USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.714 (180deg=-0.491) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.336 3.330 1.895 1.00 43.11 N ATOM 2 CA GLY A 1 -10.772 3.207 1.712 1.00 3.44 C ATOM 3 C GLY A 1 -11.133 2.316 0.542 1.00 52.45 C ATOM 4 O GLY A 1 -10.837 1.121 0.548 1.00 20.24 O ATOM 0 H2 GLY A 1 -9.005 2.591 2.548 1.00 43.11 H new ATOM 0 HA2 GLY A 1 -11.218 2.805 2.622 1.00 3.44 H new ATOM 0 HA3 GLY A 1 -11.201 4.197 1.557 1.00 3.44 H new ATOM 8 N ARG A 2 -11.776 2.895 -0.466 1.00 72.32 N ATOM 9 CA ARG A 2 -12.182 2.145 -1.648 1.00 33.14 C ATOM 10 C ARG A 2 -11.156 2.297 -2.767 1.00 41.51 C ATOM 11 O ARG A 2 -11.506 2.603 -3.907 1.00 53.22 O ATOM 12 CB ARG A 2 -13.554 2.616 -2.131 1.00 72.44 C ATOM 13 CG ARG A 2 -14.715 1.979 -1.386 1.00 53.12 C ATOM 14 CD ARG A 2 -16.049 2.336 -2.023 1.00 73.23 C ATOM 15 NE ARG A 2 -16.312 3.772 -1.977 1.00 53.12 N ATOM 16 CZ ARG A 2 -17.308 4.359 -2.631 1.00 52.21 C ATOM 17 NH1 ARG A 2 -18.133 3.635 -3.375 1.00 45.04 N ATOM 18 NH2 ARG A 2 -17.482 5.670 -2.540 1.00 41.43 N ATOM 0 H ARG A 2 -12.027 3.883 -0.488 1.00 72.32 H new ATOM 0 HA ARG A 2 -12.243 1.091 -1.376 1.00 33.14 H new ATOM 0 HB2 ARG A 2 -13.615 3.699 -2.024 1.00 72.44 H new ATOM 0 HB3 ARG A 2 -13.651 2.395 -3.194 1.00 72.44 H new ATOM 0 HG2 ARG A 2 -14.593 0.896 -1.378 1.00 53.12 H new ATOM 0 HG3 ARG A 2 -14.707 2.309 -0.347 1.00 53.12 H new ATOM 0 HD2 ARG A 2 -16.057 1.999 -3.060 1.00 73.23 H new ATOM 0 HD3 ARG A 2 -16.850 1.804 -1.509 1.00 73.23 H new ATOM 0 HE ARG A 2 -15.697 4.357 -1.411 1.00 53.12 H new ATOM 0 HH11 ARG A 2 -18.003 2.626 -3.446 1.00 45.04 H new ATOM 0 HH12 ARG A 2 -18.897 4.087 -3.877 1.00 45.04 H new ATOM 0 HH21 ARG A 2 -16.850 6.230 -1.967 1.00 41.43 H new ATOM 0 HH22 ARG A 2 -18.247 6.119 -3.043 1.00 41.43 H new ATOM 32 N TYR A 3 -9.889 2.084 -2.432 1.00 13.24 N ATOM 33 CA TYR A 3 -8.810 2.201 -3.409 1.00 31.12 C ATOM 34 C TYR A 3 -7.555 1.480 -2.923 1.00 64.33 C ATOM 35 O TYR A 3 -7.296 1.404 -1.722 1.00 13.24 O ATOM 36 CB TYR A 3 -8.495 3.672 -3.677 1.00 42.33 C ATOM 37 CG TYR A 3 -7.282 3.882 -4.557 1.00 25.20 C ATOM 38 CD1 TYR A 3 -7.233 3.356 -5.842 1.00 21.23 C ATOM 39 CD2 TYR A 3 -6.186 4.601 -4.100 1.00 32.11 C ATOM 40 CE1 TYR A 3 -6.127 3.543 -6.649 1.00 63.42 C ATOM 41 CE2 TYR A 3 -5.076 4.796 -4.901 1.00 14.14 C ATOM 42 CZ TYR A 3 -5.051 4.264 -6.172 1.00 