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+ -139:sc= 1.76 (180deg=-2.02!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.542 X(o=-0.54,f=-0.37) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.925 0.841 -0.132 1.00 43.13 N ATOM 2 CA CYS A 1 2.584 0.365 -1.342 1.00 61.35 C ATOM 3 C CYS A 1 1.980 -0.957 -1.806 1.00 74.43 C ATOM 4 O CYS A 1 2.627 -2.002 -1.748 1.00 64.13 O ATOM 5 CB CYS A 1 4.085 0.194 -1.098 1.00 13.10 C ATOM 6 SG CYS A 1 4.490 -0.755 0.403 1.00 3.23 S ATOM 0 H1 CYS A 1 1.782 1.869 -0.196 1.00 43.13 H new ATOM 0 H2 CYS A 1 1.004 0.369 -0.030 1.00 43.13 H new ATOM 0 H3 CYS A 1 2.518 0.625 0.694 1.00 43.13 H new ATOM 0 HA CYS A 1 2.432 1.109 -2.124 1.00 61.35 H new ATOM 0 HB2 CYS A 1 4.528 -0.304 -1.960 1.00 13.10 H new ATOM 0 HB3 CYS A 1 4.545 1.179 -1.027 1.00 13.10 H new ATOM 11 N ALA A 2 0.734 -0.903 -2.267 1.00 0.04 N ATOM 12 CA ALA A 2 0.043 -2.095 -2.743 1.00 13.34 C ATOM 13 C ALA A 2 0.471 -2.447 -4.163 1.00 20.30 C ATOM 14 O ALA A 2 0.601 -3.622 -4.509 1.00 13.21 O ATOM 15 CB ALA A 2 -1.464 -1.892 -2.679 1.00 2.15 C ATOM 0 H ALA A 2 0.183 -0.046 -2.321 1.00 0.04 H new ATOM 0 HA ALA A 2 0.315 -2.927 -2.093 1.00 13.34 H new ATOM 0 HB1 ALA A 2 -1.968 -2.790 -3.037 1.00 2.15 H new ATOM 0 HB2 ALA A 2 -1.761 -1.696 -1.649 1.00 2.15 H new ATOM 0 HB3 ALA A 2 -1.744 -1.045 -3.305 1.00 2.15 H new ATOM 21 N ASP A 3 0.689 -1.424 -4.981 1.00 55.15 N ATOM 22 CA ASP A 3 1.103 -1.626 -6.365 1.00 73.11 C ATOM 23 C ASP A 3 2.615 -1.806 -6.459 1.00 34.41 C ATOM 24 O ASP A 3 3.109 -2.563 -7.295 1.00 13.54 O ATOM 25 CB ASP A 3 0.663 -0.443 -7.229 1.00 61.34 C ATOM 26 CG ASP A 3 -0.819 -0.477 -7.546 1.00 71.12 C ATOM 27 OD1 ASP A 3 -1.202 -1.157 -8.521 1.00 44.33 O ATOM 28 OD2 ASP A 3 -1.597 0.177 -6.819 1.00 64.24 O ATOM 0 H ASP A 3 0.586 -0.446 -4.710 1.00 55.15 H new ATOM 0 HA ASP A 3 0.624 -2.533 -6.733 1.00 73.11 H new ATOM 0 HB2 ASP A 3 0.900 0.488 -6.713 1.00 61.34 H new ATOM 0 HB3 ASP A 3 1.231 -0.445 -8.159 1.00 61.34 H new ATOM 33 N ALA A 4 3.344 -1.106 -5.596 1.00 54.34 N ATOM 34 CA ALA A 4 4.799 -1.189 -5.581 1.00 72.15 C ATOM 35 C ALA A 4 5.265 -2.640 -5.536 1.00 70.31 C ATOM 36 O ALA A 4 6.318 -2.982 -6.074 1.00 