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= 0.719 (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 -9.330 3.333 1.893 1.00 43.23 N ATOM 2 CA GLY A 1 -10.764 3.208 1.715 1.00 32.20 C ATOM 3 C GLY A 1 -11.128 2.315 0.545 1.00 5.44 C ATOM 4 O GLY A 1 -10.832 1.120 0.553 1.00 53.31 O ATOM 0 H2 GLY A 1 -8.995 2.595 2.545 1.00 43.23 H new ATOM 0 HA2 GLY A 1 -11.206 2.806 2.626 1.00 32.20 H new ATOM 0 HA3 GLY A 1 -11.195 4.197 1.561 1.00 32.20 H new ATOM 8 N ARG A 2 -11.774 2.893 -0.461 1.00 62.32 N ATOM 9 CA ARG A 2 -12.180 2.141 -1.642 1.00 74.53 C ATOM 10 C ARG A 2 -11.157 2.291 -2.762 1.00 63.21 C ATOM 11 O ARG A 2 -11.509 2.594 -3.903 1.00 72.24 O ATOM 12 CB ARG A 2 -13.555 2.612 -2.124 1.00 20.23 C ATOM 13 CG ARG A 2 -14.715 1.976 -1.376 1.00 32.42 C ATOM 14 CD ARG A 2 -15.252 0.759 -2.110 1.00 53.34 C ATOM 15 NE ARG A 2 -14.390 -0.408 -1.939 1.00 52.21 N ATOM 16 CZ ARG A 2 -14.540 -1.538 -2.622 1.00 23.44 C ATOM 17 NH1 ARG A 2 -15.514 -1.653 -3.515 1.00 34.22 N ATOM 18 NH2 ARG A 2 -13.716 -2.556 -2.410 1.00 20.23 N ATOM 0 H ARG A 2 -12.028 3.881 -0.482 1.00 62.32 H new ATOM 0 HA ARG A 2 -12.239 1.088 -1.368 1.00 74.53 H new ATOM 0 HB2 ARG A 2 -13.616 3.695 -2.018 1.00 20.23 H new ATOM 0 HB3 ARG A 2 -13.654 2.390 -3.187 1.00 20.23 H new ATOM 0 HG2 ARG A 2 -14.389 1.685 -0.377 1.00 32.42 H new ATOM 0 HG3 ARG A 2 -15.513 2.708 -1.251 1.00 32.42 H new ATOM 0 HD2 ARG A 2 -16.252 0.527 -1.744 1.00 53.34 H new ATOM 0 HD3 ARG A 2 -15.346 0.988 -3.172 1.00 53.34 H new ATOM 0 HE ARG A 2 -13.632 -0.352 -1.259 1.00 52.21 H new ATOM 0 HH11 ARG A 2 -16.150 -0.873 -3.679 1.00 34.22 H new ATOM 0 HH12 ARG A 2 -15.627 -2.522 -4.038 1.00 34.22 H new ATOM 0 HH21 ARG A 2 -12.967 -2.471 -1.723 1.00 20.23 H new ATOM 0 HH22 ARG A 2 -13.831 -3.423 -2.934 1.00 20.23 H new ATOM 32 N TYR A 3 -9.889 2.078 -2.431 1.00 22.02 N ATOM 33 CA TYR A 3 -8.813 2.193 -3.408 1.00 34.14 C ATOM 34 C TYR A 3 -7.557 1.475 -2.922 1.00 10.10 C ATOM 35 O TYR A 3 -7.296 1.402 -1.722 1.00 0.15 O ATOM 36 CB TYR A 3 -8.498 3.664 -3.681 1.00 72.14 C ATOM 37 CG TYR A 3 -7.287 3.873 -4.560 1.00 12.42 C ATOM 38 CD1 TYR A 3 -7.239 3.345 -5.846 1.00 24.31 C ATOM 39 CD2 TYR A 3 -6.189 4.592 -4.106 1.00 62.42 C ATOM 40 CE1 TYR A 3 -6.132 3.532 -6.652 1.00 41.24 C ATOM 41 CE2 TYR A 3 -5.079 4.785 -4.906 1.00 34.34 C ATOM 42 CZ TYR A 3 -5.057 4.253 -6.178 