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= 0.419 (180deg=-0.503) 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 -9.198 3.448 1.815 1.00 55.43 N ATOM 2 CA GLY A 1 -10.635 3.502 1.617 1.00 11.21 C ATOM 3 C GLY A 1 -11.108 2.555 0.533 1.00 63.31 C ATOM 4 O GLY A 1 -11.004 1.336 0.673 1.00 33.41 O ATOM 0 H2 GLY A 1 -8.974 2.740 2.544 1.00 55.43 H new ATOM 0 HA2 GLY A 1 -11.137 3.257 2.553 1.00 11.21 H new ATOM 0 HA3 GLY A 1 -10.925 4.520 1.357 1.00 11.21 H new ATOM 8 N ARG A 2 -11.630 3.114 -0.554 1.00 72.31 N ATOM 9 CA ARG A 2 -12.123 2.312 -1.666 1.00 32.40 C ATOM 10 C ARG A 2 -11.112 2.287 -2.809 1.00 33.05 C ATOM 11 O ARG A 2 -11.475 2.429 -3.976 1.00 41.45 O ATOM 12 CB ARG A 2 -13.459 2.862 -2.166 1.00 12.31 C ATOM 13 CG ARG A 2 -14.652 2.404 -1.343 1.00 43.15 C ATOM 14 CD ARG A 2 -15.297 3.565 -0.603 1.00 45.02 C ATOM 15 NE ARG A 2 -16.245 3.111 0.411 1.00 3.41 N ATOM 16 CZ ARG A 2 -15.880 2.605 1.584 1.00 52.25 C ATOM 17 NH1 ARG A 2 -14.595 2.492 1.890 1.00 41.35 N ATOM 18 NH2 ARG A 2 -16.802 2.212 2.454 1.00 63.45 N ATOM 0 H ARG A 2 -11.722 4.121 -0.688 1.00 72.31 H new ATOM 0 HA ARG A 2 -12.268 1.292 -1.309 1.00 32.40 H new ATOM 0 HB2 ARG A 2 -13.420 3.951 -2.158 1.00 12.31 H new ATOM 0 HB3 ARG A 2 -13.604 2.556 -3.202 1.00 12.31 H new ATOM 0 HG2 ARG A 2 -15.387 1.934 -1.996 1.00 43.15 H new ATOM 0 HG3 ARG A 2 -14.332 1.647 -0.627 1.00 43.15 H new ATOM 0 HD2 ARG A 2 -14.522 4.168 -0.130 1.00 45.02 H new ATOM 0 HD3 ARG A 2 -15.811 4.209 -1.317 1.00 45.02 H new ATOM 0 HE ARG A 2 -17.242 3.187 0.208 1.00 3.41 H new ATOM 0 HH11 ARG A 2 -13.884 2.794 1.224 1.00 41.35 H new ATOM 0 HH12 ARG A 2 -14.318 2.103 2.791 1.00 41.35 H new ATOM 0 HH21 ARG A 2 -17.792 2.298 2.222 1.00 63.45 H new ATOM 0 HH22 ARG A 2 -16.521 1.824 3.354 1.00 63.45 H new ATOM 32 N TYR A 3 -9.842 2.108 -2.465 1.00 31.20 N ATOM 33 CA TYR A 3 -8.777 2.067 -3.460 1.00 55.00 C ATOM 34 C TYR A 3 -7.530 1.391 -2.898 1.00 54.15 C ATOM 35 O TYR A 3 -7.262 1.457 -1.698 1.00 71.21 O ATOM 36 CB TYR A 3 -8.435 3.483 -3.929 1.00 60.54 C ATOM 37 CG TYR A 3 -7.247 3.541 -4.861 1.00 15.42 C ATOM 38 CD1 TYR A 3 -7.257 2.866 -6.075 1.00 53.11 C ATOM 39 CD2 TYR A 3 -6.111 4.270 -4.527 1.00 71.41 C ATOM 40 CE1 TYR A 3 -6.174 2.915 -6.930 1.00 13.05 C ATOM 41 CE2 TYR A 3 -5.024 4.326 -5.377 1.00 23.13 C ATOM 42 CZ TYR A 3 -5.060 3.648 -6.576 1.00 