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= 0.717 (180deg=-0.495) 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 -9.347 3.326 1.882 1.00 51.34 N ATOM 2 CA GLY A 1 -10.783 3.195 1.699 1.00 30.33 C ATOM 3 C GLY A 1 -11.138 2.299 0.529 1.00 24.50 C ATOM 4 O GLY A 1 -10.832 1.106 0.538 1.00 22.00 O ATOM 0 H2 GLY A 1 -9.012 2.590 2.536 1.00 51.34 H new ATOM 0 HA2 GLY A 1 -11.227 2.792 2.609 1.00 30.33 H new ATOM 0 HA3 GLY A 1 -11.218 4.182 1.542 1.00 30.33 H new ATOM 8 N ARG A 2 -11.787 2.872 -0.478 1.00 24.54 N ATOM 9 CA ARG A 2 -12.188 2.116 -1.658 1.00 21.21 C ATOM 10 C ARG A 2 -11.162 2.271 -2.776 1.00 14.50 C ATOM 11 O ARG A 2 -11.512 2.571 -3.917 1.00 60.34 O ATOM 12 CB ARG A 2 -13.563 2.581 -2.145 1.00 11.00 C ATOM 13 CG ARG A 2 -14.720 1.944 -1.395 1.00 44.32 C ATOM 14 CD ARG A 2 -16.062 2.408 -1.943 1.00 33.14 C ATOM 15 NE ARG A 2 -16.642 1.438 -2.865 1.00 64.14 N ATOM 16 CZ ARG A 2 -17.896 1.497 -3.301 1.00 64.24 C ATOM 17 NH1 ARG A 2 -18.696 2.476 -2.901 1.00 52.52 N ATOM 18 NH2 ARG A 2 -18.351 0.574 -4.140 1.00 71.35 N ATOM 0 H ARG A 2 -12.047 3.858 -0.501 1.00 24.54 H new ATOM 0 HA ARG A 2 -12.245 1.063 -1.383 1.00 21.21 H new ATOM 0 HB2 ARG A 2 -13.628 3.664 -2.044 1.00 11.00 H new ATOM 0 HB3 ARG A 2 -13.660 2.353 -3.207 1.00 11.00 H new ATOM 0 HG2 ARG A 2 -14.650 0.859 -1.470 1.00 44.32 H new ATOM 0 HG3 ARG A 2 -14.651 2.195 -0.337 1.00 44.32 H new ATOM 0 HD2 ARG A 2 -16.751 2.579 -1.116 1.00 33.14 H new ATOM 0 HD3 ARG A 2 -15.934 3.362 -2.454 1.00 33.14 H new ATOM 0 HE ARG A 2 -16.053 0.673 -3.193 1.00 64.14 H new ATOM 0 HH11 ARG A 2 -18.349 3.187 -2.257 1.00 52.52 H new ATOM 0 HH12 ARG A 2 -19.658 2.518 -3.238 1.00 52.52 H new ATOM 0 HH21 ARG A 2 -17.738 -0.180 -4.450 1.00 71.35 H new ATOM 0 HH22 ARG A 2 -19.313 0.619 -4.475 1.00 71.35 H new ATOM 32 N TYR A 3 -9.894 2.062 -2.441 1.00 51.44 N ATOM 33 CA TYR A 3 -8.817 2.180 -3.417 1.00 34.44 C ATOM 34 C TYR A 3 -7.559 1.466 -2.927 1.00 73.45 C ATOM 35 O TYR A 3 -7.300 1.394 -1.727 1.00 73.45 O ATOM 36 CB TYR A 3 -8.506 3.654 -3.689 1.00 51.24 C ATOM 37 CG TYR A 3 -7.292 3.864 -4.566 1.00 22.34 C ATOM 38 CD1 TYR A 3 -7.237 3.338 -5.849 1.00 3.30 C ATOM 39 CD2 TYR A 3 -6.201 4.592 -4.109 1.00 70.31 C ATOM 40 CE1 TYR A 3 -6.129 3.526 -6.653 1.00 32.22 C ATOM 41 CE2 TYR A 3 -5.090 4.789 -4.906 1.00 32.42 C ATOM 42 CZ TYR A 3 -5.058 4.254 -6.176 