1.00 42.42 C ATOM 43 OH TYR A 3 -3.952 4.441 -6.977 1.00 54.54 O ATOM 0 H TYR A 3 -9.580 1.824 -1.492 1.00 22.02 H new ATOM 0 HA TYR A 3 -9.145 1.722 -4.333 1.00 34.14 H new ATOM 0 HB2 TYR A 3 -9.363 4.130 -4.153 1.00 72.14 H new ATOM 0 HB3 TYR A 3 -8.339 4.175 -2.731 1.00 72.14 H new ATOM 0 HD1 TYR A 3 -8.080 2.780 -6.220 1.00 24.31 H new ATOM 0 HD2 TYR A 3 -6.203 5.008 -3.109 1.00 62.42 H new ATOM 0 HE1 TYR A 3 -6.109 3.115 -7.648 1.00 41.24 H new ATOM 0 HE2 TYR A 3 -4.235 5.349 -4.538 1.00 34.34 H new ATOM 0 HH TYR A 3 -3.285 4.971 -6.493 1.00 54.54 H new ATOM 53 N ARG A 4 -6.783 0.947 -3.865 1.00 53.12 N ATOM 54 CA ARG A 4 -5.555 0.235 -3.536 1.00 32.42 C ATOM 55 C ARG A 4 -4.333 1.121 -3.764 1.00 51.04 C ATOM 56 O ARG A 4 -4.131 1.644 -4.860 1.00 74.14 O ATOM 57 CB ARG A 4 -5.438 -1.039 -4.375 1.00 62.23 C ATOM 58 CG ARG A 4 -4.454 -2.051 -3.813 1.00 11.44 C ATOM 59 CD ARG A 4 -5.002 -2.729 -2.566 1.00 53.01 C ATOM 60 NE ARG A 4 -4.576 -4.123 -2.470 1.00 31.41 N ATOM 61 CZ ARG A 4 -5.043 -5.090 -3.252 1.00 34.42 C ATOM 62 NH1 ARG A 4 -5.945 -4.816 -4.184 1.00 72.33 N ATOM 63 NH2 ARG A 4 -4.607 -6.333 -3.104 1.00 22.03 N ATOM 0 H ARG A 4 -6.985 0.999 -4.863 1.00 53.12 H new ATOM 0 HA ARG A 4 -5.594 -0.035 -2.481 1.00 32.42 H new ATOM 0 HB2 ARG A 4 -6.421 -1.505 -4.452 1.00 62.23 H new ATOM 0 HB3 ARG A 4 -5.132 -0.771 -5.386 1.00 62.23 H new ATOM 0 HG2 ARG A 4 -4.232 -2.803 -4.570 1.00 11.44 H new ATOM 0 HG3 ARG A 4 -3.514 -1.553 -3.574 1.00 11.44 H new ATOM 0 HD2 ARG A 4 -4.668 -2.186 -1.682 1.00 53.01 H new ATOM 0 HD3 ARG A 4 -6.091 -2.682 -2.577 1.00 53.01 H new ATOM 0 HE ARG A 4 -3.882 -4.367 -1.764 1.00 31.41 H new ATOM 0 HH11 ARG A 4 -6.282 -3.861 -4.302 1.00 72.33 H new ATOM 0 HH12 ARG A 4 -6.302 -5.561 -4.783 1.00 72.33 H new ATOM 0 HH21 ARG A 4 -3.912 -6.548 -2.389 1.00 22.03 H new ATOM 0 HH22 ARG A 4 -4.966 -7.075 -3.705 1.00 22.03 H new ATOM 77 N ARG A 5 -3.524 1.285 -2.722 1.00 72.11 N ATOM 78 CA ARG A 5 -2.326 2.108 -2.809 1.00 74.01 C ATOM 79 C ARG A 5 -1.072 1.269 -2.587 1.00 41.22 C ATOM 80 O ARG A 5 -1.124 0.209 -1.963 1.00 12.30 O ATOM 81 CB ARG A 5 -2.383 3.240 -1.781 1.00 23.43 C ATOM 82 CG ARG A 5 -3.749 3.897 -1.672 1.00 1.31 C ATOM 83 CD ARG A 5 -3.630 5.401 -1.487 1.00 42.43 C ATOM 84 NE ARG A 5 -2.913 6.035 -2.592 1.00 4.40 N ATOM 85 CZ ARG A 5 -2.872 7.348 -2.784 1.00 72.21 C ATOM 86 NH1 