4.52 C ATOM 43 OH TYR A 3 -3.976 3.700 -7.424 1.00 71.41 O ATOM 0 H TYR A 3 -9.524 1.989 -1.503 1.00 31.20 H new ATOM 0 HA TYR A 3 -9.131 1.484 -4.310 1.00 55.00 H new ATOM 0 HB2 TYR A 3 -9.303 3.909 -4.433 1.00 60.54 H new ATOM 0 HB3 TYR A 3 -8.234 4.107 -3.058 1.00 60.54 H new ATOM 0 HD1 TYR A 3 -8.128 2.292 -6.355 1.00 53.11 H new ATOM 0 HD2 TYR A 3 -6.078 4.801 -3.587 1.00 71.41 H new ATOM 0 HE1 TYR A 3 -6.199 2.383 -7.870 1.00 13.05 H new ATOM 0 HE2 TYR A 3 -4.150 4.898 -5.103 1.00 23.13 H new ATOM 0 HH TYR A 3 -3.276 4.259 -7.026 1.00 71.41 H new ATOM 53 N ARG A 4 -6.773 0.740 -3.774 1.00 40.15 N ATOM 54 CA ARG A 4 -5.555 0.051 -3.368 1.00 13.22 C ATOM 55 C ARG A 4 -4.321 0.885 -3.698 1.00 1.23 C ATOM 56 O ARG A 4 -4.040 1.159 -4.866 1.00 12.24 O ATOM 57 CB ARG A 4 -5.461 -1.313 -4.056 1.00 3.33 C ATOM 58 CG ARG A 4 -4.556 -2.298 -3.334 1.00 24.34 C ATOM 59 CD ARG A 4 -5.317 -3.540 -2.900 1.00 63.21 C ATOM 60 NE ARG A 4 -4.450 -4.511 -2.236 1.00 53.11 N ATOM 61 CZ ARG A 4 -4.892 -5.632 -1.682 1.00 43.34 C ATOM 62 NH1 ARG A 4 -6.185 -5.925 -1.709 1.00 64.22 N ATOM 63 NH2 ARG A 4 -4.042 -6.466 -1.097 1.00 71.31 N ATOM 0 H ARG A 4 -6.982 0.675 -4.770 1.00 40.15 H new ATOM 0 HA ARG A 4 -5.594 -0.096 -2.289 1.00 13.22 H new ATOM 0 HB2 ARG A 4 -6.461 -1.741 -4.134 1.00 3.33 H new ATOM 0 HB3 ARG A 4 -5.094 -1.173 -5.073 1.00 3.33 H new ATOM 0 HG2 ARG A 4 -3.733 -2.585 -3.989 1.00 24.34 H new ATOM 0 HG3 ARG A 4 -4.116 -1.816 -2.461 1.00 24.34 H new ATOM 0 HD2 ARG A 4 -6.123 -3.253 -2.225 1.00 63.21 H new ATOM 0 HD3 ARG A 4 -5.780 -4.004 -3.771 1.00 63.21 H new ATOM 0 HE ARG A 4 -3.450 -4.316 -2.196 1.00 53.11 H new ATOM 0 HH11 ARG A 4 -6.843 -5.287 -2.157 1.00 64.22 H new ATOM 0 HH12 ARG A 4 -6.521 -6.788 -1.282 1.00 64.22 H new ATOM 0 HH21 ARG A 4 -3.046 -6.246 -1.073 1.00 71.31 H new ATOM 0 HH22 ARG A 4 -4.384 -7.328 -0.672 1.00 71.31 H new ATOM 77 N ARG A 5 -3.589 1.286 -2.664 1.00 53.12 N ATOM 78 CA ARG A 5 -2.386 2.091 -2.845 1.00 2.24 C ATOM 79 C ARG A 5 -1.132 1.255 -2.610 1.00 52.32 C ATOM 80 O ARG A 5 -1.192 0.182 -2.010 1.00 14.45 O ATOM 81 CB ARG A 5 -2.400 3.288 -1.894 1.00 2.11 C ATOM 82 CG ARG A 5 -3.668 4.122 -1.980 1.00 53.31 C ATOM 83 CD ARG A 5 -3.462 5.511 -1.398 1.00 54.03 C ATOM 84 NE ARG A 5 -2.644 6.353 -2.270 1.00 31.22 N ATOM 85 CZ ARG A 5 -3.124 7.002 -3.325 1.00 30.54 C ATOM 86 NH1 ARG