34.00 C ATOM 43 OH TYR A 3 -3.947 4.454 -6.973 1.00 45.32 O ATOM 0 H TYR A 3 -9.582 1.830 -1.493 1.00 13.24 H new ATOM 0 HA TYR A 3 -9.140 1.732 -4.336 1.00 31.12 H new ATOM 0 HB2 TYR A 3 -9.360 4.140 -4.147 1.00 42.33 H new ATOM 0 HB3 TYR A 3 -8.336 4.180 -2.726 1.00 42.33 H new ATOM 0 HD1 TYR A 3 -8.074 2.791 -6.217 1.00 21.23 H new ATOM 0 HD2 TYR A 3 -6.201 5.015 -3.103 1.00 32.11 H new ATOM 0 HE1 TYR A 3 -6.105 3.128 -7.646 1.00 63.42 H new ATOM 0 HE2 TYR A 3 -4.233 5.362 -4.533 1.00 14.14 H new ATOM 0 HH TYR A 3 -3.279 4.983 -6.489 1.00 45.32 H new ATOM 53 N ARG A 4 -6.781 0.955 -3.866 1.00 64.25 N ATOM 54 CA ARG A 4 -5.554 0.240 -3.537 1.00 20.33 C ATOM 55 C ARG A 4 -4.332 1.125 -3.762 1.00 71.23 C ATOM 56 O ARG A 4 -4.124 1.643 -4.860 1.00 63.04 O ATOM 57 CB ARG A 4 -5.438 -1.033 -4.375 1.00 54.22 C ATOM 58 CG ARG A 4 -4.487 -2.064 -3.792 1.00 32.22 C ATOM 59 CD ARG A 4 -4.450 -3.329 -4.635 1.00 53.22 C ATOM 60 NE ARG A 4 -3.101 -3.883 -4.732 1.00 32.44 N ATOM 61 CZ ARG A 4 -2.810 -4.996 -5.397 1.00 71.12 C ATOM 62 NH1 ARG A 4 -3.768 -5.669 -6.020 1.00 31.52 N ATOM 63 NH2 ARG A 4 -1.559 -5.437 -5.440 1.00 61.45 N ATOM 0 H ARG A 4 -6.982 1.011 -4.864 1.00 64.25 H new ATOM 0 HA ARG A 4 -5.594 -0.032 -2.482 1.00 20.33 H new ATOM 0 HB2 ARG A 4 -6.426 -1.481 -4.478 1.00 54.22 H new ATOM 0 HB3 ARG A 4 -5.102 -0.768 -5.378 1.00 54.22 H new ATOM 0 HG2 ARG A 4 -3.485 -1.640 -3.726 1.00 32.22 H new ATOM 0 HG3 ARG A 4 -4.795 -2.311 -2.776 1.00 32.22 H new ATOM 0 HD2 ARG A 4 -5.117 -4.074 -4.201 1.00 53.22 H new ATOM 0 HD3 ARG A 4 -4.825 -3.109 -5.635 1.00 53.22 H new ATOM 0 HE ARG A 4 -2.342 -3.388 -4.264 1.00 32.44 H new ATOM 0 HH11 ARG A 4 -4.730 -5.332 -5.989 1.00 31.52 H new ATOM 0 HH12 ARG A 4 -3.542 -6.523 -6.530 1.00 31.52 H new ATOM 0 HH21 ARG A 4 -0.820 -4.921 -4.962 1.00 61.45 H new ATOM 0 HH22 ARG A 4 -1.337 -6.291 -5.951 1.00 61.45 H new ATOM 77 N ARG A 5 -3.528 1.294 -2.719 1.00 52.33 N ATOM 78 CA ARG A 5 -2.327 2.117 -2.803 1.00 43.10 C ATOM 79 C ARG A 5 -1.074 1.275 -2.584 1.00 74.10 C ATOM 80 O ARG A 5 -1.127 0.215 -1.959 1.00 11.10 O ATOM 81 CB ARG A 5 -2.384 3.246 -1.773 1.00 3.32 C ATOM 82 CG ARG A 5 -3.751 3.903 -1.663 1.00 51.41 C ATOM 83 CD ARG A 5 -3.632 5.407 -1.475 1.00 73.04 C ATOM 84 NE ARG A 5 -2.917 6.042 -2.580 1.00 11.44 N ATOM 85 CZ ARG A 5 -2.752 7.354 -2.691 1.00 23.42 C ATOM 86 NH1 ARG A 