43.33 O ATOM 37 CB ALA A 4 5.360 -0.415 -4.398 1.00 34.35 C ATOM 0 H ALA A 4 2.950 -0.475 -4.898 1.00 54.34 H new ATOM 0 HA ALA A 4 5.173 -0.743 -6.502 1.00 72.15 H new ATOM 0 HB1 ALA A 4 6.448 -0.486 -4.400 1.00 34.35 H new ATOM 0 HB2 ALA A 4 5.064 0.631 -4.475 1.00 34.35 H new ATOM 0 HB3 ALA A 4 4.970 -0.835 -3.471 1.00 34.35 H new ATOM 43 N VAL A 5 4.474 -3.491 -4.890 1.00 23.22 N ATOM 44 CA VAL A 5 4.806 -4.906 -4.774 1.00 61.35 C ATOM 45 C VAL A 5 5.159 -5.500 -6.133 1.00 61.44 C ATOM 46 O VAL A 5 5.979 -6.414 -6.229 1.00 41.11 O ATOM 47 CB VAL A 5 3.642 -5.708 -4.163 1.00 14.21 C ATOM 48 CG1 VAL A 5 3.233 -5.117 -2.822 1.00 73.12 C ATOM 49 CG2 VAL A 5 2.460 -5.746 -5.121 1.00 4.53 C ATOM 0 H VAL A 5 3.599 -3.225 -4.439 1.00 23.22 H new ATOM 0 HA VAL A 5 5.671 -4.975 -4.114 1.00 61.35 H new ATOM 0 HB VAL A 5 3.977 -6.732 -3.995 1.00 14.21 H new ATOM 0 HG11 VAL A 5 2.409 -5.696 -2.405 1.00 73.12 H new ATOM 0 HG12 VAL A 5 4.081 -5.147 -2.137 1.00 73.12 H new ATOM 0 HG13 VAL A 5 2.916 -4.084 -2.961 1.00 73.12 H new ATOM 0 HG21 VAL A 5 1.647 -6.317 -4.673 1.00 4.53 H new ATOM 0 HG22 VAL A 5 2.122 -4.729 -5.322 1.00 4.53 H new ATOM 0 HG23 VAL A 5 2.764 -6.219 -6.055 1.00 4.53 H new ATOM 59 N TYR A 6 4.535 -4.976 -7.182 1.00 44.22 N ATOM 60 CA TYR A 6 4.782 -5.455 -8.537 1.00 21.52 C ATOM 61 C TYR A 6 6.276 -5.473 -8.845 1.00 22.43 C ATOM 62 O TYR A 6 6.859 -6.529 -9.095 1.00 31.22 O ATOM 63 CB TYR A 6 4.051 -4.576 -9.553 1.00 22.03 C ATOM 64 CG TYR A 6 2.654 -5.056 -9.874 1.00 53.51 C ATOM 65 CD1 TYR A 6 2.390 -5.751 -11.048 1.00 34.13 C ATOM 66 CD2 TYR A 6 1.597 -4.812 -9.005 1.00 63.40 C ATOM 67 CE1 TYR A 6 1.114 -6.191 -11.346 1.00 2.41 C ATOM 68 CE2 TYR A 6 0.319 -5.249 -9.294 1.00 62.43 C ATOM 69 CZ TYR A 6 0.083 -5.938 -10.466 1.00 14.30 C ATOM 70 OH TYR A 6 -1.189 -6.373 -10.758 1.00 74.55 O ATOM 0 H TYR A 6 3.854 -4.219 -7.120 1.00 44.22 H new ATOM 0 HA TYR A 6 4.402 -6.474 -8.609 1.00 21.52 H new ATOM 0 HB2 TYR A 6 3.997 -3.558 -9.168 1.00 22.03 H new ATOM 0 HB3 TYR A 6 4.634 -4.538 -10.473 1.00 22.03 H new ATOM 0 HD1 TYR A 6 3.195 -5.951 -11.739 1.00 34.13 H new ATOM 0 HD2 TYR A 6 1.778 -4.271 -8.088 1.00 63.40 H new ATOM 0 HE1 TYR A 6 