1.00 34.10 C ATOM 43 OH TYR A 3 -3.953 4.446 -6.973 1.00 61.41 O ATOM 0 H TYR A 3 -9.587 1.810 -1.502 1.00 51.44 H new ATOM 0 HA TYR A 3 -9.146 1.708 -4.343 1.00 34.44 H new ATOM 0 HB2 TYR A 3 -9.371 4.118 -4.163 1.00 51.24 H new ATOM 0 HB3 TYR A 3 -8.351 4.165 -2.739 1.00 51.24 H new ATOM 0 HD1 TYR A 3 -8.076 2.771 -6.226 1.00 3.30 H new ATOM 0 HD2 TYR A 3 -6.222 5.011 -3.114 1.00 70.31 H new ATOM 0 HE1 TYR A 3 -6.101 3.106 -7.648 1.00 32.22 H new ATOM 0 HE2 TYR A 3 -4.251 5.359 -4.536 1.00 32.42 H new ATOM 0 HH TYR A 3 -3.289 4.980 -6.489 1.00 61.41 H new ATOM 53 N ARG A 4 -6.782 0.942 -3.869 1.00 52.52 N ATOM 54 CA ARG A 4 -5.551 0.232 -3.537 1.00 23.43 C ATOM 55 C ARG A 4 -4.333 1.122 -3.763 1.00 34.24 C ATOM 56 O ARG A 4 -4.128 1.644 -4.859 1.00 75.43 O ATOM 57 CB ARG A 4 -5.429 -1.041 -4.375 1.00 73.11 C ATOM 58 CG ARG A 4 -4.471 -2.065 -3.790 1.00 64.43 C ATOM 59 CD ARG A 4 -3.506 -2.591 -4.842 1.00 24.32 C ATOM 60 NE ARG A 4 -3.172 -3.996 -4.624 1.00 44.20 N ATOM 61 CZ ARG A 4 -3.976 -5.003 -4.950 1.00 65.20 C ATOM 62 NH1 ARG A 4 -5.155 -4.761 -5.507 1.00 72.41 N ATOM 63 NH2 ARG A 4 -3.602 -6.254 -4.722 1.00 20.23 N ATOM 0 H ARG A 4 -6.982 0.995 -4.868 1.00 52.52 H new ATOM 0 HA ARG A 4 -5.591 -0.039 -2.482 1.00 23.43 H new ATOM 0 HB2 ARG A 4 -6.415 -1.495 -4.477 1.00 73.11 H new ATOM 0 HB3 ARG A 4 -5.095 -0.775 -5.378 1.00 73.11 H new ATOM 0 HG2 ARG A 4 -3.909 -1.613 -2.973 1.00 64.43 H new ATOM 0 HG3 ARG A 4 -5.037 -2.895 -3.367 1.00 64.43 H new ATOM 0 HD2 ARG A 4 -3.948 -2.473 -5.831 1.00 24.32 H new ATOM 0 HD3 ARG A 4 -2.594 -1.995 -4.827 1.00 24.32 H new ATOM 0 HE ARG A 4 -2.272 -4.217 -4.198 1.00 44.20 H new ATOM 0 HH11 ARG A 4 -5.447 -3.800 -5.686 1.00 72.41 H new ATOM 0 HH12 ARG A 4 -5.770 -5.536 -5.756 1.00 72.41 H new ATOM 0 HH21 ARG A 4 -2.695 -6.446 -4.295 1.00 20.23 H new ATOM 0 HH22 ARG A 4 -4.221 -7.025 -4.973 1.00 20.23 H new ATOM 77 N ARG A 5 -3.529 1.293 -2.719 1.00 64.40 N ATOM 78 CA ARG A 5 -2.332 2.121 -2.804 1.00 13.04 C ATOM 79 C ARG A 5 -1.075 1.284 -2.579 1.00 25.51 C ATOM 80 O ARG A 5 -1.124 0.226 -1.952 1.00 41.14 O ATOM 81 CB ARG A 5 -2.396 3.252 -1.775 1.00 12.30 C ATOM 82 CG ARG A 5 -3.765 3.903 -1.669 1.00 12.30 C ATOM 83 CD ARG A 5 -3.653 5.407 -1.481 1.00 63.23 C ATOM 84 NE ARG A 5 -2.937 6.045 -2.582 1.00 40.23 N ATOM 85 CZ ARG A 5 -2.942 7.356 -2.800 1.00 50.40 C ATOM 86 NH1 