.333 -0.953 0.537 1.00 24.13 H new ATOM 0 H3 CYS A 1 1.728 -1.365 1.412 1.00 24.13 H new ATOM 0 HA CYS A 1 1.839 0.260 -1.021 1.00 61.53 H new ATOM 0 HB2 CYS A 1 4.148 -0.669 -1.095 1.00 44.52 H new ATOM 0 HB3 CYS A 1 3.838 0.293 0.337 1.00 44.52 H new ATOM 11 N ALA A 2 0.469 -2.023 -1.649 1.00 65.15 N ATOM 12 CA ALA A 2 0.016 -3.128 -2.484 1.00 75.43 C ATOM 13 C ALA A 2 0.589 -3.023 -3.893 1.00 73.35 C ATOM 14 O ALA A 2 1.187 -3.971 -4.403 1.00 5.05 O ATOM 15 CB ALA A 2 -1.505 -3.164 -2.532 1.00 42.11 C ATOM 0 H ALA A 2 -0.277 -1.412 -1.316 1.00 65.15 H new ATOM 0 HA ALA A 2 0.377 -4.057 -2.042 1.00 75.43 H new ATOM 0 HB1 ALA A 2 -1.830 -3.994 -3.159 1.00 42.11 H new ATOM 0 HB2 ALA A 2 -1.898 -3.296 -1.524 1.00 42.11 H new ATOM 0 HB3 ALA A 2 -1.878 -2.228 -2.947 1.00 42.11 H new ATOM 21 N ASP A 3 0.401 -1.866 -4.519 1.00 32.43 N ATOM 22 CA ASP A 3 0.900 -1.638 -5.870 1.00 13.42 C ATOM 23 C ASP A 3 2.417 -1.789 -5.922 1.00 33.12 C ATOM 24 O ASP A 3 2.960 -2.381 -6.854 1.00 53.44 O ATOM 25 CB ASP A 3 0.497 -0.245 -6.356 1.00 52.41 C ATOM 26 CG ASP A 3 -0.990 0.011 -6.211 1.00 54.44 C ATOM 27 OD1 ASP A 3 -1.780 -0.925 -6.453 1.00 34.41 O ATOM 28 OD2 ASP A 3 -1.364 1.148 -5.856 1.00 14.42 O ATOM 0 H ASP A 3 -0.093 -1.072 -4.112 1.00 32.43 H new ATOM 0 HA ASP A 3 0.456 -2.387 -6.526 1.00 13.42 H new ATOM 0 HB2 ASP A 3 1.049 0.507 -5.792 1.00 52.41 H new ATOM 0 HB3 ASP A 3 0.782 -0.132 -7.402 1.00 52.41 H new ATOM 33 N ALA A 4 3.095 -1.250 -4.914 1.00 40.43 N ATOM 34 CA ALA A 4 4.549 -1.326 -4.845 1.00 0.42 C ATOM 35 C ALA A 4 5.033 -2.761 -5.018 1.00 74.40 C ATOM 36 O ALA A 4 6.113 -3.003 -5.557 1.00 0.44 O ATOM 37 CB ALA A 4 5.045 -0.755 -3.524 1.00 72.42 C ATOM 0 H ALA A 4 2.661 -0.756 -4.134 1.00 40.43 H new ATOM 0 HA ALA A 4 4.958 -0.732 -5.662 1.00 0.42 H new ATOM 0 HB1 ALA A 4 6.133 -0.818 -3.486 1.00 72.42 H new ATOM 0 HB2 ALA A 4 4.739 0.288 -3.441 1.00 72.42 H new ATOM 0 HB3 ALA A 4 4.619 -1.325 -2.698 1.00 72.42 H new ATOM 43 N VAL A 5 4.226 -3.712 -4.557 1.00 60.33 N ATOM 44 CA VAL A 5 4.572 -5.125 -4.662 1.00 12.12 C ATOM 45 C VAL A 5 4.985 -5.486 -6.084 1.00 43.31 C ATOM 46 O VAL A 5 5.869 -6.317 -6.293 1.00 21.23 O ATOM 47 CB VAL A 5 3.395 -6.024 -4.237 1.00 41.44 C ATOM 48 CG1 VAL A 5 3.773 -7.492 -4.361 1.00 53.10 C ATOM 49 CG2 VAL A 5 2.959 -5.695 -2.818 1.00 10.54 C ATOM 0 H VAL A 5 3.329 -3.530 -4.108 1.00 60.33 H new ATOM 0 HA VAL A 5 5.412 -5.296 -3.989 1.00 