0.926 -6.730 -12.263 1.00 2.41 H new ATOM 0 HE2 TYR A 6 -0.491 -5.053 -8.607 1.00 62.43 H new ATOM 0 HH TYR A 6 -1.797 -6.114 -10.035 1.00 74.55 H new ATOM 80 N THR A 7 6.892 -4.295 -8.824 1.00 63.42 N ATOM 81 CA THR A 7 8.318 -4.174 -9.101 1.00 51.42 C ATOM 82 C THR A 7 9.151 -4.631 -7.909 1.00 53.31 C ATOM 83 O THR A 7 10.232 -5.197 -8.074 1.00 53.24 O ATOM 84 CB THR A 7 8.700 -2.724 -9.454 1.00 13.41 C ATOM 85 OG1 THR A 7 10.042 -2.677 -9.950 1.00 70.45 O ATOM 86 CG2 THR A 7 8.572 -1.819 -8.237 1.00 63.32 C ATOM 0 H THR A 7 6.426 -3.412 -8.618 1.00 63.42 H new ATOM 0 HA THR A 7 8.529 -4.817 -9.956 1.00 51.42 H new ATOM 0 HB THR A 7 8.016 -2.369 -10.225 1.00 13.41 H new ATOM 0 HG1 THR A 7 10.276 -1.752 -10.173 1.00 70.45 H new ATOM 0 HG21 THR A 7 8.847 -0.800 -8.511 1.00 63.32 H new ATOM 0 HG22 THR A 7 7.542 -1.833 -7.880 1.00 63.32 H new ATOM 0 HG23 THR A 7 9.235 -2.174 -7.448 1.00 63.32 H new ATOM 94 N CYS A 8 8.641 -4.383 -6.707 1.00 41.43 N ATOM 95 CA CYS A 8 9.337 -4.769 -5.486 1.00 45.12 C ATOM 96 C CYS A 8 9.594 -6.273 -5.459 1.00 14.14 C ATOM 97 O CYS A 8 10.628 -6.728 -4.971 1.00 2.04 O ATOM 98 CB CYS A 8 8.524 -4.356 -4.258 1.00 32.41 C ATOM 99 SG CYS A 8 9.035 -2.768 -3.526 1.00 70.34 S ATOM 0 H CYS A 8 7.747 -3.916 -6.553 1.00 41.43 H new ATOM 0 HA CYS A 8 10.297 -4.254 -5.466 1.00 45.12 H new ATOM 0 HB2 CYS A 8 7.472 -4.293 -4.536 1.00 32.41 H new ATOM 0 HB3 CYS A 8 8.608 -5.136 -3.501 1.00 32.41 H new ATOM 104 N ARG A 9 8.644 -7.039 -5.986 1.00 43.12 N ATOM 105 CA ARG A 9 8.766 -8.491 -6.021 1.00 62.34 C ATOM 106 C ARG A 9 10.041 -8.912 -6.746 1.00 25.42 C ATOM 107 O ARG A 9 10.675 -9.903 -6.383 1.00 2.34 O ATOM 108 CB ARG A 9 7.548 -9.110 -6.710 1.00 21.15 C ATOM 109 CG ARG A 9 6.616 -9.841 -5.757 1.00 1.33 C ATOM 110 CD ARG A 9 5.176 -9.800 -6.245 1.00 5.43 C ATOM 111 NE ARG A 9 4.538 -11.112 -6.179 1.00 5.33 N ATOM 112 CZ ARG A 9 4.701 -12.055 -7.100 1.00 20.03 C ATOM 113 NH1 ARG A 9 5.477 -11.833 -8.151 1.00 42.34 N ATOM 114 NH2 ARG A 9 4.087 -13.224 -6.969 1.00 72.04 N ATOM 0 H ARG A 9 7.782 -6.678 -6.394 1.00 43.12 H new ATOM 0 HA ARG A 9 8.816 -8.851 -4.993 1.00 62.34 H new ATOM 0 HB2 ARG A 9 6.990 -8.324 -7.219 1.00 21.15 H