5 -3.250 8.169 -1.769 1.00 54.01 N ATOM 87 NH2 ARG A 5 -2.087 7.856 -3.724 1.00 63.05 N ATOM 0 H ARG A 5 -3.686 0.872 -1.804 1.00 52.33 H new ATOM 0 HA ARG A 5 -2.282 2.549 -3.803 1.00 43.10 H new ATOM 0 HB2 ARG A 5 -2.101 2.851 -0.797 1.00 3.32 H new ATOM 0 HB3 ARG A 5 -1.646 4.004 -2.036 1.00 3.32 H new ATOM 0 HG2 ARG A 5 -4.331 3.692 -2.562 1.00 51.41 H new ATOM 0 HG3 ARG A 5 -4.297 3.472 -0.823 1.00 51.41 H new ATOM 0 HD2 ARG A 5 -4.628 5.842 -1.390 1.00 73.04 H new ATOM 0 HD3 ARG A 5 -3.113 5.615 -0.540 1.00 73.04 H new ATOM 0 HE ARG A 5 -2.523 5.444 -3.306 1.00 11.44 H new ATOM 0 HH11 ARG A 5 -3.761 7.787 -0.973 1.00 54.01 H new ATOM 0 HH12 ARG A 5 -3.122 9.177 -1.857 1.00 54.01 H new ATOM 0 HH21 ARG A 5 -1.702 7.233 -4.434 1.00 63.05 H new ATOM 0 HH22 ARG A 5 -1.961 8.865 -3.808 1.00 63.05 H new ATOM 101 N CYS A 6 0.051 1.755 -3.101 1.00 1.15 N ATOM 102 CA CYS A 6 1.319 1.047 -2.964 1.00 11.12 C ATOM 103 C CYS A 6 2.461 2.023 -2.698 1.00 20.11 C ATOM 104 O CYS A 6 2.761 2.884 -3.525 1.00 72.25 O ATOM 105 CB CYS A 6 1.613 0.234 -4.226 1.00 50.34 C ATOM 106 SG CYS A 6 0.663 -1.315 -4.350 1.00 0.25 S ATOM 0 H CYS A 6 0.111 2.632 -3.619 1.00 1.15 H new ATOM 0 HA CYS A 6 1.237 0.369 -2.114 1.00 11.12 H new ATOM 0 HB2 CYS A 6 1.400 0.850 -5.100 1.00 50.34 H new ATOM 0 HB3 CYS A 6 2.677 -0.001 -4.254 1.00 50.34 H new ATOM 111 N ILE A 7 3.094 1.882 -1.538 1.00 32.41 N ATOM 112 CA ILE A 7 4.203 2.751 -1.162 1.00 53.10 C ATOM 113 C ILE A 7 5.513 1.973 -1.102 1.00 22.14 C ATOM 114 O ILE A 7 5.536 0.762 -0.878 1.00 62.11 O ATOM 115 CB ILE A 7 3.955 3.426 0.200 1.00 2.52 C ATOM 116 CG1 ILE A 7 3.636 2.372 1.264 1.00 61.44 C ATOM 117 CG2 ILE A 7 2.824 4.437 0.092 1.00 54.22 C ATOM 118 CD1 ILE A 7 4.107 2.753 2.651 1.00 75.13 C ATOM 0 H ILE A 7 2.858 1.174 -0.842 1.00 32.41 H new ATOM 0 HA ILE A 7 4.275 3.521 -1.930 1.00 53.10 H new ATOM 0 HB ILE A 7 4.860 3.955 0.498 1.00 2.52 H new ATOM 0 HG12 ILE A 7 2.559 2.205 1.288 1.00 61.44 H new ATOM 0 HG13 ILE A 7 4.099 1.427 0.978 1.00 61.44 H new ATOM 0 HG21 ILE A 7 2.661 4.905 1.063 1.00 54.22 H new ATOM 0 HG22 ILE A 7 3.087 5.201 -0.640 1.00 54.22 H new ATOM 0 HG23 ILE A 7 1.912 3.930 -0.224 1.00 54.22 H new ATOM 0 HD11 ILE A 7 3.848 1.961 3.354 1.00 75.13 H new ATOM 0 HD12 ILE A 7 5.188 2.891 2.643 1.00 75.13 H new ATOM 0 HD13 ILE A 7 3.625 3.681 2.957 1.00 75.13 H new ATOM 130 