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= 0.427 (180deg=-0.497) 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 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.238 3.407 1.820 1.00 52.34 N ATOM 2 CA GLY A 1 -10.676 3.439 1.622 1.00 12.33 C ATOM 3 C GLY A 1 -11.131 2.498 0.525 1.00 73.05 C ATOM 4 O GLY A 1 -11.012 1.280 0.652 1.00 55.00 O ATOM 0 H2 GLY A 1 -9.002 2.694 2.539 1.00 52.34 H new ATOM 0 HA2 GLY A 1 -11.174 3.173 2.554 1.00 12.33 H new ATOM 0 HA3 GLY A 1 -10.983 4.455 1.375 1.00 12.33 H new ATOM 8 N ARG A 2 -11.658 3.064 -0.557 1.00 35.03 N ATOM 9 CA ARG A 2 -12.137 2.268 -1.681 1.00 21.34 C ATOM 10 C ARG A 2 -11.117 2.261 -2.816 1.00 30.24 C ATOM 11 O ARG A 2 -11.474 2.408 -3.985 1.00 12.11 O ATOM 12 CB ARG A 2 -13.475 2.811 -2.185 1.00 61.02 C ATOM 13 CG ARG A 2 -14.441 3.181 -1.071 1.00 63.32 C ATOM 14 CD ARG A 2 -15.800 3.581 -1.623 1.00 54.01 C ATOM 15 NE ARG A 2 -16.129 4.971 -1.312 1.00 13.23 N ATOM 16 CZ ARG A 2 -17.321 5.510 -1.533 1.00 73.54 C ATOM 17 NH1 ARG A 2 -18.295 4.782 -2.062 1.00 23.10 N ATOM 18 NH2 ARG A 2 -17.544 6.782 -1.223 1.00 12.42 N ATOM 0 H ARG A 2 -11.764 4.071 -0.679 1.00 35.03 H new ATOM 0 HA ARG A 2 -12.276 1.244 -1.335 1.00 21.34 H new ATOM 0 HB2 ARG A 2 -13.291 3.691 -2.802 1.00 61.02 H new ATOM 0 HB3 ARG A 2 -13.942 2.064 -2.826 1.00 61.02 H new ATOM 0 HG2 ARG A 2 -14.557 2.336 -0.393 1.00 63.32 H new ATOM 0 HG3 ARG A 2 -14.028 4.004 -0.487 1.00 63.32 H new ATOM 0 HD2 ARG A 2 -15.808 3.439 -2.704 1.00 54.01 H new ATOM 0 HD3 ARG A 2 -16.567 2.926 -1.210 1.00 54.01 H new ATOM 0 HE ARG A 2 -15.403 5.559 -0.903 1.00 13.23 H new ATOM 0 HH11 ARG A 2 -18.129 3.804 -2.300 1.00 23.10 H new ATOM 0 HH12 ARG A 2 -19.210 5.200 -2.230 1.00 23.10 H new ATOM 0 HH21 ARG A 2 -16.798 7.346 -0.815 1.00 12.42 H new ATOM 0 HH22 ARG A 2 -18.461 7.195 -1.393 1.00 12.42 H new ATOM 32 N TYR A 3 -9.848 2.089 -2.463 1.00 51.32 N ATOM 33 CA TYR A 3 -8.777 2.066 -3.453 1.00 21.42 C ATOM 34 C TYR A 3 -7.531 1.391 -2.890 1.00 25.21 C ATOM 35 O TYR A 3 -7.270 1.445 -1.688 1.00 71.30 O ATOM 36 CB TYR A 3 -8.440 3.490 -3.903 1.00 51.22 C ATOM 37 CG TYR A 3 -7.252 3.564 -4.835 1.00 11.04 C ATOM 38 CD1 TYR A 3 -7.257 2.898 -6.054 1.00 4.14 C ATOM 39 CD2 TYR A 3 -6.124 4.303 -4.497 1.00 43.14 C ATOM 40 CE1 TYR A 3 -6.173 2.963 -6.908 1.00 61.44 C ATOM 41 CE2 TYR A 3 -5.037 4.374 -5.346 1.00 