ARG A 5 -3.503 8.163 -1.949 1.00 32.30 N ATOM 87 NH2 ARG A 5 -2.197 7.848 -3.812 1.00 50.03 N ATOM 0 H ARG A 5 -3.677 0.858 -1.808 1.00 72.11 H new ATOM 0 HA ARG A 5 -2.283 2.537 -3.810 1.00 74.01 H new ATOM 0 HB2 ARG A 5 -2.100 2.847 -0.805 1.00 23.43 H new ATOM 0 HB3 ARG A 5 -1.645 3.997 -2.046 1.00 23.43 H new ATOM 0 HG2 ARG A 5 -4.329 3.685 -2.570 1.00 1.31 H new ATOM 0 HG3 ARG A 5 -4.294 3.468 -0.831 1.00 1.31 H new ATOM 0 HD2 ARG A 5 -4.626 5.836 -1.405 1.00 42.43 H new ATOM 0 HD3 ARG A 5 -3.112 5.611 -0.551 1.00 42.43 H new ATOM 0 HE ARG A 5 -2.417 5.436 -3.252 1.00 4.40 H new ATOM 0 HH11 ARG A 5 -4.021 7.781 -1.158 1.00 32.30 H new ATOM 0 HH12 ARG A 5 -3.470 9.171 -2.098 1.00 32.30 H new ATOM 0 HH21 ARG A 5 -1.710 7.223 -4.455 1.00 50.03 H new ATOM 0 HH22 ARG A 5 -2.166 8.857 -3.959 1.00 50.03 H new ATOM 101 N CYS A 6 0.055 1.749 -3.106 1.00 43.22 N ATOM 102 CA CYS A 6 1.322 1.041 -2.966 1.00 40.23 C ATOM 103 C CYS A 6 2.463 2.019 -2.701 1.00 31.22 C ATOM 104 O CYS A 6 2.763 2.879 -3.530 1.00 33.22 O ATOM 105 CB CYS A 6 1.617 0.228 -4.226 1.00 55.54 C ATOM 106 SG CYS A 6 0.669 -1.323 -4.350 1.00 42.33 S ATOM 0 H CYS A 6 0.116 2.624 -3.626 1.00 43.22 H new ATOM 0 HA CYS A 6 1.240 0.364 -2.116 1.00 40.23 H new ATOM 0 HB2 CYS A 6 1.403 0.843 -5.100 1.00 55.54 H new ATOM 0 HB3 CYS A 6 2.681 -0.006 -4.253 1.00 55.54 H new ATOM 111 N ILE A 7 3.095 1.880 -1.540 1.00 0.15 N ATOM 112 CA ILE A 7 4.204 2.749 -1.166 1.00 34.41 C ATOM 113 C ILE A 7 5.514 1.973 -1.102 1.00 4.31 C ATOM 114 O ILE A 7 5.537 0.762 -0.873 1.00 32.53 O ATOM 115 CB ILE A 7 3.954 3.427 0.195 1.00 41.14 C ATOM 116 CG1 ILE A 7 3.638 2.376 1.262 1.00 55.32 C ATOM 117 CG2 ILE A 7 2.819 4.435 0.083 1.00 24.12 C ATOM 118 CD1 ILE A 7 3.900 2.852 2.674 1.00 52.54 C ATOM 0 H ILE A 7 2.858 1.174 -0.843 1.00 0.15 H new ATOM 0 HA ILE A 7 4.277 3.516 -1.937 1.00 34.41 H new ATOM 0 HB ILE A 7 4.858 3.958 0.492 1.00 41.14 H new ATOM 0 HG12 ILE A 7 2.592 2.083 1.174 1.00 55.32 H new ATOM 0 HG13 ILE A 7 4.235 1.485 1.071 1.00 55.32 H new ATOM 0 HG21 ILE A 7 2.654 4.906 1.052 1.00 24.12 H new ATOM 0 HG22 ILE A 7 3.080 5.197 -0.651 1.00 24.12 H new ATOM 0 HG23 ILE A 7 1.909 3.925 -0.232 1.00 24.12 H new ATOM 0 HD11 ILE A 7 3.654 2.057 3.378 1.00 52.54 H new ATOM 0 HD12 ILE A 7 4.952 3.117 2.779 1.00 52.54 H new ATOM 0 HD13 ILE A 7 3.283 3.726 2.884 1.00 52.54 H