N PRO A 8 6.634 2.683 -1.302 1.00 61.15 N ATOM 131 CA PRO A 8 7.969 2.082 -1.272 1.00 13.15 C ATOM 132 C PRO A 8 8.379 1.649 0.131 1.00 63.13 C ATOM 133 O PRO A 8 8.353 2.444 1.069 1.00 41.14 O ATOM 134 CB PRO A 8 8.878 3.206 -1.772 1.00 60.24 C ATOM 135 CG PRO A 8 8.142 4.460 -1.443 1.00 72.32 C ATOM 136 CD PRO A 8 6.682 4.130 -1.575 1.00 21.30 C ATOM 0 HA PRO A 8 8.020 1.175 -1.875 1.00 13.15 H new ATOM 0 HB2 PRO A 8 9.851 3.177 -1.281 1.00 60.24 H new ATOM 0 HB3 PRO A 8 9.059 3.122 -2.844 1.00 60.24 H new ATOM 0 HG2 PRO A 8 8.376 4.796 -0.433 1.00 72.32 H new ATOM 0 HG3 PRO A 8 8.423 5.266 -2.121 1.00 72.32 H new ATOM 0 HD2 PRO A 8 6.077 4.693 -0.865 1.00 21.30 H new ATOM 0 HD3 PRO A 8 6.305 4.364 -2.571 1.00 21.30 H new ATOM 144 N GLY A 9 8.758 0.381 0.269 1.00 32.21 N ATOM 145 CA GLY A 9 9.169 -0.134 1.562 1.00 61.25 C ATOM 146 C GLY A 9 10.669 -0.323 1.661 1.00 4.04 C ATOM 147 O GLY A 9 11.417 0.128 0.793 1.00 31.33 O ATOM 0 H GLY A 9 8.787 -0.298 -0.492 1.00 32.21 H new ATOM 0 HA2 GLY A 9 8.840 0.551 2.344 1.00 61.25 H new ATOM 0 HA3 GLY A 9 8.673 -1.087 1.744 1.00 61.25 H new ATOM 151 N MET A 10 11.111 -0.989 2.722 1.00 1.23 N ATOM 152 CA MET A 10 12.533 -1.236 2.932 1.00 51.24 C ATOM 153 C MET A 10 12.897 -2.671 2.563 1.00 71.03 C ATOM 154 O MET A 10 14.042 -2.962 2.218 1.00 40.14 O ATOM 155 CB MET A 10 12.910 -0.961 4.388 1.00 32.14 C ATOM 156 CG MET A 10 14.342 -0.477 4.565 1.00 43.43 C ATOM 157 SD MET A 10 14.540 0.598 5.998 1.00 45.11 S ATOM 158 CE MET A 10 15.774 -0.305 6.930 1.00 20.13 C ATOM 0 H MET A 10 10.505 -1.368 3.450 1.00 1.23 H new ATOM 0 HA MET A 10 13.093 -0.561 2.285 1.00 51.24 H new ATOM 0 HB2 MET A 10 12.230 -0.214 4.796 1.00 32.14 H new ATOM 0 HB3 MET A 10 12.769 -1.872 4.970 1.00 32.14 H new ATOM 0 HG2 MET A 10 15.002 -1.338 4.668 1.00 43.43 H new ATOM 0 HG3 MET A 10 14.654 0.058 3.668 1.00 43.43 H new ATOM 0 HE1 MET A 10 16.004 0.235 7.848 1.00 20.13 H new ATOM 0 HE2 MET A 10 15.391 -1.295 7.177 1.00 20.13 H new ATOM 0 HE3 MET A 10 16.680 -0.406 6.332 1.00 20.13 H new ATOM 168 N PHE A 11 11.914 -3.563 2.637 1.00 54.32 N ATOM 169 CA PHE A 11 12.131 -4.967 2.310 1.00 22.35 C ATOM 170 C PHE A 11 11.286 -5.384 1.111 1.00 41.15 C ATOM 171 O PHE A 11 11.742 -6.134 0.248 1.00 13.20 O ATOM 172 CB PHE A 11 11.798 -5.849 3.516 1.00 64.13 C ATOM 173 CG PHE A 11 12.444 -5.391 4.793 1.00 13.24 C ATOM 