new ATOM 0 HB3 ARG A 9 7.889 -9.806 -7.476 1.00 21.15 H new ATOM 0 HG2 ARG A 9 6.938 -10.878 -5.655 1.00 1.33 H new ATOM 0 HG3 ARG A 9 6.679 -9.389 -4.767 1.00 1.33 H new ATOM 0 HD2 ARG A 9 4.609 -9.091 -5.642 1.00 5.43 H new ATOM 0 HD3 ARG A 9 5.152 -9.436 -7.272 1.00 5.43 H new ATOM 0 HE ARG A 9 3.934 -11.315 -5.382 1.00 5.33 H new ATOM 0 HH11 ARG A 9 5.951 -10.936 -8.254 1.00 42.34 H new ATOM 0 HH12 ARG A 9 5.600 -12.559 -8.857 1.00 42.34 H new ATOM 0 HH21 ARG A 9 3.490 -13.399 -6.161 1.00 72.04 H new ATOM 0 HH22 ARG A 9 4.212 -13.948 -7.676 1.00 72.04 H new ATOM 128 N ALA A 10 10.411 -8.153 -7.772 1.00 71.43 N ATOM 129 CA ALA A 10 11.611 -8.447 -8.547 1.00 15.35 C ATOM 130 C ALA A 10 12.839 -8.527 -7.646 1.00 51.25 C ATOM 131 O ALA A 10 13.719 -9.360 -7.854 1.00 64.42 O ATOM 132 CB ALA A 10 11.813 -7.394 -9.626 1.00 54.30 C ATOM 0 H ALA A 10 9.897 -7.330 -8.086 1.00 71.43 H new ATOM 0 HA ALA A 10 11.478 -9.418 -9.024 1.00 15.35 H new ATOM 0 HB1 ALA A 10 12.712 -7.626 -10.197 1.00 54.30 H new ATOM 0 HB2 ALA A 10 10.951 -7.387 -10.293 1.00 54.30 H new ATOM 0 HB3 ALA A 10 11.921 -6.414 -9.162 1.00 54.30 H new ATOM 138 N GLY A 11 12.891 -7.653 -6.645 1.00 65.33 N ATOM 139 CA GLY A 11 14.017 -7.642 -5.729 1.00 51.12 C ATOM 140 C GLY A 11 14.156 -6.321 -4.998 1.00 62.23 C ATOM 141 O GLY A 11 15.150 -5.615 -5.165 1.00 23.14 O ATOM 0 H GLY A 11 12.174 -6.953 -6.452 1.00 65.33 H new ATOM 0 HA2 GLY A 11 13.898 -8.445 -5.002 1.00 51.12 H new ATOM 0 HA3 GLY A 11 14.934 -7.846 -6.282 1.00 51.12 H new ATOM 145 N GLN A 12 13.157 -5.986 -4.189 1.00 32.54 N ATOM 146 CA GLN A 12 13.172 -4.740 -3.432 1.00 30.10 C ATOM 147 C GLN A 12 12.259 -4.832 -2.214 1.00 53.50 C ATOM 148 O GLN A 12 11.481 -5.777 -2.077 1.00 0.44 O ATOM 149 CB GLN A 12 12.740 -3.573 -4.322 1.00 31.41 C ATOM 150 CG GLN A 12 13.486 -2.280 -4.034 1.00 73.34 C ATOM 151 CD GLN A 12 14.990 -2.441 -4.128 1.00 62.10 C ATOM 152 OE1 GLN A 12 15.558 -2.455 -5.221 1.00 32.04 O ATOM 153 NE2 GLN A 12 15.645 -2.564 -2.979 1.00 43.45 N ATOM 0 H GLN A 12 12.327 -6.560 -4.041 1.00 32.54 H new ATOM 0 HA GLN A 12 14.191 -4.566 -3.086 1.00 30.10 H new ATOM 0 HB2 GLN A 12 12.894 -3.847 -5.366 1.00 31.41 H new ATOM 