new ATOM 130 N PRO A 8 6.634 2.683 -1.303 1.00 41.33 N ATOM 131 CA PRO A 8 7.970 2.080 -1.269 1.00 44.41 C ATOM 132 C PRO A 8 8.378 1.652 0.137 1.00 13.15 C ATOM 133 O PRO A 8 8.351 2.451 1.072 1.00 63.04 O ATOM 134 CB PRO A 8 8.880 3.206 -1.771 1.00 45.41 C ATOM 135 CG PRO A 8 8.143 4.459 -1.447 1.00 74.41 C ATOM 136 CD PRO A 8 6.683 4.129 -1.579 1.00 43.11 C ATOM 0 HA PRO A 8 8.022 1.171 -1.869 1.00 44.41 H new ATOM 0 HB2 PRO A 8 9.852 3.179 -1.278 1.00 45.41 H new ATOM 0 HB3 PRO A 8 9.063 3.120 -2.842 1.00 45.41 H new ATOM 0 HG2 PRO A 8 8.376 4.799 -0.438 1.00 74.41 H new ATOM 0 HG3 PRO A 8 8.424 5.263 -2.127 1.00 74.41 H new ATOM 0 HD2 PRO A 8 6.078 4.694 -0.870 1.00 43.11 H new ATOM 0 HD3 PRO A 8 6.307 4.361 -2.575 1.00 43.11 H new ATOM 144 N GLY A 9 8.759 0.386 0.277 1.00 63.25 N ATOM 145 CA GLY A 9 9.168 -0.126 1.572 1.00 63.21 C ATOM 146 C GLY A 9 10.668 -0.318 1.672 1.00 4.34 C ATOM 147 O GLY A 9 11.417 0.135 0.808 1.00 20.24 O ATOM 0 H GLY A 9 8.792 -0.294 -0.483 1.00 63.25 H new ATOM 0 HA2 GLY A 9 8.840 0.562 2.351 1.00 63.21 H new ATOM 0 HA3 GLY A 9 8.670 -1.078 1.757 1.00 63.21 H new ATOM 151 N MET A 10 11.106 -0.993 2.730 1.00 2.14 N ATOM 152 CA MET A 10 12.528 -1.244 2.939 1.00 61.53 C ATOM 153 C MET A 10 12.886 -2.680 2.569 1.00 12.20 C ATOM 154 O MET A 10 14.031 -2.975 2.226 1.00 0.12 O ATOM 155 CB MET A 10 12.907 -0.972 4.396 1.00 41.32 C ATOM 156 CG MET A 10 14.338 -0.494 4.573 1.00 72.44 C ATOM 157 SD MET A 10 14.437 1.128 5.356 1.00 43.42 S ATOM 158 CE MET A 10 16.213 1.359 5.432 1.00 63.34 C ATOM 0 H MET A 10 10.498 -1.375 3.455 1.00 2.14 H new ATOM 0 HA MET A 10 13.089 -0.569 2.293 1.00 61.53 H new ATOM 0 HB2 MET A 10 12.229 -0.223 4.805 1.00 41.32 H new ATOM 0 HB3 MET A 10 12.763 -1.883 4.976 1.00 41.32 H new ATOM 0 HG2 MET A 10 14.887 -1.218 5.175 1.00 72.44 H new ATOM 0 HG3 MET A 10 14.827 -0.454 3.599 1.00 72.44 H new ATOM 0 HE1 MET A 10 16.435 2.321 5.893 1.00 63.34 H new ATOM 0 HE2 MET A 10 16.659 0.561 6.025 1.00 63.34 H new ATOM 0 HE3 MET A 10 16.626 1.336 4.424 1.00 63.34 H new ATOM 168 N PHE A 11 11.901 -3.570 2.640 1.00 33.33 N ATOM 169 CA PHE A 11 12.114 -4.975 2.313 1.00 63.52 C ATOM 170 C PHE A 11 11.272 -5.384 1.109 1.00 12.43 C ATOM 171 O PHE A 11 11.729 -6.137 0.247 1.00 54.11 O ATOM 172 CB PHE A 11 11.770 -5.856 3.515 1.00 14.23 C ATOM 173 CG PHE A 11 12.411 -5.404 4.795 1.00 