A 5 -4.410 6.910 -3.638 1.00 2.13 N ATOM 87 NH2 ARG A 5 -2.316 7.748 -4.069 1.00 10.01 N ATOM 0 H ARG A 5 -3.808 1.067 -1.692 1.00 53.12 H new ATOM 0 HA ARG A 5 -2.373 2.453 -3.873 1.00 2.24 H new ATOM 0 HB2 ARG A 5 -2.280 2.930 -0.872 1.00 2.11 H new ATOM 0 HB3 ARG A 5 -1.542 3.924 -2.112 1.00 2.11 H new ATOM 0 HG2 ARG A 5 -3.980 4.205 -3.021 1.00 53.31 H new ATOM 0 HG3 ARG A 5 -4.473 3.618 -1.445 1.00 53.31 H new ATOM 0 HD2 ARG A 5 -4.431 5.985 -1.240 1.00 54.03 H new ATOM 0 HD3 ARG A 5 -2.985 5.428 -0.422 1.00 54.03 H new ATOM 0 HE ARG A 5 -1.651 6.447 -2.057 1.00 31.22 H new ATOM 0 HH11 ARG A 5 -5.034 6.339 -3.068 1.00 2.13 H new ATOM 0 HH12 ARG A 5 -4.775 7.410 -4.449 1.00 2.13 H new ATOM 0 HH21 ARG A 5 -1.327 7.823 -3.830 1.00 10.01 H new ATOM 0 HH22 ARG A 5 -2.684 8.246 -4.879 1.00 10.01 H new ATOM 101 N CYS A 6 0.003 1.752 -3.089 1.00 13.15 N ATOM 102 CA CYS A 6 1.271 1.053 -2.932 1.00 13.41 C ATOM 103 C CYS A 6 2.399 2.032 -2.618 1.00 11.11 C ATOM 104 O CYS A 6 2.711 2.911 -3.420 1.00 74.50 O ATOM 105 CB CYS A 6 1.605 0.267 -4.203 1.00 71.23 C ATOM 106 SG CYS A 6 0.643 -1.268 -4.402 1.00 21.24 S ATOM 0 H CYS A 6 0.070 2.638 -3.590 1.00 13.15 H new ATOM 0 HA CYS A 6 1.172 0.359 -2.097 1.00 13.41 H new ATOM 0 HB2 CYS A 6 1.432 0.906 -5.069 1.00 71.23 H new ATOM 0 HB3 CYS A 6 2.667 0.020 -4.196 1.00 71.23 H new ATOM 111 N ILE A 7 3.003 1.872 -1.446 1.00 31.21 N ATOM 112 CA ILE A 7 4.096 2.741 -1.026 1.00 3.54 C ATOM 113 C ILE A 7 5.419 1.984 -0.993 1.00 71.52 C ATOM 114 O ILE A 7 5.461 0.765 -0.826 1.00 73.20 O ATOM 115 CB ILE A 7 3.830 3.347 0.365 1.00 23.20 C ATOM 116 CG1 ILE A 7 3.520 2.242 1.377 1.00 12.34 C ATOM 117 CG2 ILE A 7 2.685 4.347 0.298 1.00 73.34 C ATOM 118 CD1 ILE A 7 3.667 2.682 2.816 1.00 71.32 C ATOM 0 H ILE A 7 2.755 1.149 -0.770 1.00 31.21 H new ATOM 0 HA ILE A 7 4.159 3.546 -1.759 1.00 3.54 H new ATOM 0 HB ILE A 7 4.727 3.873 0.693 1.00 23.20 H new ATOM 0 HG12 ILE A 7 2.502 1.888 1.216 1.00 12.34 H new ATOM 0 HG13 ILE A 7 4.184 1.397 1.194 1.00 12.34 H new ATOM 0 HG21 ILE A 7 2.510 4.766 1.289 1.00 73.34 H new ATOM 0 HG22 ILE A 7 2.942 5.148 -0.395 1.00 73.34 H new ATOM 0 HG23 ILE A 7 1.782 3.844 -0.048 1.00 73.34 H new ATOM 0 HD11 ILE A 7 3.432 1.848 3.477 1.00 71.32 H new ATOM 0 HD12 ILE A 7 4.692 3.008 2.994 1.00 71.32 H new ATOM 0 HD13 ILE A 7 2.984 3.507 3.016 1.00 71.32 H new