0 HB3 GLN A 12 11.671 -3.403 -4.191 1.00 31.41 H new ATOM 0 HG2 GLN A 12 13.162 -1.513 -4.738 1.00 73.34 H new ATOM 0 HG3 GLN A 12 13.224 -1.928 -3.036 1.00 73.34 H new ATOM 0 HE21 GLN A 12 15.134 -2.547 -2.096 1.00 43.45 H new ATOM 0 HE22 GLN A 12 16.659 -2.675 -2.979 1.00 43.45 H new ATOM 162 N THR A 13 12.358 -3.843 -1.330 1.00 72.14 N ATOM 163 CA THR A 13 11.542 -3.813 -0.123 1.00 42.51 C ATOM 164 C THR A 13 10.595 -2.618 -0.130 1.00 34.52 C ATOM 165 O THR A 13 10.854 -1.611 -0.789 1.00 14.14 O ATOM 166 CB THR A 13 12.416 -3.753 1.144 1.00 42.31 C ATOM 167 OG1 THR A 13 13.676 -4.389 0.901 1.00 51.54 O ATOM 168 CG2 THR A 13 11.719 -4.429 2.315 1.00 51.13 C ATOM 0 H THR A 13 12.995 -3.053 -1.428 1.00 72.14 H new ATOM 0 HA THR A 13 10.960 -4.735 -0.111 1.00 42.51 H new ATOM 0 HB THR A 13 12.581 -2.705 1.395 1.00 42.31 H new ATOM 0 HG1 THR A 13 14.226 -4.345 1.711 1.00 51.54 H new ATOM 0 HG21 THR A 13 12.355 -4.374 3.198 1.00 51.13 H new ATOM 0 HG22 THR A 13 10.774 -3.924 2.517 1.00 51.13 H new ATOM 0 HG23 THR A 13 11.527 -5.474 2.070 1.00 51.13 H new ATOM 176 N CYS A 14 9.496 -2.737 0.608 1.00 73.01 N ATOM 177 CA CYS A 14 8.508 -1.667 0.688 1.00 65.24 C ATOM 178 C CYS A 14 8.939 -0.603 1.693 1.00 22.43 C ATOM 179 O CYS A 14 8.979 -0.852 2.899 1.00 72.44 O ATOM 180 CB CYS A 14 7.143 -2.233 1.081 1.00 33.50 C ATOM 181 SG CYS A 14 5.866 -2.059 -0.207 1.00 3.20 S ATOM 0 H CYS A 14 9.267 -3.564 1.159 1.00 73.01 H new ATOM 0 HA CYS A 14 8.431 -1.203 -0.295 1.00 65.24 H new ATOM 0 HB2 CYS A 14 7.256 -3.289 1.325 1.00 33.50 H new ATOM 0 HB3 CYS A 14 6.801 -1.732 1.987 1.00 33.50 H new ATOM 186 N CYS A 15 9.261 0.583 1.189 1.00 10.35 N ATOM 187 CA CYS A 15 9.689 1.686 2.042 1.00 60.12 C ATOM 188 C CYS A 15 8.623 2.776 2.097 1.00 13.13 C ATOM 189 O CYS A 15 7.600 2.694 1.416 1.00 4.03 O ATOM 190 CB CYS A 15 11.007 2.272 1.530 1.00 33.54 C ATOM 191 SG CYS A 15 12.492 1.466 2.211 1.00 2.44 S ATOM 0 H CYS A 15 9.234 0.806 0.194 1.00 10.35 H new ATOM 0 HA CYS A 15 9.838 1.297 3.049 1.00 60.12 H new ATOM 0 HB2 CYS A 15 11.030 2.193 0.443 1.00 33.54 H new ATOM 0 HB3 CYS A 15 11.039 3.334 1.773 1.00 33.54 H new ATOM 196 N ARG A 16 8.869 3.796 2.913 1.00 44.34 N