ARG A 5 -3.621 8.163 -1.996 1.00 55.14 N ATOM 87 NH2 ARG A 5 -2.266 7.862 -3.824 1.00 63.34 N ATOM 0 H ARG A 5 -3.685 0.869 -1.804 1.00 64.40 H new ATOM 0 HA ARG A 5 -2.287 2.551 -3.805 1.00 13.04 H new ATOM 0 HB2 ARG A 5 -2.113 2.859 -0.798 1.00 12.30 H new ATOM 0 HB3 ARG A 5 -1.661 4.013 -2.038 1.00 12.30 H new ATOM 0 HG2 ARG A 5 -4.341 3.690 -2.569 1.00 12.30 H new ATOM 0 HG3 ARG A 5 -4.311 3.470 -0.831 1.00 12.30 H new ATOM 0 HD2 ARG A 5 -4.651 5.837 -1.400 1.00 63.23 H new ATOM 0 HD3 ARG A 5 -3.138 5.618 -0.544 1.00 63.23 H new ATOM 0 HE ARG A 5 -2.404 5.452 -3.218 1.00 40.23 H new ATOM 0 HH11 ARG A 5 -4.141 7.778 -1.208 1.00 55.14 H new ATOM 0 HH12 ARG A 5 -3.623 9.169 -2.166 1.00 55.14 H new ATOM 0 HH21 ARG A 5 -1.742 7.245 -4.444 1.00 63.34 H new ATOM 0 HH22 ARG A 5 -2.270 8.868 -3.991 1.00 63.34 H new ATOM 101 N CYS A 6 0.050 1.767 -3.096 1.00 71.31 N ATOM 102 CA CYS A 6 1.319 1.064 -2.955 1.00 20.31 C ATOM 103 C CYS A 6 2.458 2.047 -2.687 1.00 51.22 C ATOM 104 O CYS A 6 2.756 2.907 -3.518 1.00 63.52 O ATOM 105 CB CYS A 6 1.620 0.250 -4.213 1.00 55.54 C ATOM 106 SG CYS A 6 0.676 -1.303 -4.336 1.00 42.20 S ATOM 0 H CYS A 6 0.108 2.642 -3.616 1.00 71.31 H new ATOM 0 HA CYS A 6 1.237 0.387 -2.105 1.00 20.31 H new ATOM 0 HB2 CYS A 6 1.407 0.863 -5.089 1.00 55.54 H new ATOM 0 HB3 CYS A 6 2.685 0.019 -4.237 1.00 55.54 H new ATOM 111 N ILE A 7 3.088 1.911 -1.526 1.00 72.44 N ATOM 112 CA ILE A 7 4.193 2.786 -1.152 1.00 1.25 C ATOM 113 C ILE A 7 5.509 2.015 -1.095 1.00 25.11 C ATOM 114 O ILE A 7 5.538 0.803 -0.873 1.00 62.22 O ATOM 115 CB ILE A 7 3.943 3.456 0.212 1.00 4.32 C ATOM 116 CG1 ILE A 7 3.635 2.399 1.275 1.00 45.13 C ATOM 117 CG2 ILE A 7 2.805 4.459 0.107 1.00 23.30 C ATOM 118 CD1 ILE A 7 3.985 2.835 2.681 1.00 73.45 C ATOM 0 H ILE A 7 2.853 1.205 -0.829 1.00 72.44 H new ATOM 0 HA ILE A 7 4.260 3.557 -1.919 1.00 1.25 H new ATOM 0 HB ILE A 7 4.845 3.990 0.510 1.00 4.32 H new ATOM 0 HG12 ILE A 7 2.574 2.152 1.233 1.00 45.13 H new ATOM 0 HG13 ILE A 7 4.184 1.487 1.039 1.00 45.13 H new ATOM 0 HG21 ILE A 7 2.640 4.925 1.079 1.00 23.30 H new ATOM 0 HG22 ILE A 7 3.062 5.226 -0.624 1.00 23.30 H new ATOM 0 HG23 ILE A 7 1.896 3.947 -0.209 1.00 23.30 H new ATOM 0 HD11 ILE A 7 3.740 2.036 3.381 1.00 73.45 H new ATOM 0 HD12 ILE A 7 5.051 3.054 2.739 1.00 73.45 H new ATOM 0 HD13 ILE A 7 3.416 3.729 2.937 1.00 73.45 H new