34.35 C ATOM 42 CZ TYR A 3 -5.066 3.703 -6.550 1.00 10.04 C ATOM 43 OH TYR A 3 -3.985 3.772 -7.398 1.00 3.32 O ATOM 0 H TYR A 3 -9.536 1.964 -1.500 1.00 51.32 H new ATOM 0 HA TYR A 3 -9.123 1.492 -4.313 1.00 21.42 H new ATOM 0 HB2 TYR A 3 -9.309 3.920 -4.401 1.00 51.22 H new ATOM 0 HB3 TYR A 3 -8.240 4.102 -3.024 1.00 51.22 H new ATOM 0 HD1 TYR A 3 -8.123 2.319 -6.339 1.00 4.14 H new ATOM 0 HD2 TYR A 3 -6.097 4.830 -3.555 1.00 43.14 H new ATOM 0 HE1 TYR A 3 -6.193 2.437 -7.851 1.00 61.44 H new ATOM 0 HE2 TYR A 3 -4.168 4.952 -5.068 1.00 34.35 H new ATOM 0 HH TYR A 3 -3.290 4.334 -6.997 1.00 3.32 H new ATOM 53 N ARG A 4 -6.763 0.755 -3.769 1.00 74.50 N ATOM 54 CA ARG A 4 -5.542 0.067 -3.361 1.00 64.33 C ATOM 55 C ARG A 4 -4.310 0.904 -3.694 1.00 1.14 C ATOM 56 O ARG A 4 -4.040 1.192 -4.858 1.00 34.11 O ATOM 57 CB ARG A 4 -5.447 -1.296 -4.047 1.00 21.25 C ATOM 58 CG ARG A 4 -4.530 -2.274 -3.332 1.00 51.23 C ATOM 59 CD ARG A 4 -4.280 -3.519 -4.170 1.00 34.13 C ATOM 60 NE ARG A 4 -4.210 -4.725 -3.350 1.00 54.34 N ATOM 61 CZ ARG A 4 -3.686 -5.871 -3.773 1.00 4.23 C ATOM 62 NH1 ARG A 4 -3.190 -5.965 -4.997 1.00 13.25 N ATOM 63 NH2 ARG A 4 -3.658 -6.925 -2.966 1.00 43.54 N ATOM 0 H ARG A 4 -6.964 0.701 -4.768 1.00 74.50 H new ATOM 0 HA ARG A 4 -5.580 -0.079 -2.282 1.00 64.33 H new ATOM 0 HB2 ARG A 4 -6.445 -1.730 -4.115 1.00 21.25 H new ATOM 0 HB3 ARG A 4 -5.090 -1.156 -5.067 1.00 21.25 H new ATOM 0 HG2 ARG A 4 -3.580 -1.787 -3.109 1.00 51.23 H new ATOM 0 HG3 ARG A 4 -4.974 -2.559 -2.378 1.00 51.23 H new ATOM 0 HD2 ARG A 4 -5.077 -3.627 -4.906 1.00 34.13 H new ATOM 0 HD3 ARG A 4 -3.348 -3.402 -4.724 1.00 34.13 H new ATOM 0 HE ARG A 4 -4.583 -4.686 -2.402 1.00 54.34 H new ATOM 0 HH11 ARG A 4 -3.209 -5.156 -5.619 1.00 13.25 H new ATOM 0 HH12 ARG A 4 -2.789 -6.846 -5.318 1.00 13.25 H new ATOM 0 HH21 ARG A 4 -4.038 -6.855 -2.022 1.00 43.54 H new ATOM 0 HH22 ARG A 4 -3.256 -7.805 -3.290 1.00 43.54 H new ATOM 77 N ARG A 5 -3.569 1.292 -2.661 1.00 13.43 N ATOM 78 CA ARG A 5 -2.365 2.096 -2.843 1.00 64.41 C ATOM 79 C ARG A 5 -1.111 1.259 -2.609 1.00 41.22 C ATOM 80 O ARG A 5 -1.169 0.190 -2.001 1.00 73.02 O ATOM 81 CB ARG A 5 -2.378 3.292 -1.890 1.00 71.31 C ATOM 82 CG ARG A 5 -3.658 4.111 -1.957 1.00 13.25 C ATOM 83 CD ARG A 5 -3.430 5.539 -1.488 1.00 35.32 C ATOM 84 NE ARG A 5 -4.162 6.507 -2.300 1.00 44.41 N ATOM 85 CZ ARG A 5 -3.734 