ATOM 130 N PRO A 8 6.527 2.722 -1.155 1.00 60.14 N ATOM 131 CA PRO A 8 7.872 2.141 -1.145 1.00 33.44 C ATOM 132 C PRO A 8 8.284 1.652 0.239 1.00 31.55 C ATOM 133 O PRO A 8 8.239 2.402 1.213 1.00 53.14 O ATOM 134 CB PRO A 8 8.764 3.306 -1.587 1.00 1.10 C ATOM 135 CG PRO A 8 8.005 4.531 -1.204 1.00 0.55 C ATOM 136 CD PRO A 8 6.551 4.181 -1.359 1.00 22.33 C ATOM 0 HA PRO A 8 7.941 1.263 -1.788 1.00 33.44 H new ATOM 0 HB2 PRO A 8 9.735 3.271 -1.093 1.00 1.10 H new ATOM 0 HB3 PRO A 8 8.952 3.276 -2.660 1.00 1.10 H new ATOM 0 HG2 PRO A 8 8.229 4.824 -0.178 1.00 0.55 H new ATOM 0 HG3 PRO A 8 8.274 5.373 -1.842 1.00 0.55 H new ATOM 0 HD2 PRO A 8 5.933 4.699 -0.626 1.00 22.33 H new ATOM 0 HD3 PRO A 8 6.175 4.455 -2.345 1.00 22.33 H new ATOM 144 N GLY A 9 8.684 0.387 0.319 1.00 61.42 N ATOM 145 CA GLY A 9 9.096 -0.182 1.589 1.00 34.24 C ATOM 146 C GLY A 9 10.602 -0.313 1.703 1.00 22.54 C ATOM 147 O GLY A 9 11.340 0.168 0.844 1.00 13.03 O ATOM 0 H GLY A 9 8.730 -0.254 -0.473 1.00 61.42 H new ATOM 0 HA2 GLY A 9 8.726 0.444 2.401 1.00 34.24 H new ATOM 0 HA3 GLY A 9 8.639 -1.164 1.709 1.00 34.24 H new ATOM 151 N MET A 10 11.060 -0.962 2.770 1.00 71.23 N ATOM 152 CA MET A 10 12.487 -1.154 2.992 1.00 32.54 C ATOM 153 C MET A 10 12.922 -2.551 2.563 1.00 1.34 C ATOM 154 O MET A 10 14.086 -2.774 2.223 1.00 74.23 O ATOM 155 CB MET A 10 12.829 -0.930 4.468 1.00 40.43 C ATOM 156 CG MET A 10 14.233 -0.392 4.691 1.00 11.11 C ATOM 157 SD MET A 10 14.348 0.665 6.149 1.00 42.45 S ATOM 158 CE MET A 10 16.121 0.714 6.393 1.00 72.01 C ATOM 0 H MET A 10 10.463 -1.363 3.493 1.00 71.23 H new ATOM 0 HA MET A 10 13.025 -0.425 2.386 1.00 32.54 H new ATOM 0 HB2 MET A 10 12.109 -0.233 4.898 1.00 40.43 H new ATOM 0 HB3 MET A 10 12.720 -1.872 5.005 1.00 40.43 H new ATOM 0 HG2 MET A 10 14.925 -1.227 4.797 1.00 11.11 H new ATOM 0 HG3 MET A 10 14.546 0.172 3.812 1.00 11.11 H new ATOM 0 HE1 MET A 10 16.352 1.331 7.261 1.00 72.01 H new ATOM 0 HE2 MET A 10 16.494 -0.297 6.557 1.00 72.01 H new ATOM 0 HE3 MET A 10 16.598 1.137 5.509 1.00 72.01 H new ATOM 168 N PHE A 11 11.983 -3.490 2.582 1.00 42.15 N ATOM 169 CA PHE A 11 12.270 -4.867 2.197 1.00 50.13 C ATOM 170 C PHE A 11 11.431 -5.281 0.990 1.00 71.43 C ATOM 171 O PHE A 11 11.913 -5.970 0.092 1.00 11.32 O ATOM 172 CB PHE A 11 12.000 -5.815 3.367 1.00 22.33 C ATOM 173 CG PHE A 11 12.643 -5.377 4.653 1.00 21.01 