ATOM 130 N PRO A 8 6.623 2.733 -1.295 1.00 55.24 N ATOM 131 CA PRO A 8 7.962 2.137 -1.270 1.00 33.42 C ATOM 132 C PRO A 8 8.376 1.705 0.132 1.00 23.05 C ATOM 133 O PRO A 8 8.347 2.499 1.074 1.00 55.12 O ATOM 134 CB PRO A 8 8.864 3.271 -1.767 1.00 53.42 C ATOM 135 CG PRO A 8 8.122 4.518 -1.436 1.00 13.42 C ATOM 136 CD PRO A 8 6.663 4.179 -1.566 1.00 5.13 C ATOM 0 HA PRO A 8 8.018 1.233 -1.876 1.00 33.42 H new ATOM 0 HB2 PRO A 8 9.837 3.247 -1.276 1.00 53.42 H new ATOM 0 HB3 PRO A 8 9.046 3.191 -2.839 1.00 53.42 H new ATOM 0 HG2 PRO A 8 8.356 4.855 -0.426 1.00 13.42 H new ATOM 0 HG3 PRO A 8 8.397 5.327 -2.113 1.00 13.42 H new ATOM 0 HD2 PRO A 8 6.056 4.738 -0.854 1.00 5.13 H new ATOM 0 HD3 PRO A 8 6.283 4.412 -2.561 1.00 5.13 H new ATOM 144 N GLY A 9 8.765 0.440 0.268 1.00 1.21 N ATOM 145 CA GLY A 9 9.180 -0.075 1.559 1.00 22.13 C ATOM 146 C GLY A 9 10.678 -0.287 1.644 1.00 33.12 C ATOM 147 O GLY A 9 11.430 0.214 0.809 1.00 60.51 O ATOM 0 H GLY A 9 8.800 -0.237 -0.494 1.00 1.21 H new ATOM 0 HA2 GLY A 9 8.869 0.619 2.340 1.00 22.13 H new ATOM 0 HA3 GLY A 9 8.671 -1.020 1.751 1.00 22.13 H new ATOM 151 N MET A 10 11.113 -1.030 2.657 1.00 45.42 N ATOM 152 CA MET A 10 12.533 -1.306 2.847 1.00 43.43 C ATOM 153 C MET A 10 12.867 -2.736 2.437 1.00 33.12 C ATOM 154 O MET A 10 13.952 -3.004 1.915 1.00 31.40 O ATOM 155 CB MET A 10 12.925 -1.078 4.308 1.00 11.44 C ATOM 156 CG MET A 10 14.365 -0.620 4.486 1.00 53.14 C ATOM 157 SD MET A 10 15.545 -1.976 4.360 1.00 2.14 S ATOM 158 CE MET A 10 16.846 -1.206 3.400 1.00 61.01 C ATOM 0 H MET A 10 10.504 -1.451 3.358 1.00 45.42 H new ATOM 0 HA MET A 10 13.100 -0.623 2.214 1.00 43.43 H new ATOM 0 HB2 MET A 10 12.259 -0.333 4.743 1.00 11.44 H new ATOM 0 HB3 MET A 10 12.775 -2.003 4.865 1.00 11.44 H new ATOM 0 HG2 MET A 10 14.599 0.131 3.732 1.00 53.14 H new ATOM 0 HG3 MET A 10 14.472 -0.140 5.459 1.00 53.14 H new ATOM 0 HE1 MET A 10 17.651 -1.922 3.238 1.00 61.01 H new ATOM 0 HE2 MET A 10 16.447 -0.885 2.438 1.00 61.01 H new ATOM 0 HE3 MET A 10 17.233 -0.341 3.939 1.00 61.01 H new ATOM 168 N PHE A 11 11.934 -3.651 2.674 1.00 71.00 N ATOM 169 CA PHE A 11 12.132 -5.053 2.329 1.00 1.34 C ATOM 170 C PHE A 11 11.288 -5.441 1.119 1.00 74.35 C ATOM 171 O PHE A 11 11.747 -6.164 0.235 1.00 24.13 O ATOM 172 CB PHE A 11 11.778 -5.948 3.520 1.00 32.35 C ATOM 173 CG PHE A 11 12.383 -5.489 4.816 1.00 12.15 