ATOM 197 CA ARG A 16 7.931 4.902 3.058 1.00 52.30 C ATOM 198 C ARG A 16 8.271 6.035 2.093 1.00 23.35 C ATOM 199 O ARG A 16 8.936 7.001 2.464 1.00 24.14 O ATOM 200 CB ARG A 16 7.942 5.423 4.496 1.00 33.35 C ATOM 201 CG ARG A 16 7.326 4.459 5.498 1.00 60.25 C ATOM 202 CD ARG A 16 7.699 4.825 6.925 1.00 23.15 C ATOM 203 NE ARG A 16 9.113 4.582 7.201 1.00 12.11 N ATOM 204 CZ ARG A 16 9.637 4.596 8.422 1.00 54.42 C ATOM 205 NH1 ARG A 16 8.867 4.840 9.474 1.00 65.01 N ATOM 206 NH2 ARG A 16 10.932 4.366 8.592 1.00 42.12 N ATOM 0 H ARG A 16 9.710 3.879 3.484 1.00 44.34 H new ATOM 0 HA ARG A 16 6.934 4.532 2.820 1.00 52.30 H new ATOM 0 HB2 ARG A 16 8.971 5.631 4.790 1.00 33.35 H new ATOM 0 HB3 ARG A 16 7.402 6.369 4.535 1.00 33.35 H new ATOM 0 HG2 ARG A 16 6.241 4.466 5.391 1.00 60.25 H new ATOM 0 HG3 ARG A 16 7.661 3.445 5.282 1.00 60.25 H new ATOM 0 HD2 ARG A 16 7.471 5.876 7.101 1.00 23.15 H new ATOM 0 HD3 ARG A 16 7.090 4.246 7.619 1.00 23.15 H new ATOM 0 HE ARG A 16 9.732 4.391 6.413 1.00 12.11 H new ATOM 0 HH11 ARG A 16 7.871 5.017 9.347 1.00 65.01 H new ATOM 0 HH12 ARG A 16 9.271 4.850 10.410 1.00 65.01 H new ATOM 0 HH21 ARG A 16 11.527 4.178 7.785 1.00 42.12 H new ATOM 0 HH22 ARG A 16 11.333 4.377 9.530 1.00 42.12 H new ATOM 220 N GLY A 17 7.810 5.907 0.853 1.00 44.33 N ATOM 221 CA GLY A 17 8.077 6.926 -0.146 1.00 13.23 C ATOM 222 C GLY A 17 7.640 8.306 0.304 1.00 42.53 C ATOM 223 O GLY A 17 7.079 8.466 1.388 1.00 30.15 O ATOM 0 H GLY A 17 7.257 5.117 0.522 1.00 44.33 H new ATOM 0 HA2 GLY A 17 9.144 6.941 -0.370 1.00 13.23 H new ATOM 0 HA3 GLY A 17 7.561 6.668 -1.071 1.00 13.23 H new ATOM 227 N LEU A 18 7.899 9.308 -0.530 1.00 61.42 N ATOM 228 CA LEU A 18 7.531 10.683 -0.212 1.00 74.13 C ATOM 229 C LEU A 18 6.059 10.776 0.180 1.00 65.40 C ATOM 230 O LEU A 18 5.729 11.146 1.307 1.00 73.11 O ATOM 231 CB LEU A 18 7.810 11.596 -1.407 1.00 71.25 C ATOM 232 CG LEU A 18 9.222 12.175 -1.494 1.00 4.23 C ATOM 233 CD1 LEU A 18 10.140 11.233 -2.257 1.00 41.13 C ATOM 234 CD2 LEU A 18 9.197 13.547 -2.152 1.00 13.25 C ATOM 0 H LEU A 18 8.362 9.193 -1.431 1.00 61.42 H new ATOM 0 HA LEU A 18 8.135 11.008 0.635 1.00 74.13 H new ATOM 0 HB2 LEU A 18 7.612 11.036 -2.321 