C ATOM 174 CD1 PHE A 11 12.007 -4.472 5.488 1.00 11.10 C ATOM 175 CD2 PHE A 11 13.883 -5.870 5.026 1.00 33.00 C ATOM 176 CE1 PHE A 11 12.595 -4.066 6.672 1.00 70.25 C ATOM 177 CE2 PHE A 11 14.476 -5.468 6.208 1.00 4.20 C ATOM 178 CZ PHE A 11 13.833 -4.565 7.031 1.00 51.13 C ATOM 0 H PHE A 11 11.016 -3.323 2.860 1.00 42.15 H new ATOM 0 HA PHE A 11 13.324 -4.928 1.925 1.00 50.13 H new ATOM 0 HB2 PHE A 11 10.924 -5.897 3.517 1.00 22.33 H new ATOM 0 HB3 PHE A 11 12.362 -6.810 3.109 1.00 22.33 H new ATOM 0 HD1 PHE A 11 11.040 -4.079 5.211 1.00 11.10 H new ATOM 0 HD2 PHE A 11 14.392 -6.576 4.386 1.00 33.00 H new ATOM 0 HE1 PHE A 11 12.088 -3.361 7.314 1.00 70.25 H new ATOM 0 HE2 PHE A 11 15.443 -5.860 6.488 1.00 4.20 H new ATOM 0 HZ PHE A 11 14.297 -4.249 7.954 1.00 51.13 H new ATOM 188 N ARG A 12 10.172 -4.852 0.978 1.00 42.10 N ATOM 189 CA ARG A 12 9.266 -5.179 -0.115 1.00 1.52 C ATOM 190 C ARG A 12 8.168 -4.127 -0.243 1.00 51.42 C ATOM 191 O ARG A 12 7.990 -3.290 0.642 1.00 54.24 O ATOM 192 CB ARG A 12 8.642 -6.559 0.106 1.00 43.05 C ATOM 193 CG ARG A 12 8.266 -6.833 1.552 1.00 71.12 C ATOM 194 CD ARG A 12 9.318 -7.679 2.252 1.00 31.01 C ATOM 195 NE ARG A 12 9.113 -7.725 3.697 1.00 64.53 N ATOM 196 CZ ARG A 12 8.114 -8.381 4.276 1.00 43.23 C ATOM 197 NH1 ARG A 12 7.234 -9.044 3.538 1.00 63.54 N ATOM 198 NH2 ARG A 12 7.993 -8.377 5.598 1.00 75.33 N ATOM 0 H ARG A 12 9.758 -4.278 1.712 1.00 42.10 H new ATOM 0 HA ARG A 12 9.843 -5.193 -1.040 1.00 1.52 H new ATOM 0 HB2 ARG A 12 7.751 -6.649 -0.515 1.00 43.05 H new ATOM 0 HB3 ARG A 12 9.343 -7.323 -0.229 1.00 43.05 H new ATOM 0 HG2 ARG A 12 8.145 -5.889 2.083 1.00 71.12 H new ATOM 0 HG3 ARG A 12 7.304 -7.344 1.588 1.00 71.12 H new ATOM 0 HD2 ARG A 12 9.294 -8.692 1.850 1.00 31.01 H new ATOM 0 HD3 ARG A 12 10.308 -7.275 2.039 1.00 31.01 H new ATOM 0 HE ARG A 12 9.773 -7.226 4.294 1.00 64.53 H new ATOM 0 HH11 ARG A 12 7.323 -9.051 2.522 1.00 63.54 H new ATOM 0 HH12 ARG A 12 6.468 -9.547 3.986 1.00 63.54 H new ATOM 0 HH21 ARG A 12 8.668 -7.870 6.170 1.00 75.33 H new ATOM 0 HH22 ARG A 12 7.225 -8.881 6.041 1.00 75.33 H new ATOM 212 N ALA A 13 7.434 -4.177 -1.350 1.00 1.42 N ATOM 213 CA ALA A 13 6.353 -3.231 -1.592 1.00 74.14 C ATOM 214 C ALA A 13 5.274 -3.342 -0.521 1.00 12.04 C ATOM 215 O ALA A 13 4.864 -4.443 -0.152 1.00 10.53 O ATOM 216 CB ALA A 13 5.754 -3.456 -2.973 