6.960 -3.472 1.00 15.45 C ATOM 86 NH1 ARG A 5 -2.579 6.536 -3.967 1.00 34.23 N ATOM 87 NH2 ARG A 5 -4.458 7.838 -4.151 1.00 52.24 N ATOM 0 H ARG A 5 -3.781 1.063 -1.690 1.00 13.43 H new ATOM 0 HA ARG A 5 -2.352 2.458 -3.871 1.00 64.41 H new ATOM 0 HB2 ARG A 5 -2.239 2.934 -0.870 1.00 71.31 H new ATOM 0 HB3 ARG A 5 -1.531 3.938 -2.120 1.00 71.31 H new ATOM 0 HG2 ARG A 5 -4.033 4.118 -2.980 1.00 13.25 H new ATOM 0 HG3 ARG A 5 -4.424 3.642 -1.340 1.00 13.25 H new ATOM 0 HD2 ARG A 5 -3.739 5.632 -0.447 1.00 35.32 H new ATOM 0 HD3 ARG A 5 -2.365 5.767 -1.526 1.00 35.32 H new ATOM 0 HE ARG A 5 -5.053 6.855 -1.946 1.00 44.41 H new ATOM 0 HH11 ARG A 5 -2.018 5.861 -3.447 1.00 34.23 H new ATOM 0 HH12 ARG A 5 -2.251 6.885 -4.868 1.00 34.23 H new ATOM 0 HH21 ARG A 5 -5.346 8.167 -3.773 1.00 52.24 H new ATOM 0 HH22 ARG A 5 -4.127 8.185 -5.051 1.00 52.24 H new ATOM 101 N CYS A 6 0.022 1.753 -3.099 1.00 23.21 N ATOM 102 CA CYS A 6 1.291 1.051 -2.945 1.00 63.12 C ATOM 103 C CYS A 6 2.421 2.031 -2.643 1.00 13.41 C ATOM 104 O CYS A 6 2.731 2.904 -3.454 1.00 41.21 O ATOM 105 CB CYS A 6 1.614 0.257 -4.211 1.00 41.21 C ATOM 106 SG CYS A 6 0.656 -1.283 -4.388 1.00 32.44 S ATOM 0 H CYS A 6 0.087 2.636 -3.606 1.00 23.21 H new ATOM 0 HA CYS A 6 1.198 0.362 -2.106 1.00 63.12 H new ATOM 0 HB2 CYS A 6 1.430 0.889 -5.080 1.00 41.21 H new ATOM 0 HB3 CYS A 6 2.676 0.014 -4.213 1.00 41.21 H new ATOM 111 N ILE A 7 3.032 1.879 -1.474 1.00 73.23 N ATOM 112 CA ILE A 7 4.128 2.750 -1.065 1.00 55.41 C ATOM 113 C ILE A 7 5.447 1.987 -1.020 1.00 14.51 C ATOM 114 O ILE A 7 5.484 0.770 -0.834 1.00 71.15 O ATOM 115 CB ILE A 7 3.864 3.378 0.315 1.00 25.32 C ATOM 116 CG1 ILE A 7 3.554 2.290 1.345 1.00 43.10 C ATOM 117 CG2 ILE A 7 2.720 4.378 0.232 1.00 1.31 C ATOM 118 CD1 ILE A 7 3.856 2.702 2.768 1.00 23.31 C ATOM 0 H ILE A 7 2.787 1.161 -0.792 1.00 73.23 H new ATOM 0 HA ILE A 7 4.195 3.544 -1.809 1.00 55.41 H new ATOM 0 HB ILE A 7 4.762 3.908 0.634 1.00 25.32 H new ATOM 0 HG12 ILE A 7 2.501 2.019 1.269 1.00 43.10 H new ATOM 0 HG13 ILE A 7 4.131 1.397 1.103 1.00 43.10 H new ATOM 0 HG21 ILE A 7 2.545 4.814 1.216 1.00 1.31 H new ATOM 0 HG22 ILE A 7 2.977 5.168 -0.474 1.00 1.31 H new ATOM 0 HG23 ILE A 7 1.817 3.870 -0.105 1.00 1.31 H new ATOM 0 HD11 ILE A 7 3.612 1.882 3.444 1.00 23.31 H new ATOM 0 HD12 ILE A 7 4.915 2.945 2.860 1.00 23.31 H new ATOM 0 HD13 ILE A 7 