1.00 71.25 H new ATOM 0 HB3 LEU A 18 7.101 12.423 -1.380 1.00 71.25 H new ATOM 0 HG LEU A 18 9.610 12.287 -0.482 1.00 4.23 H new ATOM 0 HD11 LEU A 18 11.141 11.662 -2.308 1.00 41.13 H new ATOM 0 HD12 LEU A 18 10.183 10.272 -1.744 1.00 41.13 H new ATOM 0 HD13 LEU A 18 9.755 11.088 -3.266 1.00 41.13 H new ATOM 0 HD21 LEU A 18 10.211 13.944 -2.205 1.00 13.25 H new ATOM 0 HD22 LEU A 18 8.788 13.460 -3.159 1.00 13.25 H new ATOM 0 HD23 LEU A 18 8.574 14.221 -1.564 1.00 13.25 H new ATOM 246 N HIS A 19 5.180 10.435 -0.757 1.00 31.34 N ATOM 247 CA HIS A 19 3.743 10.477 -0.508 1.00 23.32 C ATOM 248 C HIS A 19 3.388 9.701 0.757 1.00 1.22 C ATOM 249 O HIS A 19 2.480 10.081 1.496 1.00 64.13 O ATOM 250 CB HIS A 19 2.980 9.904 -1.703 1.00 25.45 C ATOM 251 CG HIS A 19 3.109 10.727 -2.947 1.00 5.43 C ATOM 252 ND1 HIS A 19 2.674 12.033 -3.034 1.00 35.34 N ATOM 253 CD2 HIS A 19 3.631 10.425 -4.159 1.00 1.05 C ATOM 254 CE1 HIS A 19 2.920 12.497 -4.246 1.00 12.04 C ATOM 255 NE2 HIS A 19 3.501 11.541 -4.948 1.00 0.22 N ATOM 0 H HIS A 19 5.437 10.127 -1.695 1.00 31.34 H new ATOM 0 HA HIS A 19 3.454 11.518 -0.367 1.00 23.32 H new ATOM 0 HB2 HIS A 19 3.342 8.896 -1.905 1.00 25.45 H new ATOM 0 HB3 HIS A 19 1.925 9.818 -1.442 1.00 25.45 H new ATOM 0 HD2 HIS A 19 4.068 9.482 -4.451 1.00 1.05 H new ATOM 0 HE1 HIS A 19 2.686 13.489 -4.602 1.00 12.04 H new ATOM 0 HE2 HIS A 19 3.804 11.619 -5.919 1.00 0.22 H new ATOM 263 N GLY A 20 4.110 8.611 1.000 1.00 2.40 N ATOM 264 CA GLY A 20 3.855 7.799 2.176 1.00 43.45 C ATOM 265 C GLY A 20 4.476 6.420 2.073 1.00 14.10 C ATOM 266 O GLY A 20 5.187 5.983 2.978 1.00 44.23 O ATOM 0 H GLY A 20 4.867 8.276 0.404 1.00 2.40 H new ATOM 0 HA2 GLY A 20 4.248 8.307 3.057 1.00 43.45 H new ATOM 0 HA3 GLY A 20 2.779 7.700 2.319 1.00 43.45 H new ATOM 270 N TYR A 21 4.205 5.732 0.970 1.00 74.13 N ATOM 271 CA TYR A 21 4.738 4.392 0.754 1.00 10.13 C ATOM 272 C TYR A 21 5.360 4.270 -0.633 1.00 51.05 C ATOM 273 O TYR A 21 5.158 5.126 -1.494 1.00 61.53 O ATOM 274 CB TYR A 21 3.634 3.347 0.924 1.00 13.51 C ATOM 275 CG TYR A 21 2.238 3.912 0.781 1.00 45.34 C ATOM 276 CD1 TYR A 21 1.571 3.866 -0.437 1.00 62.14 C ATOM 277 CD2 TYR A 21 1.588 4.493 1.862 1.00 0.21 