43.02 C ATOM 174 CD1 PHE A 11 13.770 -5.139 4.849 1.00 10.50 C ATOM 175 CD2 PHE A 11 11.655 -5.243 5.945 1.00 0.12 C ATOM 176 CE1 PHE A 11 14.363 -4.721 6.024 1.00 23.34 C ATOM 177 CE2 PHE A 11 12.243 -4.826 7.125 1.00 74.45 C ATOM 178 CZ PHE A 11 13.598 -4.565 7.165 1.00 52.31 C ATOM 0 H PHE A 11 10.947 -3.343 2.921 1.00 33.33 H new ATOM 0 HA PHE A 11 13.166 -5.111 2.062 1.00 63.52 H new ATOM 0 HB2 PHE A 11 10.688 -5.871 3.646 1.00 14.23 H new ATOM 0 HB3 PHE A 11 12.080 -6.880 3.305 1.00 14.23 H new ATOM 0 HD1 PHE A 11 14.373 -5.261 3.961 1.00 10.50 H new ATOM 0 HD2 PHE A 11 10.594 -5.446 5.919 1.00 0.12 H new ATOM 0 HE1 PHE A 11 15.423 -4.516 6.052 1.00 23.34 H new ATOM 0 HE2 PHE A 11 11.643 -4.705 8.015 1.00 74.45 H new ATOM 0 HZ PHE A 11 14.059 -4.240 8.086 1.00 52.31 H new ATOM 188 N ARG A 12 10.041 -4.888 1.056 1.00 3.44 N ATOM 189 CA ARG A 12 9.135 -5.205 -0.039 1.00 54.32 C ATOM 190 C ARG A 12 8.075 -4.118 -0.201 1.00 43.13 C ATOM 191 O ARG A 12 7.916 -3.259 0.667 1.00 52.41 O ATOM 192 CB ARG A 12 8.462 -6.558 0.199 1.00 62.44 C ATOM 193 CG ARG A 12 8.066 -6.792 1.648 1.00 2.24 C ATOM 194 CD ARG A 12 7.133 -7.985 1.783 1.00 51.11 C ATOM 195 NE ARG A 12 7.863 -9.227 2.025 1.00 74.42 N ATOM 196 CZ ARG A 12 7.306 -10.320 2.531 1.00 45.51 C ATOM 197 NH1 ARG A 12 6.018 -10.327 2.847 1.00 61.25 N ATOM 198 NH2 ARG A 12 8.035 -11.413 2.721 1.00 13.03 N ATOM 0 H ARG A 12 9.648 -4.264 1.760 1.00 3.44 H new ATOM 0 HA ARG A 12 9.721 -5.257 -0.957 1.00 54.32 H new ATOM 0 HB2 ARG A 12 7.573 -6.628 -0.428 1.00 62.44 H new ATOM 0 HB3 ARG A 12 9.139 -7.352 -0.117 1.00 62.44 H new ATOM 0 HG2 ARG A 12 8.960 -6.958 2.249 1.00 2.24 H new ATOM 0 HG3 ARG A 12 7.578 -5.900 2.042 1.00 2.24 H new ATOM 0 HD2 ARG A 12 6.436 -7.809 2.602 1.00 51.11 H new ATOM 0 HD3 ARG A 12 6.539 -8.085 0.875 1.00 51.11 H new ATOM 0 HE ARG A 12 8.856 -9.256 1.792 1.00 74.42 H new ATOM 0 HH11 ARG A 12 5.453 -9.491 2.701 1.00 61.25 H new ATOM 0 HH12 ARG A 12 5.593 -11.169 3.236 1.00 61.25 H new ATOM 0 HH21 ARG A 12 9.026 -11.414 2.478 1.00 13.03 H new ATOM 0 HH22 ARG A 12 7.605 -12.252 3.110 1.00 13.03 H new ATOM 212 N ALA A 13 7.352 -4.164 -1.316 1.00 24.14 N ATOM 213 CA ALA A 13 6.307 -3.186 -1.588 1.00 50.23 C ATOM 214 C ALA A 13 5.204 -3.253 -0.538 1.00 33.11 C ATOM 215 O ALA A 13 4.633 -4.315 -0.290 1.00 31.12 O ATOM 216 CB ALA A 13 5.727 -3.406 -2.978 1.00 12.25 C ATOM 0 H ALA A 13 7.471 -4.868 -2.044 1.00 24.14 H new ATOM 0 HA ALA A 13 6.754 -2.193 -1.544 1.00 50.23 H new ATOM 0 HB1 ALA A 13 4.947 -2.668 -3.168 1.00 12.25 H new ATOM 0 HB2 ALA A 13 6.516 -3.300 -3.722 1.00 12.25 H new ATOM 0 HB3 ALA A 13 5.302 -4.408 -3.040 1.00 12.25 H new ATOM 222 N TYR A 14 4.911 -2.113 0.078 1.00 63.30 N ATOM 223 CA TYR A 14 3.879 -2.043 1.106 1.00 35.40 C ATOM 224 C TYR A 14 2.613 -1.388 0.562 1.00 42.41 C ATOM 225 O TYR A 14 2.522 -0.163 0.473 1.00 64.51 O ATOM 226 CB TYR A 14 4.390 -1.262 2.318 1.00 41.14 C ATOM 227 CG TYR A 14 3.654 -1.583 3.599 1.00 51.13 C ATOM 228 CD1 TYR A 14 2.324 -1.217 3.770 1.00 1.14 C ATOM 229 CD2 TYR A 14 4.287 -2.255 4.638 1.00 74.45 C ATOM 230 CE1 TYR A 14 1.648 -1.509 4.940 1.00 13.32 C ATOM 231 CE2 TYR A 14 3.618 -2.553 5.809 1.00 0.04 C ATOM 232 CZ TYR A 14 2.299 -2.177 5.956 1.00 74.53 C ATOM 233 OH TYR A 14 1.629 -2.469 7.120 1.00 11.50 O ATOM 0 H TYR A 14 5.373 -1.225 -0.117 1.00 63.30 H new ATOM 0 HA TYR A 14 3.637 -3.061 1.413 1.00 35.40 H new ATOM 0 HB2 TYR A 14 5.450 -1.474 2.455 1.00 41.14 H new ATOM 0 HB3 TYR A 14 4.301 -0.195 2.116 1.00 41.14 H new ATOM 0 HD1 TYR A 14 1.810 -0.696 2.976 1.00 1.14 H new ATOM 0 HD2 TYR A 14 5.320 -2.549 4.528 1.00 74.45 H new ATOM 0 HE1 TYR A 14 0.615 -1.216 5.058 1.00 13.32 H new ATOM 0 HE2 TYR A 14 4.125 -3.078 6.605 1.00 0.04 H new ATOM 0 HH TYR A 14 2.229 -2.943 7.733 1.00 11.50 H new ATOM 243 N CYS A 15 1.637 -2.215 0.198 1.00 30.42 N ATOM 244 CA CYS A 15 0.375 -1.719 -0.336 1.00 41.42 C ATOM 245 C CYS A 15 -0.725 -1.777 0.720 1.00 2.14 C ATOM 246 O CYS A 15 -0.637 -2.543 1.680 1.00 22.14 O ATOM 247 CB CYS A 15 -0.038 -2.534 -1.564 1.00 51.43 C ATOM 248 SG CYS A 15 1.208 -2.560 -2.893 1.00 61.05 S ATOM 0 H CYS A 15 1.697 -3.231 0.264 1.00 30.42 H new ATOM 0 HA CYS A 15 0.517 -0.679 -0.629 1.00 41.42 H new ATOM 0 HB2 CYS A 15 -0.245 -3.558 -1.254 1.00 51.43 H new ATOM 0 HB3 CYS A 15 -0.968 -2.127 -1.961 1.00 51.43 H new ATOM 253 N TYR A 16 -1.757 -0.963 0.535 1.00 42.12 N ATOM 254 CA TYR A 16 -2.872 -0.919 1.472 1.00 23.33 C ATOM 255 C TYR A 16 -4.152 -0.465 0.778 1.00 1.34 C ATOM 256 O TYR A 16 -4.137 -0.098 -0.397 1.00 24.14 O ATOM 257 CB TYR A 16 -2.552 0.019 2.638 1.00 11.34 C ATOM 258 CG TYR A 16 -2.100 1.394 2.199 1.00 41.11 C ATOM 259 CD1 TYR A 16 -0.755 1.670 1.982 1.00 22.11 C