174 CD1 PHE A 11 13.797 -5.590 5.008 1.00 4.25 C ATOM 175 CD2 PHE A 11 11.697 -4.761 5.775 1.00 52.11 C ATOM 176 CE1 PHE A 11 14.396 -5.170 6.183 1.00 75.22 C ATOM 177 CE2 PHE A 11 12.290 -4.339 6.951 1.00 53.34 C ATOM 178 CZ PHE A 11 13.641 -4.544 7.153 1.00 22.22 C ATOM 0 H PHE A 11 10.960 -3.338 2.920 1.00 54.32 H new ATOM 0 HA PHE A 11 13.182 -5.097 2.052 1.00 22.35 H new ATOM 0 HB2 PHE A 11 10.717 -5.870 3.653 1.00 64.13 H new ATOM 0 HB3 PHE A 11 12.113 -6.871 3.306 1.00 64.13 H new ATOM 0 HD1 PHE A 11 14.392 -6.078 4.250 1.00 4.25 H new ATOM 0 HD2 PHE A 11 10.641 -4.598 5.621 1.00 52.11 H new ATOM 0 HE1 PHE A 11 15.452 -5.332 6.340 1.00 75.22 H new ATOM 0 HE2 PHE A 11 11.698 -3.850 7.710 1.00 53.34 H new ATOM 0 HZ PHE A 11 14.106 -4.214 8.070 1.00 22.22 H new ATOM 188 N ARG A 12 10.052 -4.892 1.065 1.00 1.31 N ATOM 189 CA ARG A 12 9.142 -5.215 -0.028 1.00 43.21 C ATOM 190 C ARG A 12 8.082 -4.130 -0.191 1.00 21.34 C ATOM 191 O ARG A 12 7.928 -3.264 0.671 1.00 14.23 O ATOM 192 CB ARG A 12 8.469 -6.566 0.223 1.00 70.11 C ATOM 193 CG ARG A 12 8.077 -6.791 1.674 1.00 21.43 C ATOM 194 CD ARG A 12 6.981 -7.837 1.799 1.00 65.34 C ATOM 195 NE ARG A 12 5.655 -7.229 1.894 1.00 42.33 N ATOM 196 CZ ARG A 12 4.571 -7.889 2.285 1.00 40.54 C ATOM 197 NH1 ARG A 12 4.654 -9.171 2.616 1.00 25.21 N ATOM 198 NH2 ARG A 12 3.399 -7.268 2.345 1.00 52.11 N ATOM 0 H ARG A 12 9.660 -4.269 1.771 1.00 1.31 H new ATOM 0 HA ARG A 12 9.724 -5.272 -0.948 1.00 43.21 H new ATOM 0 HB2 ARG A 12 7.578 -6.640 -0.401 1.00 70.11 H new ATOM 0 HB3 ARG A 12 9.144 -7.362 -0.090 1.00 70.11 H new ATOM 0 HG2 ARG A 12 8.951 -7.108 2.243 1.00 21.43 H new ATOM 0 HG3 ARG A 12 7.737 -5.852 2.110 1.00 21.43 H new ATOM 0 HD2 ARG A 12 7.014 -8.502 0.936 1.00 65.34 H new ATOM 0 HD3 ARG A 12 7.163 -8.450 2.682 1.00 65.34 H new ATOM 0 HE ARG A 12 5.557 -6.244 1.647 1.00 42.33 H new ATOM 0 HH11 ARG A 12 5.552 -9.652 2.571 1.00 25.21 H new ATOM 0 HH12 ARG A 12 3.820 -9.675 2.916 1.00 25.21 H new ATOM 0 HH21 ARG A 12 3.330 -6.283 2.091 1.00 52.11 H new ATOM 0 HH22 ARG A 12 2.567 -7.776 2.645 1.00 52.11 H new ATOM 212 N ALA A 13 7.357 -4.181 -1.302 1.00 40.33 N ATOM 213 CA ALA A 13 6.310 -3.203 -1.579 1.00 4.22 C ATOM 214 C ALA A 13 5.211 -3.264 -0.524 1.00 72.03 C ATOM 215 O ALA A 13 4.649 -4.328 -0.259 1.00 54.11 O ATOM 216 CB ALA A 13 5.727 -3.430 -2.965 1.00 14.31 C