12.12 H new ATOM 0 HB VAL A 5 2.554 -5.832 -4.904 1.00 41.44 H new ATOM 0 HG11 VAL A 5 2.930 -8.112 -4.057 1.00 53.10 H new ATOM 0 HG12 VAL A 5 4.032 -7.715 -5.396 1.00 53.10 H new ATOM 0 HG13 VAL A 5 4.628 -7.703 -3.719 1.00 53.10 H new ATOM 0 HG21 VAL A 5 2.127 -6.339 -2.534 1.00 10.54 H new ATOM 0 HG22 VAL A 5 3.793 -5.857 -2.135 1.00 10.54 H new ATOM 0 HG23 VAL A 5 2.645 -4.653 -2.766 1.00 10.54 H new ATOM 59 N TYR A 6 4.341 -4.855 -7.059 1.00 41.15 N ATOM 60 CA TYR A 6 4.640 -5.111 -8.463 1.00 44.44 C ATOM 61 C TYR A 6 6.136 -4.980 -8.734 1.00 22.50 C ATOM 62 O TYR A 6 6.796 -5.945 -9.121 1.00 63.42 O ATOM 63 CB TYR A 6 3.863 -4.143 -9.357 1.00 0.42 C ATOM 64 CG TYR A 6 2.487 -4.641 -9.736 1.00 70.14 C ATOM 65 CD1 TYR A 6 2.315 -5.535 -10.786 1.00 43.44 C ATOM 66 CD2 TYR A 6 1.358 -4.219 -9.044 1.00 65.31 C ATOM 67 CE1 TYR A 6 1.060 -5.992 -11.137 1.00 52.10 C ATOM 68 CE2 TYR A 6 0.099 -4.673 -9.387 1.00 3.52 C ATOM 69 CZ TYR A 6 -0.045 -5.558 -10.434 1.00 61.32 C ATOM 70 OH TYR A 6 -1.297 -6.013 -10.779 1.00 51.35 O ATOM 0 H TYR A 6 3.609 -4.162 -6.903 1.00 41.15 H new ATOM 0 HA TYR A 6 4.335 -6.132 -8.692 1.00 44.44 H new ATOM 0 HB2 TYR A 6 3.765 -3.186 -8.844 1.00 0.42 H new ATOM 0 HB3 TYR A 6 4.437 -3.960 -10.265 1.00 0.42 H new ATOM 0 HD1 TYR A 6 3.178 -5.878 -11.337 1.00 43.44 H new ATOM 0 HD2 TYR A 6 1.467 -3.524 -8.224 1.00 65.31 H new ATOM 0 HE1 TYR A 6 0.944 -6.685 -11.957 1.00 52.10 H new ATOM 0 HE2 TYR A 6 -0.768 -4.336 -8.838 1.00 3.52 H new ATOM 0 HH TYR A 6 -1.966 -5.612 -10.185 1.00 51.35 H new ATOM 80 N THR A 7 6.666 -3.779 -8.527 1.00 2.04 N ATOM 81 CA THR A 7 8.083 -3.520 -8.748 1.00 22.11 C ATOM 82 C THR A 7 8.938 -4.191 -7.679 1.00 2.54 C ATOM 83 O THR A 7 10.018 -4.708 -7.966 1.00 41.55 O ATOM 84 CB THR A 7 8.384 -2.009 -8.757 1.00 33.44 C ATOM 85 OG1 THR A 7 7.630 -1.354 -7.730 1.00 65.10 O ATOM 86 CG2 THR A 7 8.047 -1.398 -10.108 1.00 74.43 C ATOM 0 H THR A 7 6.135 -2.970 -8.206 1.00 2.04 H new ATOM 0 HA THR A 7 8.332 -3.938 -9.723 1.00 22.11 H new ATOM 0 HB THR A 7 9.449 -1.872 -8.570 1.00 33.44 H new ATOM 0 HG1 THR A 7 8.038 -1.536 -6.858 1.00 65.10 H new ATOM 0 HG21 THR A 7 8.268 -0.331 -10.090 1.00 74.43 H new ATOM 0 HG22 THR A 7 8.643 -1.879 -10.884 1.00 74.43 H new ATOM 0 HG23 THR A 7 6.988 -1.546 -10.320 1.00 74.43 H new ATOM 94 N CYS A 8 8.449 -4.179 -6.443 1.00 73.33 N ATOM 95 CA CYS A 8 9.167 -4.787 -5.330 1.00 5.42 C ATOM 96 C CYS A 8 