3.259 3.576 3.028 1.00 23.31 H new ATOM 130 N PRO A 8 6.559 2.717 -1.193 1.00 51.35 N ATOM 131 CA PRO A 8 7.903 2.131 -1.174 1.00 42.32 C ATOM 132 C PRO A 8 8.310 1.662 0.218 1.00 2.04 C ATOM 133 O PRO A 8 8.269 2.428 1.178 1.00 62.32 O ATOM 134 CB PRO A 8 8.800 3.283 -1.634 1.00 70.13 C ATOM 135 CG PRO A 8 8.046 4.516 -1.272 1.00 74.30 C ATOM 136 CD PRO A 8 6.590 4.172 -1.421 1.00 11.21 C ATOM 0 HA PRO A 8 7.970 1.244 -1.804 1.00 42.32 H new ATOM 0 HB2 PRO A 8 9.770 3.252 -1.138 1.00 70.13 H new ATOM 0 HB3 PRO A 8 8.988 3.234 -2.706 1.00 70.13 H new ATOM 0 HG2 PRO A 8 8.271 4.825 -0.251 1.00 74.30 H new ATOM 0 HG3 PRO A 8 8.319 5.346 -1.924 1.00 74.30 H new ATOM 0 HD2 PRO A 8 5.975 4.706 -0.697 1.00 11.21 H new ATOM 0 HD3 PRO A 8 6.215 4.432 -2.411 1.00 11.21 H new ATOM 144 N GLY A 9 8.706 0.394 0.318 1.00 20.53 N ATOM 145 CA GLY A 9 9.115 -0.154 1.598 1.00 75.44 C ATOM 146 C GLY A 9 10.619 -0.310 1.707 1.00 73.23 C ATOM 147 O GLY A 9 11.363 0.171 0.852 1.00 42.22 O ATOM 0 H GLY A 9 8.750 -0.260 -0.463 1.00 20.53 H new ATOM 0 HA2 GLY A 9 8.761 0.496 2.398 1.00 75.44 H new ATOM 0 HA3 GLY A 9 8.641 -1.125 1.743 1.00 75.44 H new ATOM 151 N MET A 10 11.067 -0.983 2.762 1.00 73.30 N ATOM 152 CA MET A 10 12.493 -1.201 2.978 1.00 11.14 C ATOM 153 C MET A 10 12.898 -2.611 2.563 1.00 44.24 C ATOM 154 O MET A 10 14.052 -2.861 2.217 1.00 32.54 O ATOM 155 CB MET A 10 12.849 -0.967 4.447 1.00 63.21 C ATOM 156 CG MET A 10 14.263 -0.454 4.656 1.00 35.23 C ATOM 157 SD MET A 10 14.466 1.258 4.128 1.00 3.25 S ATOM 158 CE MET A 10 15.597 1.865 5.377 1.00 31.23 C ATOM 0 H MET A 10 10.464 -1.386 3.480 1.00 73.30 H new ATOM 0 HA MET A 10 13.041 -0.489 2.360 1.00 11.14 H new ATOM 0 HB2 MET A 10 12.145 -0.252 4.873 1.00 63.21 H new ATOM 0 HB3 MET A 10 12.726 -1.901 4.995 1.00 63.21 H new ATOM 0 HG2 MET A 10 14.524 -0.538 5.711 1.00 35.23 H new ATOM 0 HG3 MET A 10 14.960 -1.085 4.104 1.00 35.23 H new ATOM 0 HE1 MET A 10 15.820 2.915 5.187 1.00 31.23 H new ATOM 0 HE2 MET A 10 15.140 1.764 6.362 1.00 31.23 H new ATOM 0 HE3 MET A 10 16.520 1.286 5.344 1.00 31.23 H new ATOM 168 N PHE A 11 11.939 -3.532 2.601 1.00 14.12 N ATOM 169 CA PHE A 11 12.196 -4.919 2.230 1.00 53.11 C ATOM 170 C PHE A 11 11.364 -5.320 1.015 1.00 71.41 C ATOM 171 O PHE A 11 11.841 -6.028 0.128 1.00 72.20 O ATOM 172 CB PHE A 11 11.885 -5.849 3.403 1.00 2.50 C ATOM 173 CG PHE A 11 