ATOM 0 H ALA A 13 7.474 -4.889 -2.027 1.00 40.33 H new ATOM 0 HA ALA A 13 6.757 -2.209 -1.545 1.00 4.22 H new ATOM 0 HB1 ALA A 13 4.947 -2.693 -3.157 1.00 14.31 H new ATOM 0 HB2 ALA A 13 6.514 -3.328 -3.712 1.00 14.31 H new ATOM 0 HB3 ALA A 13 5.301 -4.432 -3.021 1.00 14.31 H new ATOM 222 N TYR A 14 4.908 -2.118 0.075 1.00 63.05 N ATOM 223 CA TYR A 14 3.877 -2.043 1.103 1.00 61.44 C ATOM 224 C TYR A 14 2.610 -1.388 0.557 1.00 4.13 C ATOM 225 O TYR A 14 2.520 -0.164 0.464 1.00 2.14 O ATOM 226 CB TYR A 14 4.388 -1.258 2.312 1.00 60.43 C ATOM 227 CG TYR A 14 3.656 -1.579 3.597 1.00 30.45 C ATOM 228 CD1 TYR A 14 2.321 -1.235 3.761 1.00 30.10 C ATOM 229 CD2 TYR A 14 4.302 -2.224 4.644 1.00 62.34 C ATOM 230 CE1 TYR A 14 1.647 -1.525 4.933 1.00 54.40 C ATOM 231 CE2 TYR A 14 3.637 -2.518 5.819 1.00 61.01 C ATOM 232 CZ TYR A 14 2.310 -2.167 5.959 1.00 40.42 C ATOM 233 OH TYR A 14 1.645 -2.459 7.127 1.00 71.41 O ATOM 0 H TYR A 14 5.361 -1.228 -0.134 1.00 63.05 H new ATOM 0 HA TYR A 14 3.635 -3.059 1.414 1.00 61.44 H new ATOM 0 HB2 TYR A 14 5.450 -1.465 2.447 1.00 60.43 H new ATOM 0 HB3 TYR A 14 4.295 -0.191 2.108 1.00 60.43 H new ATOM 0 HD1 TYR A 14 1.800 -0.732 2.960 1.00 30.10 H new ATOM 0 HD2 TYR A 14 5.341 -2.500 4.538 1.00 62.34 H new ATOM 0 HE1 TYR A 14 0.608 -1.251 5.045 1.00 54.40 H new ATOM 0 HE2 TYR A 14 4.153 -3.020 6.624 1.00 61.01 H new ATOM 0 HH TYR A 14 2.255 -2.912 7.746 1.00 71.41 H new ATOM 243 N CYS A 15 1.633 -2.214 0.198 1.00 71.23 N ATOM 244 CA CYS A 15 0.371 -1.719 -0.337 1.00 53.42 C ATOM 245 C CYS A 15 -0.729 -1.779 0.719 1.00 40.12 C ATOM 246 O CYS A 15 -0.644 -2.546 1.677 1.00 11.30 O ATOM 247 CB CYS A 15 -0.040 -2.532 -1.566 1.00 23.10 C ATOM 248 SG CYS A 15 1.207 -2.554 -2.894 1.00 51.41 S ATOM 0 H CYS A 15 1.692 -3.230 0.268 1.00 71.23 H new ATOM 0 HA CYS A 15 0.512 -0.678 -0.629 1.00 53.42 H new ATOM 0 HB2 CYS A 15 -0.245 -3.557 -1.258 1.00 23.10 H new ATOM 0 HB3 CYS A 15 -0.970 -2.126 -1.963 1.00 23.10 H new ATOM 253 N TYR A 16 -1.762 -0.964 0.534 1.00 61.35 N ATOM 254 CA TYR A 16 -2.880 -0.924 1.471 1.00 52.23 C ATOM 255 C TYR A 16 -4.159 -0.468 0.775 1.00 34.31 C ATOM 256 O TYR A 16 -4.141 -0.098 -0.399 1.00 50.31 O ATOM 257 CB TYR A 16 -2.560 0.012 2.637 1.00 35.34 C ATOM 258 CG TYR A 16 -2.105 1.388 2.204 1.00 23.13 C ATOM 259 CD1 TYR A 16 -0.760 1.661 1.987 1.00 44.21 C ATOM 260 CD2 TYR A 16 -3.021 2.415 2.011 1.00 74.12 C ATOM 261 CE1 TYR A 16 -0.340 2.917 1.591 1.00 50.54 C ATOM 262 CE2 TYR A 16 -2.610 3.673 1.612 1.00 0.31 C ATOM 263 CZ TYR A 16 -1.268 3.918 1.404 1.00 63.32 C ATOM 264 OH TYR A 16 -0.855 5.170 1.011 1.00 62.24 O ATOM 0 H TYR A 16 -1.849 -0.323 -0.255 1.00 61.35 H new ATOM 0 HA TYR A 16 -3.037 -1.932 1.854 1.00 52.23 H new ATOM 0 HB2 TYR A 16 -3.446 0.112 3.264 1.00 35.34 H new ATOM 0 HB3 TYR A 16 -1.783 -0.441 3.253 1.00 35.34 H new ATOM 0 HD1 TYR A 16 -0.030 0.878 2.130 1.00 44.21 H new ATOM 0 HD2 TYR A 16 -4.072 2.227 2.176 1.00 74.12 H new ATOM 0 HE1 TYR A 16 0.710 3.113 1.429 1.00 50.54 H new ATOM 0 HE2 TYR A 16 -3.335 4.460 1.464 1.00 0.31 H new ATOM 0 HH TYR A 16 -0.042 5.091 0.470 1.00 62.24 H new ATOM 274 N MET A 17 -5.265 -0.497 1.508 1.00 73.14 N ATOM 275 CA MET A 17 -6.554 -0.085 0.962 1.00 40.23 C ATOM 276 C MET A 17 -6.974 1.269 1.524 1.00 63.01 C ATOM 277 O MET A 17 -7.567 1.350 2.599 1.00 21.30 O ATOM 278 CB MET A 17 -7.623 -1.134 1.276 1.00 33.42 C ATOM 279 CG MET A 17 -7.693 -2.255 0.253 1.00 0.00 C ATOM 280 SD MET A 17 -8.400 -1.721 -1.318 1.00 15.42 S ATOM 281 CE MET A 17 -9.980 -2.562 -1.281 1.00 53.31 C ATOM 0 H MET A 17 -5.296 -0.801 2.481 1.00 73.14 H new ATOM 0 HA MET A 17 -6.451 0.006 -0.119 1.00 40.23 H new ATOM 0 HB2 MET A 17 -7.423 -1.562 2.258 1.00 33.42 H new ATOM 0 HB3 MET A 17 -8.595 -0.644 1.333 1.00 33.42 H new ATOM 0 HG2 MET A 17 -6.691 -2.647 0.081 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.290 -3.073 0.656 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.537 -2.330 -2.189 1.00 53.31 H new ATOM 0 HE2 MET A 17 -9.818 -3.638 -1.219 1.00 53.31 H new ATOM 0 HE3 MET A 17 -10.548 -2.230 -0.412 1.00 53.31 H new ATOM 291 N ASP A 18 -6.663 2.331 0.788 1.00 3.11 N ATOM 292 CA ASP A 18 -7.010 3.683 1.213 1.00 73.44 C ATOM 293 C ASP A 18 -8.502 3.943 1.036 1.00 74.04 C ATOM 294 O ASP A 18 -8.907 4.735 0.185 1.00 41.41 O ATOM 295 CB ASP A 18 -6.202 4.713 0.419 1.00 50.32 C ATOM 296 CG ASP A 18 -6.564 6.137 0.785 1.00 73.03 C ATOM 297 OD1 ASP A 18 -6.905 6.381 1.960 1.00 54.32 O ATOM 298 OD2 ASP A 18 -6.505 7.012 -0.106 1.00 52.40 O ATOM 0 H ASP A 18 -6.172 2.282 -0.105 1.00 3.11 H new ATOM 0 HA ASP A 18 -6.767 3.778 2.271 1.00 73.44 H new ATOM 0 HB2 ASP A 18 -5.139 4.554 0.599 1.00 50.32 H new ATOM 0 HB3 ASP A 18 -6.371 4.560 -0.647 1.00 50.32 H new