9.493 -6.248 -5.625 1.00 45.11 C ATOM 97 O CYS A 8 10.549 -6.750 -5.237 1.00 15.20 O ATOM 98 CB CYS A 8 8.341 -4.686 -4.046 1.00 73.44 C ATOM 99 SG CYS A 8 8.720 -3.223 -3.030 1.00 55.44 S ATOM 0 H CYS A 8 7.558 -3.754 -6.188 1.00 73.33 H new ATOM 0 HA CYS A 8 10.103 -4.245 -5.195 1.00 5.42 H new ATOM 0 HB2 CYS A 8 7.283 -4.669 -4.308 1.00 73.44 H new ATOM 0 HB3 CYS A 8 8.507 -5.583 -3.449 1.00 73.44 H new ATOM 104 N ARG A 9 8.581 -6.924 -6.314 1.00 74.43 N ATOM 105 CA ARG A 9 8.770 -8.328 -6.661 1.00 1.20 C ATOM 106 C ARG A 9 10.120 -8.543 -7.340 1.00 55.41 C ATOM 107 O ARG A 9 10.766 -9.572 -7.147 1.00 0.34 O ATOM 108 CB ARG A 9 7.643 -8.805 -7.579 1.00 63.01 C ATOM 109 CG ARG A 9 6.543 -9.561 -6.851 1.00 44.44 C ATOM 110 CD ARG A 9 7.047 -10.887 -6.304 1.00 11.11 C ATOM 111 NE ARG A 9 6.013 -11.918 -6.330 1.00 12.20 N ATOM 112 CZ ARG A 9 5.610 -12.527 -7.440 1.00 24.24 C ATOM 113 NH1 ARG A 9 6.153 -12.211 -8.607 1.00 53.04 N ATOM 114 NH2 ARG A 9 4.664 -13.455 -7.382 1.00 70.43 N ATOM 0 H ARG A 9 7.703 -6.523 -6.644 1.00 74.43 H new ATOM 0 HA ARG A 9 8.749 -8.910 -5.740 1.00 1.20 H new ATOM 0 HB2 ARG A 9 7.207 -7.943 -8.083 1.00 63.01 H new ATOM 0 HB3 ARG A 9 8.063 -9.448 -8.353 1.00 63.01 H new ATOM 0 HG2 ARG A 9 6.160 -8.951 -6.033 1.00 44.44 H new ATOM 0 HG3 ARG A 9 5.711 -9.740 -7.532 1.00 44.44 H new ATOM 0 HD2 ARG A 9 7.904 -11.218 -6.890 1.00 11.11 H new ATOM 0 HD3 ARG A 9 7.395 -10.748 -5.280 1.00 11.11 H new ATOM 0 HE ARG A 9 5.576 -12.185 -5.448 1.00 12.20 H new ATOM 0 HH11 ARG A 9 6.882 -11.499 -8.654 1.00 53.04 H new ATOM 0 HH12 ARG A 9 5.842 -12.680 -9.458 1.00 53.04 H new ATOM 0 HH21 ARG A 9 4.246 -13.701 -6.485 1.00 70.43 H new ATOM 0 HH22 ARG A 9 4.355 -13.922 -8.234 1.00 70.43 H new ATOM 128 N ALA A 10 10.538 -7.564 -8.137 1.00 33.44 N ATOM 129 CA ALA A 10 11.810 -7.646 -8.843 1.00 1.40 C ATOM 130 C ALA A 10 12.962 -7.890 -7.874 1.00 14.44 C ATOM 131 O ALA A 10 13.784 -8.780 -8.083 1.00 21.10 O ATOM 132 CB ALA A 10 12.052 -6.374 -9.643 1.00 74.32 C ATOM 0 H ALA A 10 10.014 -6.706 -8.309 1.00 33.44 H new ATOM 0 HA ALA A 10 11.762 -8.491 -9.529 1.00 1.40 H new ATOM 0 HB1 ALA A 10 13.006 -6.449 -10.165 1.00 74.32 H new ATOM 0 HB2 ALA A 10 11.250 -6.243 -10.369 1.00 74.32 H new ATOM 0 HB3 ALA A 10 12.074 -5.518 -8.968 1.00 74.32 H new ATOM 138 N GLY A 11 13.014 -7.091 -6.811 1.00 64.34 N ATOM 139 CA GLY A 11 14.070 -7.237 -5.826 1.00 51.41 C ATOM 140 C GLY A 