12.517 -5.416 4.696 1.00 74.31 C ATOM 174 CD1 PHE A 11 13.883 -5.545 4.891 1.00 72.11 C ATOM 175 CD2 PHE A 11 11.747 -4.877 5.713 1.00 53.41 C ATOM 176 CE1 PHE A 11 14.469 -5.148 6.078 1.00 73.32 C ATOM 177 CE2 PHE A 11 12.326 -4.476 6.902 1.00 15.12 C ATOM 178 CZ PHE A 11 13.689 -4.613 7.086 1.00 53.41 C ATOM 0 H PHE A 11 10.978 -3.342 2.885 1.00 14.12 H new ATOM 0 HA PHE A 11 13.251 -5.010 1.973 1.00 53.11 H new ATOM 0 HB2 PHE A 11 10.805 -5.904 3.536 1.00 2.50 H new ATOM 0 HB3 PHE A 11 12.227 -6.855 3.159 1.00 2.50 H new ATOM 0 HD1 PHE A 11 14.497 -5.961 4.106 1.00 72.11 H new ATOM 0 HD2 PHE A 11 10.681 -4.769 5.575 1.00 53.41 H new ATOM 0 HE1 PHE A 11 15.534 -5.256 6.218 1.00 73.32 H new ATOM 0 HE2 PHE A 11 11.714 -4.056 7.687 1.00 15.12 H new ATOM 0 HZ PHE A 11 14.144 -4.303 8.015 1.00 53.41 H new ATOM 188 N ARG A 12 10.116 -4.861 0.981 1.00 21.15 N ATOM 189 CA ARG A 12 9.218 -5.172 -0.123 1.00 62.25 C ATOM 190 C ARG A 12 8.129 -4.112 -0.253 1.00 71.03 C ATOM 191 O ARG A 12 7.949 -3.280 0.636 1.00 23.41 O ATOM 192 CB ARG A 12 8.581 -6.548 0.082 1.00 22.30 C ATOM 193 CG ARG A 12 8.194 -6.831 1.525 1.00 44.13 C ATOM 194 CD ARG A 12 7.267 -8.033 1.627 1.00 41.30 C ATOM 195 NE ARG A 12 7.861 -9.234 1.046 1.00 1.22 N ATOM 196 CZ ARG A 12 7.213 -10.386 0.916 1.00 30.45 C ATOM 197 NH1 ARG A 12 5.957 -10.493 1.326 1.00 14.11 N ATOM 198 NH2 ARG A 12 7.823 -11.434 0.378 1.00 72.12 N ATOM 0 H ARG A 12 9.705 -4.273 1.706 1.00 21.15 H new ATOM 0 HA ARG A 12 9.804 -5.182 -1.042 1.00 62.25 H new ATOM 0 HB2 ARG A 12 7.693 -6.625 -0.545 1.00 22.30 H new ATOM 0 HB3 ARG A 12 9.277 -7.315 -0.256 1.00 22.30 H new ATOM 0 HG2 ARG A 12 9.092 -7.012 2.115 1.00 44.13 H new ATOM 0 HG3 ARG A 12 7.704 -5.955 1.950 1.00 44.13 H new ATOM 0 HD2 ARG A 12 7.027 -8.218 2.674 1.00 41.30 H new ATOM 0 HD3 ARG A 12 6.328 -7.811 1.119 1.00 41.30 H new ATOM 0 HE ARG A 12 8.827 -9.185 0.722 1.00 1.22 H new ATOM 0 HH11 ARG A 12 5.486 -9.690 1.742 1.00 14.11 H new ATOM 0 HH12 ARG A 12 5.461 -11.379 1.225 1.00 14.11 H new ATOM 0 HH21 ARG A 12 8.790 -11.355 0.064 1.00 72.12 H new ATOM 0 HH22 ARG A 12 7.325 -12.318 0.278 1.00 72.12 H new ATOM 212 N ALA A 13 7.404 -4.148 -1.367 1.00 12.54 N ATOM 213 CA ALA A 13 6.333 -3.190 -1.613 1.00 60.04 C ATOM 214 C ALA A 13 5.244 -3.298 -0.549 1.00 13.54 C ATOM 215 O ALA A 13 4.778 -4.394 -0.237 1.00 62.34 O ATOM 216 CB ALA A 