C ATOM 174 CD1 PHE A 11 11.739 -4.547 5.602 1.00 42.10 C ATOM 175 CD2 PHE A 11 13.598 -6.000 5.247 1.00 73.24 C ATOM 176 CE1 PHE A 11 12.293 -4.123 6.795 1.00 20.05 C ATOM 177 CE2 PHE A 11 14.156 -5.579 6.439 1.00 53.54 C ATOM 178 CZ PHE A 11 13.504 -4.640 7.213 1.00 44.00 C ATOM 0 H PHE A 11 11.032 -3.446 3.104 1.00 71.00 H new ATOM 0 HA PHE A 11 13.183 -5.194 2.076 1.00 1.34 H new ATOM 0 HB2 PHE A 11 10.694 -5.984 3.627 1.00 32.35 H new ATOM 0 HB3 PHE A 11 12.112 -6.965 3.312 1.00 32.35 H new ATOM 0 HD1 PHE A 11 10.793 -4.139 5.278 1.00 42.10 H new ATOM 0 HD2 PHE A 11 14.113 -6.734 4.645 1.00 73.24 H new ATOM 0 HE1 PHE A 11 11.780 -3.389 7.399 1.00 20.05 H new ATOM 0 HE2 PHE A 11 15.102 -5.985 6.765 1.00 53.54 H new ATOM 0 HZ PHE A 11 13.940 -4.310 8.144 1.00 44.00 H new ATOM 188 N ARG A 12 10.052 -4.954 1.087 1.00 73.03 N ATOM 189 CA ARG A 12 9.142 -5.249 -0.014 1.00 4.14 C ATOM 190 C ARG A 12 8.094 -4.153 -0.162 1.00 73.23 C ATOM 191 O ARG A 12 7.944 -3.300 0.713 1.00 31.20 O ATOM 192 CB ARG A 12 8.456 -6.599 0.213 1.00 22.23 C ATOM 193 CG ARG A 12 8.052 -6.841 1.658 1.00 63.14 C ATOM 194 CD ARG A 12 9.119 -7.615 2.413 1.00 24.14 C ATOM 195 NE ARG A 12 8.827 -9.044 2.464 1.00 73.53 N ATOM 196 CZ ARG A 12 9.522 -9.913 3.192 1.00 61.42 C ATOM 197 NH1 ARG A 12 10.544 -9.497 3.927 1.00 2.31 N ATOM 198 NH2 ARG A 12 9.192 -11.198 3.185 1.00 24.45 N ATOM 0 H ARG A 12 9.657 -4.353 1.811 1.00 73.03 H new ATOM 0 HA ARG A 12 9.726 -5.295 -0.933 1.00 4.14 H new ATOM 0 HB2 ARG A 12 7.569 -6.657 -0.418 1.00 22.23 H new ATOM 0 HB3 ARG A 12 9.127 -7.396 -0.106 1.00 22.23 H new ATOM 0 HG2 ARG A 12 7.876 -5.886 2.152 1.00 63.14 H new ATOM 0 HG3 ARG A 12 7.112 -7.393 1.687 1.00 63.14 H new ATOM 0 HD2 ARG A 12 10.086 -7.460 1.934 1.00 24.14 H new ATOM 0 HD3 ARG A 12 9.199 -7.225 3.428 1.00 24.14 H new ATOM 0 HE ARG A 12 8.046 -9.396 1.910 1.00 73.53 H new ATOM 0 HH11 ARG A 12 10.798 -8.509 3.935 1.00 2.31 H new ATOM 0 HH12 ARG A 12 11.076 -10.165 4.485 1.00 2.31 H new ATOM 0 HH21 ARG A 12 8.405 -11.519 2.621 1.00 24.45 H new ATOM 0 HH22 ARG A 12 9.725 -11.865 3.743 1.00 24.45 H new ATOM 212 N ALA A 13 7.370 -4.179 -1.277 1.00 21.30 N ATOM 213 CA ALA A 13 6.335 -3.187 -1.539 1.00 44.34 C ATOM 214 C ALA A 13 5.236 -3.248 -0.484 1.00 64.41 C ATOM 215 O ALA A 13 4.692 -4.315 -0.201 1.00 24.11 O ATOM 216 CB ALA A 13 5.748 -3.393 -2.928 