11 14.201 -6.019 -4.933 1.00 35.13 C ATOM 141 O GLY A 11 15.263 -5.401 -4.867 1.00 71.32 O ATOM 0 H GLY A 11 12.345 -6.347 -6.615 1.00 64.34 H new ATOM 0 HA2 GLY A 11 13.871 -8.115 -5.211 1.00 51.41 H new ATOM 0 HA3 GLY A 11 15.017 -7.413 -6.336 1.00 51.41 H new ATOM 145 N GLN A 12 13.117 -5.673 -4.245 1.00 4.14 N ATOM 146 CA GLN A 12 13.116 -4.519 -3.353 1.00 32.42 C ATOM 147 C GLN A 12 12.220 -4.767 -2.144 1.00 32.22 C ATOM 148 O GLN A 12 11.500 -5.765 -2.085 1.00 13.55 O ATOM 149 CB GLN A 12 12.648 -3.270 -4.101 1.00 62.04 C ATOM 150 CG GLN A 12 13.285 -3.108 -5.472 1.00 63.11 C ATOM 151 CD GLN A 12 13.172 -1.693 -6.005 1.00 32.40 C ATOM 152 OE1 GLN A 12 14.063 -0.868 -5.802 1.00 13.10 O ATOM 153 NE2 GLN A 12 12.072 -1.406 -6.692 1.00 3.44 N ATOM 0 H GLN A 12 12.230 -6.174 -4.288 1.00 4.14 H new ATOM 0 HA GLN A 12 14.136 -4.362 -3.001 1.00 32.42 H new ATOM 0 HB2 GLN A 12 11.565 -3.309 -4.215 1.00 62.04 H new ATOM 0 HB3 GLN A 12 12.873 -2.390 -3.499 1.00 62.04 H new ATOM 0 HG2 GLN A 12 14.337 -3.388 -5.415 1.00 63.11 H new ATOM 0 HG3 GLN A 12 12.810 -3.795 -6.172 1.00 63.11 H new ATOM 0 HE21 GLN A 12 11.359 -2.121 -6.836 1.00 3.44 H new ATOM 0 HE22 GLN A 12 11.940 -0.470 -7.076 1.00 3.44 H new ATOM 162 N THR A 13 12.269 -3.853 -1.180 1.00 32.14 N ATOM 163 CA THR A 13 11.463 -3.973 0.029 1.00 61.01 C ATOM 164 C THR A 13 10.541 -2.771 0.197 1.00 42.43 C ATOM 165 O THR A 13 10.818 -1.687 -0.318 1.00 11.43 O ATOM 166 CB THR A 13 12.348 -4.106 1.283 1.00 74.21 C ATOM 167 OG1 THR A 13 13.589 -4.734 0.942 1.00 11.24 O ATOM 168 CG2 THR A 13 11.642 -4.917 2.359 1.00 20.32 C ATOM 0 H THR A 13 12.858 -3.021 -1.213 1.00 32.14 H new ATOM 0 HA THR A 13 10.862 -4.876 -0.080 1.00 61.01 H new ATOM 0 HB THR A 13 12.542 -3.107 1.672 1.00 74.21 H new ATOM 0 HG1 THR A 13 14.147 -4.813 1.744 1.00 11.24 H new ATOM 0 HG21 THR A 13 12.286 -4.998 3.235 1.00 20.32 H new ATOM 0 HG22 THR A 13 10.712 -4.421 2.637 1.00 20.32 H new ATOM 0 HG23 THR A 13 11.422 -5.914 1.977 1.00 20.32 H new ATOM 176 N CYS A 14 9.444 -2.968 0.920 1.00 22.40 N ATOM 177 CA CYS A 14 8.481 -1.900 1.156 1.00 34.34 C ATOM 178 C CYS A 14 8.976 -0.951 2.244 1.00 64.14 C ATOM 179 O CYS A 14 9.294 -1.375 3.355 1.00 2.54 O ATOM 180 CB CYS A 14 7.125 -2.487 1.556 1.00 41.14 C ATOM 181 SG CYS A 14 5.816 -1.242 1.788 1.00 34.12 S ATOM 0 H CYS A 14 9.200 -3.859 1.353 1.00 22.40 H new ATOM 0 HA CYS A 14 8.368 -1.336 0.230 1.00 34.34 H new