C ATOM 278 CE1 TYR A 21 0.297 4.381 -0.574 1.00 14.24 C ATOM 279 CE2 TYR A 21 0.313 5.010 1.735 1.00 21.44 C ATOM 280 CZ TYR A 21 -0.328 4.952 0.516 1.00 73.43 C ATOM 281 OH TYR A 21 -1.598 5.466 0.385 1.00 2.31 O ATOM 0 H TYR A 21 3.619 6.080 0.211 1.00 74.13 H new ATOM 0 HA TYR A 21 5.515 4.214 1.498 1.00 10.13 H new ATOM 0 HB2 TYR A 21 3.775 2.558 0.185 1.00 13.51 H new ATOM 0 HB3 TYR A 21 3.731 2.885 1.906 1.00 13.51 H new ATOM 0 HD1 TYR A 21 2.057 3.420 -1.292 1.00 62.14 H new ATOM 0 HD2 TYR A 21 2.088 4.542 2.818 1.00 0.21 H new ATOM 0 HE1 TYR A 21 -0.207 4.337 -1.528 1.00 14.24 H new ATOM 0 HE2 TYR A 21 -0.179 5.457 2.586 1.00 21.44 H new ATOM 0 HH TYR A 21 -1.894 5.830 1.245 1.00 2.31 H new ATOM 291 N GLY A 22 6.118 3.198 -0.843 1.00 70.10 N ATOM 292 CA GLY A 22 6.758 2.981 -2.127 1.00 41.43 C ATOM 293 C GLY A 22 8.051 2.199 -2.006 1.00 75.34 C ATOM 294 O GLY A 22 8.737 2.272 -0.987 1.00 13.44 O ATOM 0 H GLY A 22 6.300 2.476 -0.146 1.00 70.10 H new ATOM 0 HA2 GLY A 22 6.073 2.445 -2.785 1.00 41.43 H new ATOM 0 HA3 GLY A 22 6.962 3.944 -2.595 1.00 41.43 H new ATOM 298 N CYS A 23 8.384 1.445 -3.049 1.00 13.02 N ATOM 299 CA CYS A 23 9.601 0.643 -3.055 1.00 61.03 C ATOM 300 C CYS A 23 10.814 1.493 -2.689 1.00 64.00 C ATOM 301 O CYS A 23 10.969 2.615 -3.172 1.00 62.14 O ATOM 302 CB CYS A 23 9.808 0.004 -4.430 1.00 25.02 C ATOM 303 SG CYS A 23 8.611 -1.310 -4.827 1.00 62.31 S ATOM 0 H CYS A 23 7.827 1.373 -3.901 1.00 13.02 H new ATOM 0 HA CYS A 23 9.492 -0.144 -2.308 1.00 61.03 H new ATOM 0 HB2 CYS A 23 9.745 0.780 -5.193 1.00 25.02 H new ATOM 0 HB3 CYS A 23 10.815 -0.410 -4.478 1.00 25.02 H new ATOM 308 N CYS A 24 11.673 0.950 -1.832 1.00 13.51 N ATOM 309 CA CYS A 24 12.872 1.657 -1.400 1.00 4.23 C ATOM 310 C CYS A 24 13.671 2.158 -2.600 1.00 14.31 C ATOM 311 O CYS A 24 14.789 1.706 -2.846 1.00 10.41 O ATOM 312 CB CYS A 24 13.746 0.743 -0.538 1.00 73.12 C ATOM 313 SG CYS A 24 12.881 0.021 0.893 1.00 35.11 S ATOM 0 H CYS A 24 11.560 0.022 -1.423 1.00 13.51 H new ATOM 0 HA CYS A 24 12.562 2.518 -0.807 1.00 4.23 H new ATOM 0 HB2 CYS A 24 14.133 -0.064 -1.160 1.00 73.12 H new ATOM 0 HB3 CYS A 24 14.605 1.311 -0.181 1.00 73.12 H new TER 318 CYS A 24