13 5.741 -3.404 -2.999 1.00 33.24 C ATOM 0 H ALA A 13 7.539 -4.830 -2.113 1.00 12.54 H new ATOM 0 HA ALA A 13 6.758 -2.187 -1.561 1.00 60.04 H new ATOM 0 HB1 ALA A 13 4.942 -2.682 -3.169 1.00 33.24 H new ATOM 0 HB2 ALA A 13 6.518 -3.270 -3.751 1.00 33.24 H new ATOM 0 HB3 ALA A 13 5.338 -4.414 -3.070 1.00 33.24 H new ATOM 222 N TYR A 14 4.849 -2.158 0.003 1.00 42.04 N ATOM 223 CA TYR A 14 3.818 -2.125 1.035 1.00 75.04 C ATOM 224 C TYR A 14 2.549 -1.455 0.515 1.00 12.23 C ATOM 225 O TYR A 14 2.456 -0.228 0.469 1.00 64.04 O ATOM 226 CB TYR A 14 4.329 -1.386 2.273 1.00 60.00 C ATOM 227 CG TYR A 14 3.607 -1.768 3.545 1.00 71.51 C ATOM 228 CD1 TYR A 14 2.293 -1.372 3.766 1.00 15.12 C ATOM 229 CD2 TYR A 14 4.238 -2.520 4.528 1.00 14.40 C ATOM 230 CE1 TYR A 14 1.630 -1.718 4.928 1.00 12.41 C ATOM 231 CE2 TYR A 14 3.583 -2.870 5.692 1.00 40.12 C ATOM 232 CZ TYR A 14 2.278 -2.466 5.887 1.00 23.22 C ATOM 233 OH TYR A 14 1.622 -2.812 7.046 1.00 32.21 O ATOM 0 H TYR A 14 5.226 -1.244 -0.246 1.00 42.04 H new ATOM 0 HA TYR A 14 3.579 -3.153 1.308 1.00 75.04 H new ATOM 0 HB2 TYR A 14 5.393 -1.589 2.394 1.00 60.00 H new ATOM 0 HB3 TYR A 14 4.225 -0.313 2.114 1.00 60.00 H new ATOM 0 HD1 TYR A 14 1.782 -0.784 3.018 1.00 15.12 H new ATOM 0 HD2 TYR A 14 5.260 -2.837 4.379 1.00 14.40 H new ATOM 0 HE1 TYR A 14 0.609 -1.404 5.084 1.00 12.41 H new ATOM 0 HE2 TYR A 14 4.089 -3.456 6.445 1.00 40.12 H new ATOM 0 HH TYR A 14 2.220 -3.340 7.615 1.00 32.21 H new ATOM 243 N CYS A 15 1.575 -2.270 0.125 1.00 3.40 N ATOM 244 CA CYS A 15 0.309 -1.760 -0.389 1.00 14.30 C ATOM 245 C CYS A 15 -0.783 -1.843 0.671 1.00 63.24 C ATOM 246 O CYS A 15 -0.701 -2.645 1.602 1.00 53.23 O ATOM 247 CB CYS A 15 -0.111 -2.542 -1.634 1.00 75.13 C ATOM 248 SG CYS A 15 1.143 -2.566 -2.956 1.00 51.45 S ATOM 0 H CYS A 15 1.638 -3.288 0.155 1.00 3.40 H new ATOM 0 HA CYS A 15 0.450 -0.713 -0.656 1.00 14.30 H new ATOM 0 HB2 CYS A 15 -0.339 -3.568 -1.346 1.00 75.13 H new ATOM 0 HB3 CYS A 15 -1.031 -2.110 -2.028 1.00 75.13 H new ATOM 253 N TYR A 16 -1.807 -1.011 0.525 1.00 73.51 N ATOM 254 CA TYR A 16 -2.917 -0.989 1.470 1.00 71.52 C ATOM 255 C TYR A 16 -4.194 -0.490 0.801 1.00 43.21 C ATOM 256 O TYR A 16 -4.180 -0.079 -0.359 1.00 40.43 O ATOM 257 CB TYR A 16 -2.575 -0.100 2.668 1.00 24.41 C ATOM 258 CG TYR A 16 -2.111 1.285 2.281 1.00 34.41 C ATOM 259 CD1 TYR A 16 -3.021 2.318 2.088 1.00 