ATOM 0 HB2 CYS A 14 6.807 -3.195 0.790 1.00 41.14 H new ATOM 0 HB3 CYS A 14 7.244 -3.051 2.481 1.00 41.14 H new ATOM 186 N CYS A 15 9.040 0.335 1.915 1.00 72.24 N ATOM 187 CA CYS A 15 9.497 1.345 2.861 1.00 14.11 C ATOM 188 C CYS A 15 8.766 2.667 2.641 1.00 71.40 C ATOM 189 O CYS A 15 7.966 2.798 1.715 1.00 53.43 O ATOM 190 CB CYS A 15 11.006 1.556 2.726 1.00 70.53 C ATOM 191 SG CYS A 15 11.566 1.848 1.017 1.00 74.21 S ATOM 0 H CYS A 15 8.781 0.702 0.999 1.00 72.24 H new ATOM 0 HA CYS A 15 9.275 0.990 3.867 1.00 14.11 H new ATOM 0 HB2 CYS A 15 11.300 2.405 3.343 1.00 70.53 H new ATOM 0 HB3 CYS A 15 11.521 0.681 3.121 1.00 70.53 H new ATOM 196 N ARG A 16 9.048 3.642 3.499 1.00 75.04 N ATOM 197 CA ARG A 16 8.417 4.953 3.399 1.00 70.32 C ATOM 198 C ARG A 16 9.175 5.848 2.422 1.00 34.52 C ATOM 199 O ARG A 16 10.265 6.331 2.725 1.00 72.53 O ATOM 200 CB ARG A 16 8.355 5.619 4.775 1.00 63.33 C ATOM 201 CG ARG A 16 7.926 7.076 4.727 1.00 3.02 C ATOM 202 CD ARG A 16 6.927 7.399 5.827 1.00 74.42 C ATOM 203 NE ARG A 16 5.642 6.739 5.609 1.00 21.35 N ATOM 204 CZ ARG A 16 4.656 6.739 6.499 1.00 31.24 C ATOM 205 NH1 ARG A 16 4.806 7.361 7.660 1.00 3.24 N ATOM 206 NH2 ARG A 16 3.516 6.116 6.229 1.00 60.15 N ATOM 0 H ARG A 16 9.709 3.549 4.271 1.00 75.04 H new ATOM 0 HA ARG A 16 7.403 4.813 3.025 1.00 70.32 H new ATOM 0 HB2 ARG A 16 7.660 5.065 5.407 1.00 63.33 H new ATOM 0 HB3 ARG A 16 9.336 5.553 5.246 1.00 63.33 H new ATOM 0 HG2 ARG A 16 8.801 7.718 4.829 1.00 3.02 H new ATOM 0 HG3 ARG A 16 7.482 7.294 3.756 1.00 3.02 H new ATOM 0 HD2 ARG A 16 7.335 7.090 6.789 1.00 74.42 H new ATOM 0 HD3 ARG A 16 6.777 8.478 5.876 1.00 74.42 H new ATOM 0 HE ARG A 16 5.494 6.252 4.725 1.00 21.35 H new ATOM 0 HH11 ARG A 16 5.680 7.841 7.872 1.00 3.24 H new ATOM 0 HH12 ARG A 16 4.047 7.359 8.341 1.00 3.24 H new ATOM 0 HH21 ARG A 16 3.396 5.636 5.337 1.00 60.15 H new ATOM 0 HH22 ARG A 16 2.760 6.117 6.914 1.00 60.15 H new ATOM 220 N GLY A 17 8.588 6.064 1.248 1.00 23.45 N ATOM 221 CA GLY A 17 9.222 6.899 0.245 1.00 2.03 C ATOM 222 C GLY A 17 8.994 8.377 0.493 1.00 21.12 C ATOM 223 O GLY A 17 8.869 8.810 1.640 1.00 72.24 O ATOM 0 H GLY A 17 7.685 5.676 0.974 1.00 23.45 H new ATOM 0 HA2 GLY A 17 10.293 6.697 0.232 1.00 2.03 H new ATOM 0 HA3 GLY A 17 8.836 6.635 -0.740 1.00 2.03 H new ATOM 227 N LEU A 18 8.942 9.154 -0.583 1.00 14.33 N ATOM 228 CA LEU A 18 8.729 10.594 -0.477 1.00 34.40 C ATOM 229 C LEU A 18 