1.00 71.23 C ATOM 0 H ALA A 13 7.569 -4.863 -2.093 1.00 1.42 H new ATOM 0 HA ALA A 13 6.769 -2.224 -1.547 1.00 74.14 H new ATOM 0 HB1 ALA A 13 4.947 -2.742 -3.140 1.00 71.23 H new ATOM 0 HB2 ALA A 13 6.525 -3.317 -3.731 1.00 71.23 H new ATOM 0 HB3 ALA A 13 5.360 -4.470 -3.038 1.00 71.23 H new ATOM 222 N TYR A 14 4.818 -2.197 -0.025 1.00 14.01 N ATOM 223 CA TYR A 14 3.789 -2.168 1.006 1.00 61.15 C ATOM 224 C TYR A 14 2.521 -1.492 0.492 1.00 23.33 C ATOM 225 O TYR A 14 2.430 -0.265 0.453 1.00 71.11 O ATOM 226 CB TYR A 14 4.302 -1.436 2.248 1.00 22.50 C ATOM 227 CG TYR A 14 3.595 -1.838 3.524 1.00 74.34 C ATOM 228 CD1 TYR A 14 2.280 -1.457 3.760 1.00 13.14 C ATOM 229 CD2 TYR A 14 4.243 -2.597 4.489 1.00 31.40 C ATOM 230 CE1 TYR A 14 1.631 -1.821 4.925 1.00 5.43 C ATOM 231 CE2 TYR A 14 3.602 -2.967 5.657 1.00 61.33 C ATOM 232 CZ TYR A 14 2.296 -2.577 5.869 1.00 64.41 C ATOM 233 OH TYR A 14 1.652 -2.942 7.029 1.00 14.24 O ATOM 0 H TYR A 14 5.145 -1.277 -0.321 1.00 14.01 H new ATOM 0 HA TYR A 14 3.548 -3.197 1.272 1.00 61.15 H new ATOM 0 HB2 TYR A 14 5.369 -1.628 2.358 1.00 22.50 H new ATOM 0 HB3 TYR A 14 4.185 -0.362 2.101 1.00 22.50 H new ATOM 0 HD1 TYR A 14 1.757 -0.867 3.022 1.00 13.14 H new ATOM 0 HD2 TYR A 14 5.265 -2.904 4.325 1.00 31.40 H new ATOM 0 HE1 TYR A 14 0.609 -1.515 5.096 1.00 5.43 H new ATOM 0 HE2 TYR A 14 4.120 -3.557 6.398 1.00 61.33 H new ATOM 0 HH TYR A 14 2.258 -3.472 7.587 1.00 14.24 H new ATOM 243 N CYS A 15 1.544 -2.302 0.100 1.00 30.50 N ATOM 244 CA CYS A 15 0.281 -1.786 -0.412 1.00 42.42 C ATOM 245 C CYS A 15 -0.814 -1.880 0.647 1.00 23.10 C ATOM 246 O CYS A 15 -0.736 -2.696 1.565 1.00 62.41 O ATOM 247 CB CYS A 15 -0.140 -2.555 -1.665 1.00 53.11 C ATOM 248 SG CYS A 15 1.116 -2.571 -2.984 1.00 35.13 S ATOM 0 H CYS A 15 1.603 -3.320 0.127 1.00 30.50 H new ATOM 0 HA CYS A 15 0.425 -0.737 -0.670 1.00 42.42 H new ATOM 0 HB2 CYS A 15 -0.372 -3.583 -1.387 1.00 53.11 H new ATOM 0 HB3 CYS A 15 -1.057 -2.116 -2.057 1.00 53.11 H new ATOM 253 N TYR A 16 -1.834 -1.039 0.510 1.00 23.43 N ATOM 254 CA TYR A 16 -2.943 -1.024 1.457 1.00 51.42 C ATOM 255 C TYR A 16 -4.219 -0.510 0.795 1.00 13.13 C ATOM 256 O TYR A 16 -4.200 -0.079 -0.359 1.00 13.41 O ATOM 257 CB TYR A 16 -2.599 -0.158 2.668 1.00 23.33 C ATOM 258 CG TYR A 16 -2.131 1.233 2.304 1.00 0.21 C ATOM 259 CD1 TYR A 16 -3.042 2.266 2.110 1.00 4.23 C ATOM 