40.34 C ATOM 260 CD2 TYR A 16 -0.760 1.564 2.109 1.00 2.50 C ATOM 261 CE1 TYR A 16 -2.600 3.585 1.733 1.00 23.42 C ATOM 262 CE2 TYR A 16 -0.331 2.828 1.755 1.00 30.42 C ATOM 263 CZ TYR A 16 -1.254 3.835 1.568 1.00 63.50 C ATOM 264 OH TYR A 16 -0.831 5.096 1.217 1.00 60.31 O ATOM 0 H TYR A 16 -1.892 -0.342 -0.240 1.00 73.51 H new ATOM 0 HA TYR A 16 -3.086 -2.008 1.817 1.00 71.52 H new ATOM 0 HB2 TYR A 16 -3.453 -0.014 3.308 1.00 24.41 H new ATOM 0 HB3 TYR A 16 -1.796 -0.583 3.258 1.00 24.41 H new ATOM 0 HD1 TYR A 16 -4.076 2.127 2.218 1.00 40.34 H new ATOM 0 HD2 TYR A 16 -0.033 0.779 2.255 1.00 2.50 H new ATOM 0 HE1 TYR A 16 -3.321 4.375 1.586 1.00 23.42 H new ATOM 0 HE2 TYR A 16 0.723 3.027 1.625 1.00 30.42 H new ATOM 0 HH TYR A 16 0.146 5.104 1.142 1.00 60.31 H new ATOM 274 N MET A 17 -5.297 -0.531 1.541 1.00 22.30 N ATOM 275 CA MET A 17 -6.584 -0.083 1.021 1.00 11.14 C ATOM 276 C MET A 17 -6.941 1.297 1.567 1.00 30.15 C ATOM 277 O MET A 17 -7.519 1.416 2.646 1.00 62.11 O ATOM 278 CB MET A 17 -7.681 -1.087 1.380 1.00 51.13 C ATOM 279 CG MET A 17 -7.848 -2.196 0.355 1.00 64.35 C ATOM 280 SD MET A 17 -9.259 -3.262 0.711 1.00 62.10 S ATOM 281 CE MET A 17 -9.650 -3.864 -0.931 1.00 55.35 C ATOM 0 H MET A 17 -5.326 -0.870 2.503 1.00 22.30 H new ATOM 0 HA MET A 17 -6.506 -0.015 -0.064 1.00 11.14 H new ATOM 0 HB2 MET A 17 -7.453 -1.531 2.349 1.00 51.13 H new ATOM 0 HB3 MET A 17 -8.627 -0.556 1.487 1.00 51.13 H new ATOM 0 HG2 MET A 17 -7.970 -1.756 -0.635 1.00 64.35 H new ATOM 0 HG3 MET A 17 -6.940 -2.799 0.326 1.00 64.35 H new ATOM 0 HE1 MET A 17 -10.505 -4.538 -0.877 1.00 55.35 H new ATOM 0 HE2 MET A 17 -9.892 -3.022 -1.579 1.00 55.35 H new ATOM 0 HE3 MET A 17 -8.791 -4.399 -1.337 1.00 55.35 H new ATOM 291 N ASP A 18 -6.590 2.334 0.814 1.00 64.12 N ATOM 292 CA ASP A 18 -6.874 3.704 1.225 1.00 74.52 C ATOM 293 C ASP A 18 -8.347 4.041 1.014 1.00 54.14 C ATOM 294 O ASP A 18 -8.682 5.008 0.328 1.00 4.11 O ATOM 295 CB ASP A 18 -5.999 4.685 0.442 1.00 5.14 C ATOM 296 CG ASP A 18 -6.039 6.086 1.021 1.00 41.44 C ATOM 297 OD1 ASP A 18 -5.765 6.238 2.229 1.00 10.53 O ATOM 298 OD2 ASP A 18 -6.345 7.030 0.263 1.00 70.43 O ATOM 0 H ASP A 18 -6.110 2.252 -0.082 1.00 64.12 H new ATOM 0 HA ASP A 18 -6.647 3.792 2.288 1.00 74.52 H new ATOM 0 HB2 ASP A 18 -4.970 4.326 0.438 1.00 5.14 H new ATOM 0 HB3 ASP A 18 -6.330 4.714 -0.596 1.00 5.14 H new