7.295 10.903 -0.059 1.00 74.30 C ATOM 230 O LEU A 18 7.057 11.477 1.004 1.00 53.21 O ATOM 231 CB LEU A 18 9.041 11.275 -1.811 1.00 23.44 C ATOM 232 CG LEU A 18 10.396 10.938 -2.435 1.00 10.13 C ATOM 233 CD1 LEU A 18 10.423 11.342 -3.901 1.00 4.04 C ATOM 234 CD2 LEU A 18 11.520 11.622 -1.670 1.00 61.31 C ATOM 0 H LEU A 18 9.044 8.812 -1.538 1.00 14.33 H new ATOM 0 HA LEU A 18 9.402 10.981 0.288 1.00 34.40 H new ATOM 0 HB2 LEU A 18 8.259 11.010 -2.523 1.00 23.44 H new ATOM 0 HB3 LEU A 18 8.988 12.354 -1.667 1.00 23.44 H new ATOM 0 HG LEU A 18 10.545 9.860 -2.374 1.00 10.13 H new ATOM 0 HD11 LEU A 18 11.395 11.095 -4.329 1.00 4.04 H new ATOM 0 HD12 LEU A 18 9.642 10.806 -4.441 1.00 4.04 H new ATOM 0 HD13 LEU A 18 10.252 12.415 -3.986 1.00 4.04 H new ATOM 0 HD21 LEU A 18 12.477 11.371 -2.128 1.00 61.31 H new ATOM 0 HD22 LEU A 18 11.376 12.702 -1.700 1.00 61.31 H new ATOM 0 HD23 LEU A 18 11.514 11.283 -0.634 1.00 61.31 H new ATOM 246 N HIS A 19 6.342 10.516 -0.901 1.00 73.13 N ATOM 247 CA HIS A 19 4.930 10.749 -0.618 1.00 1.22 C ATOM 248 C HIS A 19 4.510 10.043 0.668 1.00 3.51 C ATOM 249 O HIS A 19 4.021 10.675 1.603 1.00 13.43 O ATOM 250 CB HIS A 19 4.067 10.265 -1.784 1.00 3.52 C ATOM 251 CG HIS A 19 2.622 10.635 -1.653 1.00 52.10 C ATOM 252 ND1 HIS A 19 2.018 11.599 -2.432 1.00 41.25 N ATOM 253 CD2 HIS A 19 1.658 10.163 -0.828 1.00 64.30 C ATOM 254 CE1 HIS A 19 0.746 11.705 -2.091 1.00 62.03 C ATOM 255 NE2 HIS A 19 0.502 10.844 -1.120 1.00 63.31 N ATOM 0 H HIS A 19 6.522 10.040 -1.785 1.00 73.13 H new ATOM 0 HA HIS A 19 4.783 11.821 -0.488 1.00 1.22 H new ATOM 0 HB2 HIS A 19 4.458 10.682 -2.712 1.00 3.52 H new ATOM 0 HB3 HIS A 19 4.150 9.181 -1.862 1.00 3.52 H new ATOM 0 HD2 HIS A 19 1.776 9.394 -0.079 1.00 64.30 H new ATOM 0 HE1 HIS A 19 0.028 12.381 -2.531 1.00 62.03 H new ATOM 0 HE2 HIS A 19 -0.399 10.707 -0.661 1.00 63.31 H new ATOM 263 N GLY A 20 4.705 8.729 0.707 1.00 71.32 N ATOM 264 CA GLY A 20 4.340 7.959 1.882 1.00 42.11 C ATOM 265 C GLY A 20 5.004 6.597 1.912 1.00 71.34 C ATOM 266 O GLY A 20 5.620 6.220 2.909 1.00 44.42 O ATOM 0 H GLY A 20 5.109 8.183 -0.054 1.00 71.32 H new ATOM 0 HA2 GLY A 20 4.618 8.515 2.778 1.00 42.11 H new ATOM 0 HA3 GLY A 20 3.258 7.833 1.908 1.00 42.11 H new ATOM 270 N TYR A 21 4.877 5.855 0.817 1.00 21.32 N ATOM 271 CA TYR A 21 5.466 4.524 0.723 1.00 2.23 C ATOM 272 C TYR A 21 6.244 4.364 -0.579 1.00 64.31 C ATOM 273 O TYR A 21 6.309 5.283 -1.394 1.00 64.12 O ATOM 274 CB TYR A 21 4.377 3.454 0.815 1.00 63.11 C ATOM 275 CG TYR A 21 2.994 3.967 0.484 1.00 1.21 C ATOM 276 CD1 TYR A 21 2.474 3.844 -0.798 1.00 42.43 C ATOM 277 CD2 TYR A 21 2.207 4.574 1.455 1.00 52.42 C ATOM 278 CE1 TYR A 21 1.211 4.313 -1.105 1.00 23.20 C ATOM 279 CE2 TYR A 21 0.942 5.044 1.158 1.00 41.45 C ATOM 280 CZ TYR A 21 0.449 4.912 -0.124 1.00 21.22 C ATOM 281 OH TYR A 21 -0.810 5.378 -0.425 1.00 1.31 O ATOM 0 H TYR A 21 4.372 6.153 -0.018 1.00 21.32 H new ATOM 0 HA TYR A 21 6.158 4.401 1.556 1.00 2.23 H new ATOM 0 HB2 TYR A 21 4.624 2.637 0.137 1.00 63.11 H new ATOM 0 HB3 TYR A 21 4.370 3.040 1.823 1.00 63.11 H new ATOM 0 HD1 TYR A 21 3.067 3.374 -1.568 1.00 42.43 H new ATOM 0 HD2 TYR A 21 2.591 4.680 2.459 1.00 52.42 H new ATOM 0 HE1 TYR A 21 0.823 4.211 -2.108 1.00 23.20 H new ATOM 0 HE2 TYR A 21 0.343 5.512 1.925 1.00 41.45 H new ATOM 0 HH TYR A 21 -1.214 5.771 0.377 1.00 1.31 H new ATOM 291 N GLY A 22 6.834 3.187 -0.768 1.00 31.24 N ATOM 292 CA GLY A 22 7.600 2.925 -1.972 1.00 52.31 C ATOM 293 C GLY A 22 8.611 1.812 -1.786 1.00 22.33 C ATOM 294 O GLY A 22 8.880 1.389 -0.661 1.00 23.01 O ATOM 0 H GLY A 22 6.795 2.410 -0.108 1.00 31.24 H new ATOM 0 HA2 GLY A 22 6.919 2.662 -2.782 1.00 52.31 H new ATOM 0 HA3 GLY A 22 8.118 3.835 -2.274 1.00 52.31 H new ATOM 298 N CYS A 23 9.173 1.333 -2.891 1.00 54.30 N ATOM 299 CA CYS A 23 10.159 0.260 -2.846 1.00 15.32 C ATOM 300 C CYS A 23 11.573 0.825 -2.744 1.00 34.13 C ATOM 301 O CYS A 23 11.965 1.692 -3.525 1.00 13.21 O ATOM 302 CB CYS A 23 10.039 -0.623 -4.089 1.00 71.31 C ATOM 303 SG CYS A 23 8.499 -1.593 -4.167 1.00 13.13 S ATOM 0 H CYS A 23 8.962 1.672 -3.830 1.00 54.30 H new ATOM 0 HA CYS A 23 9.963 -0.343 -1.960 1.00 15.32 H new ATOM 0 HB2 CYS A 23 10.104 0.007 -4.976 1.00 71.31 H new ATOM 0 HB3 CYS A 23 10.888 -1.306 -4.120 1.00 71.31 H new ATOM 308 N CYS A 24 12.334 0.327 -1.775 1.00 60.43 N ATOM 309 CA CYS A 24 13.704 0.780 -1.569 1.00 62.05 C ATOM 310 C CYS A 24 14.663 0.063 -2.516 1.00 35.52 C ATOM 311 O CYS A 24 15.881 0.167 -2.377 1.00 23.33 O ATOM 312 CB CYS A 24 14.130 0.543 -0.119 1.00 75.10 C ATOM 313 SG CYS A 24 13.581 1.839 1.038 1.00 44.02 S ATOM 0 H CYS A 24 12.024 -0.391 -1.120 1.00 60.43 H new ATOM 0 HA CYS A 24 13.742 1.848 -1.782 1.00 62.05 H new ATOM 0 HB2 CYS A 24 13.734 -0.417 0.213 1.00 75.10 H new ATOM 0 HB3 CYS A 24 15.217 0.471 -0.078 1.00 75.10 H new TER 318 CYS A 24