1.00 4.21 C ATOM 0 H ALA A 13 7.482 -4.876 -2.013 1.00 21.30 H new ATOM 0 HA ALA A 13 6.793 -2.199 -1.492 1.00 44.34 H new ATOM 0 HB1 ALA A 13 4.976 -2.646 -3.111 1.00 4.21 H new ATOM 0 HB2 ALA A 13 6.536 -3.292 -3.675 1.00 4.21 H new ATOM 0 HB3 ALA A 13 5.311 -4.389 -2.994 1.00 4.21 H new ATOM 222 N TYR A 14 4.914 -2.096 0.094 1.00 22.04 N ATOM 223 CA TYR A 14 3.882 -2.019 1.122 1.00 21.25 C ATOM 224 C TYR A 14 2.617 -1.366 0.574 1.00 31.13 C ATOM 225 O TYR A 14 2.527 -0.141 0.479 1.00 65.31 O ATOM 226 CB TYR A 14 4.393 -1.232 2.330 1.00 12.33 C ATOM 227 CG TYR A 14 3.659 -1.550 3.614 1.00 14.32 C ATOM 228 CD1 TYR A 14 2.323 -1.209 3.776 1.00 72.44 C ATOM 229 CD2 TYR A 14 4.305 -2.191 4.663 1.00 65.00 C ATOM 230 CE1 TYR A 14 1.650 -1.496 4.946 1.00 0.20 C ATOM 231 CE2 TYR A 14 3.638 -2.484 5.838 1.00 42.54 C ATOM 232 CZ TYR A 14 2.310 -2.135 5.975 1.00 41.21 C ATOM 233 OH TYR A 14 1.644 -2.425 7.143 1.00 34.45 O ATOM 0 H TYR A 14 5.352 -1.203 -0.132 1.00 22.04 H new ATOM 0 HA TYR A 14 3.640 -3.035 1.435 1.00 21.25 H new ATOM 0 HB2 TYR A 14 5.454 -1.441 2.467 1.00 12.33 H new ATOM 0 HB3 TYR A 14 4.302 -0.166 2.124 1.00 12.33 H new ATOM 0 HD1 TYR A 14 1.801 -0.710 2.972 1.00 72.44 H new ATOM 0 HD2 TYR A 14 5.345 -2.465 4.559 1.00 65.00 H new ATOM 0 HE1 TYR A 14 0.611 -1.222 5.056 1.00 0.20 H new ATOM 0 HE2 TYR A 14 4.154 -2.984 6.645 1.00 42.54 H new ATOM 0 HH TYR A 14 2.253 -2.877 7.764 1.00 34.45 H new ATOM 243 N CYS A 15 1.641 -2.193 0.216 1.00 61.42 N ATOM 244 CA CYS A 15 0.378 -1.700 -0.322 1.00 72.42 C ATOM 245 C CYS A 15 -0.722 -1.760 0.731 1.00 24.52 C ATOM 246 O CYS A 15 -0.637 -2.524 1.694 1.00 35.13 O ATOM 247 CB CYS A 15 -0.031 -2.515 -1.550 1.00 71.54 C ATOM 248 SG CYS A 15 1.217 -2.537 -2.878 1.00 24.32 S ATOM 0 H CYS A 15 1.700 -3.209 0.289 1.00 61.42 H new ATOM 0 HA CYS A 15 0.519 -0.660 -0.616 1.00 72.42 H new ATOM 0 HB2 CYS A 15 -0.235 -3.540 -1.241 1.00 71.54 H new ATOM 0 HB3 CYS A 15 -0.962 -2.111 -1.948 1.00 71.54 H new ATOM 253 N TYR A 16 -1.758 -0.947 0.545 1.00 54.14 N ATOM 254 CA TYR A 16 -2.876 -0.905 1.480 1.00 11.44 C ATOM 255 C TYR A 16 -4.156 -0.457 0.780 1.00 52.03 C ATOM 256 O TYR A 16 -4.137 -0.091 -0.394 1.00 54.01 O ATOM 257 CB TYR A 16 -2.560 0.036 2.644 1.00 52.33 C ATOM 258 CG TYR A 16 -2.110 1.411 2.204 1.00 45.11 C ATOM 259 CD1 TYR A 16 -0.766 1.686 1.986 1.00 72.54 C ATOM 260 CD2 