260 CD2 TYR A 16 -0.779 1.515 2.153 1.00 60.13 C ATOM 261 CE1 TYR A 16 -2.617 3.538 1.775 1.00 1.40 C ATOM 262 CE2 TYR A 16 -0.347 2.785 1.821 1.00 35.01 C ATOM 263 CZ TYR A 16 -1.269 3.792 1.633 1.00 40.33 C ATOM 264 OH TYR A 16 -0.844 5.058 1.301 1.00 21.34 O ATOM 0 H TYR A 16 -1.916 -0.360 -0.247 1.00 23.43 H new ATOM 0 HA TYR A 16 -3.115 -2.048 1.790 1.00 51.42 H new ATOM 0 HB2 TYR A 16 -3.477 -0.081 3.310 1.00 23.33 H new ATOM 0 HB3 TYR A 16 -1.821 -0.653 3.249 1.00 23.33 H new ATOM 0 HD1 TYR A 16 -4.098 2.071 2.223 1.00 4.23 H new ATOM 0 HD2 TYR A 16 -0.053 0.728 2.298 1.00 60.13 H new ATOM 0 HE1 TYR A 16 -3.337 4.329 1.625 1.00 1.40 H new ATOM 0 HE2 TYR A 16 0.708 2.987 1.709 1.00 35.01 H new ATOM 0 HH TYR A 16 0.134 5.069 1.241 1.00 21.34 H new ATOM 274 N MET A 17 -5.322 -0.554 1.533 1.00 53.41 N ATOM 275 CA MET A 17 -6.604 -0.090 1.019 1.00 75.45 C ATOM 276 C MET A 17 -6.939 1.295 1.561 1.00 33.12 C ATOM 277 O MET A 17 -7.518 1.427 2.640 1.00 55.35 O ATOM 278 CB MET A 17 -7.714 -1.076 1.388 1.00 24.01 C ATOM 279 CG MET A 17 -7.914 -2.179 0.361 1.00 72.24 C ATOM 280 SD MET A 17 -9.343 -3.217 0.725 1.00 44.30 S ATOM 281 CE MET A 17 -9.468 -4.166 -0.788 1.00 34.12 C ATOM 0 H MET A 17 -5.354 -0.907 2.490 1.00 53.41 H new ATOM 0 HA MET A 17 -6.529 -0.028 -0.067 1.00 75.45 H new ATOM 0 HB2 MET A 17 -7.482 -1.527 2.353 1.00 24.01 H new ATOM 0 HB3 MET A 17 -8.649 -0.529 1.508 1.00 24.01 H new ATOM 0 HG2 MET A 17 -8.036 -1.733 -0.626 1.00 72.24 H new ATOM 0 HG3 MET A 17 -7.019 -2.800 0.322 1.00 72.24 H new ATOM 0 HE1 MET A 17 -10.309 -4.856 -0.716 1.00 34.12 H new ATOM 0 HE2 MET A 17 -9.623 -3.491 -1.629 1.00 34.12 H new ATOM 0 HE3 MET A 17 -8.548 -4.730 -0.941 1.00 34.12 H new ATOM 291 N ASP A 18 -6.569 2.326 0.808 1.00 13.24 N ATOM 292 CA ASP A 18 -6.832 3.701 1.214 1.00 14.15 C ATOM 293 C ASP A 18 -8.298 4.062 1.002 1.00 21.10 C ATOM 294 O ASP A 18 -8.617 5.032 0.314 1.00 74.00 O ATOM 295 CB ASP A 18 -5.939 4.666 0.429 1.00 21.13 C ATOM 296 CG ASP A 18 -5.914 6.055 1.038 1.00 2.41 C ATOM 297 OD1 ASP A 18 -5.964 6.159 2.280 1.00 33.11 O ATOM 298 OD2 ASP A 18 -5.844 7.038 0.269 1.00 23.30 O ATOM 0 H ASP A 18 -6.086 2.235 -0.086 1.00 13.24 H new ATOM 0 HA ASP A 18 -6.606 3.788 2.277 1.00 14.15 H new ATOM 0 HB2 ASP A 18 -4.924 4.270 0.393 1.00 21.13 H new ATOM 0 HB3 ASP A 18 -6.293 4.730 -0.600 1.00 21.13 H new