ATOM 260 CD2 TYR A 16 -3.020 2.418 2.003 1.00 32.34 C ATOM 261 CE1 TYR A 16 -0.340 2.925 1.583 1.00 45.31 C ATOM 262 CE2 TYR A 16 -2.612 3.676 1.602 1.00 64.22 C ATOM 263 CZ TYR A 16 -1.272 3.924 1.394 1.00 53.22 C ATOM 264 OH TYR A 16 -0.861 5.177 0.995 1.00 13.54 O ATOM 0 H TYR A 16 -1.845 -0.324 -0.256 1.00 42.12 H new ATOM 0 HA TYR A 16 -3.027 -1.927 1.857 1.00 23.33 H new ATOM 0 HB2 TYR A 16 -3.437 0.119 3.267 1.00 11.34 H new ATOM 0 HB3 TYR A 16 -1.773 -0.432 3.253 1.00 11.34 H new ATOM 0 HD1 TYR A 16 -0.023 0.890 2.128 1.00 22.11 H new ATOM 0 HD2 TYR A 16 -4.070 2.227 2.167 1.00 32.34 H new ATOM 0 HE1 TYR A 16 0.709 3.123 1.420 1.00 45.31 H new ATOM 0 HE2 TYR A 16 -3.339 4.461 1.452 1.00 64.22 H new ATOM 0 HH TYR A 16 -0.049 5.098 0.453 1.00 13.54 H new ATOM 274 N MET A 17 -5.259 -0.494 1.512 1.00 24.31 N ATOM 275 CA MET A 17 -6.548 -0.082 0.968 1.00 3.53 C ATOM 276 C MET A 17 -6.967 1.274 1.525 1.00 45.40 C ATOM 277 O MET A 17 -7.557 1.358 2.602 1.00 1.34 O ATOM 278 CB MET A 17 -7.617 -1.130 1.286 1.00 11.25 C ATOM 279 CG MET A 17 -7.691 -2.254 0.264 1.00 33.11 C ATOM 280 SD MET A 17 -9.059 -3.385 0.574 1.00 24.14 S ATOM 281 CE MET A 17 -10.323 -2.688 -0.487 1.00 64.32 C ATOM 0 H MET A 17 -5.290 -0.798 2.485 1.00 24.31 H new ATOM 0 HA MET A 17 -6.446 0.007 -0.114 1.00 3.53 H new ATOM 0 HB2 MET A 17 -7.415 -1.556 2.269 1.00 11.25 H new ATOM 0 HB3 MET A 17 -8.589 -0.639 1.345 1.00 11.25 H new ATOM 0 HG2 MET A 17 -7.797 -1.827 -0.733 1.00 33.11 H new ATOM 0 HG3 MET A 17 -6.754 -2.811 0.274 1.00 33.11 H new ATOM 0 HE1 MET A 17 -11.234 -3.280 -0.405 1.00 64.32 H new ATOM 0 HE2 MET A 17 -10.529 -1.662 -0.182 1.00 64.32 H new ATOM 0 HE3 MET A 17 -9.976 -2.697 -1.520 1.00 64.32 H new ATOM 291 N ASP A 18 -6.658 2.333 0.785 1.00 70.14 N ATOM 292 CA ASP A 18 -7.003 3.686 1.206 1.00 70.22 C ATOM 293 C ASP A 18 -8.496 3.945 1.032 1.00 1.11 C ATOM 294 O ASP A 18 -8.906 4.730 0.176 1.00 12.42 O ATOM 295 CB ASP A 18 -6.198 4.712 0.405 1.00 2.11 C ATOM 296 CG ASP A 18 -6.561 6.140 0.765 1.00 63.11 C ATOM 297 OD1 ASP A 18 -6.669 6.439 1.974 1.00 72.04 O ATOM 298 OD2 ASP A 18 -6.735 6.958 -0.161 1.00 61.51 O ATOM 0 H ASP A 18 -6.170 2.281 -0.109 1.00 70.14 H new ATOM 0 HA ASP A 18 -6.756 3.786 2.263 1.00 70.22 H new ATOM 0 HB2 ASP A 18 -5.134 4.554 0.583 1.00 2.11 H new ATOM 0 HB3 ASP A 18 -6.370 4.554 -0.660 1.00 2.11 H new