TYR A 16 -3.029 2.433 2.009 1.00 72.45 C ATOM 261 CE1 TYR A 16 -0.351 2.942 1.586 1.00 0.31 C ATOM 262 CE2 TYR A 16 -2.624 3.692 1.607 1.00 45.14 C ATOM 263 CZ TYR A 16 -1.284 3.940 1.398 1.00 70.03 C ATOM 264 OH TYR A 16 -0.874 5.192 0.998 1.00 21.41 O ATOM 0 H TYR A 16 -1.846 -0.308 -0.245 1.00 54.14 H new ATOM 0 HA TYR A 16 -3.030 -1.912 1.868 1.00 11.44 H new ATOM 0 HB2 TYR A 16 -3.446 0.136 3.271 1.00 52.33 H new ATOM 0 HB3 TYR A 16 -1.782 -0.412 3.262 1.00 52.33 H new ATOM 0 HD1 TYR A 16 -0.034 0.906 2.131 1.00 72.54 H new ATOM 0 HD2 TYR A 16 -4.079 2.241 2.174 1.00 72.45 H new ATOM 0 HE1 TYR A 16 0.698 3.141 1.422 1.00 0.31 H new ATOM 0 HE2 TYR A 16 -3.352 4.476 1.458 1.00 45.14 H new ATOM 0 HH TYR A 16 -0.062 5.112 0.455 1.00 21.41 H new ATOM 274 N MET A 17 -5.264 -0.486 1.512 1.00 62.01 N ATOM 275 CA MET A 17 -6.552 -0.081 0.965 1.00 42.23 C ATOM 276 C MET A 17 -6.978 1.275 1.520 1.00 72.22 C ATOM 277 O MET A 17 -7.569 1.358 2.596 1.00 2.33 O ATOM 278 CB MET A 17 -7.619 -1.131 1.281 1.00 52.13 C ATOM 279 CG MET A 17 -7.686 -2.257 0.261 1.00 11.14 C ATOM 280 SD MET A 17 -8.397 -1.731 -1.311 1.00 23.12 S ATOM 281 CE MET A 17 -9.363 -3.175 -1.743 1.00 22.10 C ATOM 0 H MET A 17 -5.295 -0.786 2.486 1.00 62.01 H new ATOM 0 HA MET A 17 -6.446 0.005 -0.116 1.00 42.23 H new ATOM 0 HB2 MET A 17 -7.419 -1.555 2.265 1.00 52.13 H new ATOM 0 HB3 MET A 17 -8.592 -0.643 1.336 1.00 52.13 H new ATOM 0 HG2 MET A 17 -6.682 -2.646 0.089 1.00 11.14 H new ATOM 0 HG3 MET A 17 -8.280 -3.075 0.668 1.00 11.14 H new ATOM 0 HE1 MET A 17 -9.866 -3.005 -2.695 1.00 22.10 H new ATOM 0 HE2 MET A 17 -8.706 -4.040 -1.829 1.00 22.10 H new ATOM 0 HE3 MET A 17 -10.107 -3.360 -0.968 1.00 22.10 H new ATOM 291 N ASP A 18 -6.670 2.335 0.780 1.00 44.22 N ATOM 292 CA ASP A 18 -7.020 3.688 1.197 1.00 64.02 C ATOM 293 C ASP A 18 -8.515 3.941 1.021 1.00 5.40 C ATOM 294 O ASP A 18 -8.924 4.727 0.166 1.00 41.52 O ATOM 295 CB ASP A 18 -6.219 4.716 0.400 1.00 10.22 C ATOM 296 CG ASP A 18 -6.585 6.143 0.759 1.00 53.03 C ATOM 297 OD1 ASP A 18 -6.627 6.458 1.967 1.00 33.11 O ATOM 298 OD2 ASP A 18 -6.829 6.942 -0.168 1.00 24.12 O ATOM 0 H ASP A 18 -6.178 2.283 -0.112 1.00 44.22 H new ATOM 0 HA ASP A 18 -6.774 3.790 2.254 1.00 64.02 H new ATOM 0 HB2 ASP A 18 -5.155 4.561 0.579 1.00 10.22 H new ATOM 0 HB3 ASP A 18 -6.389 4.558 -0.665 1.00 10.22 H new TER 303 ASP A 18