USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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= 0.709 (180deg=-0.478) 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 -161:sc= 0 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.353 3.313 1.905 1.00 4.53 N ATOM 2 CA GLY A 1 -10.787 3.191 1.723 1.00 54.42 C ATOM 3 C GLY A 1 -11.151 2.310 0.545 1.00 25.00 C ATOM 4 O GLY A 1 -10.860 1.112 0.543 1.00 23.43 O ATOM 0 H2 GLY A 1 -9.020 2.569 2.551 1.00 4.53 H new ATOM 0 HA2 GLY A 1 -11.231 2.781 2.630 1.00 54.42 H new ATOM 0 HA3 GLY A 1 -11.217 4.182 1.578 1.00 54.42 H new ATOM 8 N ARG A 2 -11.788 2.900 -0.460 1.00 44.41 N ATOM 9 CA ARG A 2 -12.195 2.158 -1.648 1.00 51.20 C ATOM 10 C ARG A 2 -11.165 2.315 -2.764 1.00 64.13 C ATOM 11 O ARG A 2 -11.512 2.624 -3.904 1.00 64.24 O ATOM 12 CB ARG A 2 -13.565 2.639 -2.132 1.00 32.12 C ATOM 13 CG ARG A 2 -14.728 2.004 -1.389 1.00 54.34 C ATOM 14 CD ARG A 2 -15.017 0.602 -1.903 1.00 50.42 C ATOM 15 NE ARG A 2 -16.424 0.426 -2.256 1.00 60.10 N ATOM 16 CZ ARG A 2 -17.393 0.272 -1.359 1.00 15.44 C ATOM 17 NH1 ARG A 2 -17.108 0.270 -0.064 1.00 35.31 N ATOM 18 NH2 ARG A 2 -18.648 0.118 -1.759 1.00 20.04 N ATOM 0 H ARG A 2 -12.034 3.890 -0.476 1.00 44.41 H new ATOM 0 HA ARG A 2 -12.262 1.103 -1.383 1.00 51.20 H new ATOM 0 HB2 ARG A 2 -13.621 3.722 -2.021 1.00 32.12 H new ATOM 0 HB3 ARG A 2 -13.662 2.422 -3.196 1.00 32.12 H new ATOM 0 HG2 ARG A 2 -14.502 1.963 -0.324 1.00 54.34 H new ATOM 0 HG3 ARG A 2 -15.617 2.625 -1.503 1.00 54.34 H new ATOM 0 HD2 ARG A 2 -14.397 0.401 -2.776 1.00 50.42 H new ATOM 0 HD3 ARG A 2 -14.741 -0.127 -1.141 1.00 50.42 H new ATOM 0 HE ARG A 2 -16.676 0.421 -3.244 1.00 60.10 H new ATOM 0 HH11 ARG A 2 -16.143 0.387 0.246 1.00 35.31 H new ATOM 0 HH12 ARG A 2 -17.853 0.152 0.622 1.00 35.31 H new ATOM 0 HH21 ARG A 2 -18.870 0.118 -2.755 1.00 20.04 H new ATOM 0 HH22 ARG A 2 -19.392 -0.000 -1.071 1.00 20.04 H new ATOM 32 N TYR A 3 -9.899 2.097 -2.427 1.00 54.23 N ATOM 33 CA TYR A 3 -8.819 2.216 -3.401 1.00 64.21 C ATOM 34 C TYR A 3 -7.565 1.496 -2.913 1.00 73.42 C ATOM 35 O TYR A 3 -7.307 1.421 -1.712 1.00 41.33 O ATOM 36 CB TYR A 3 -8.504 3.689 -3.666 1.00 71.20 C ATOM 37 CG TYR A 3 -7.281 3.901 -4.530 1.00 44.54 C ATOM 38 CD1 TYR A 3 -7.215 3.378 -5.815 1.00 33.01 C ATOM 39 CD2 TYR A 3 -6.192 4.624 -4.060 1.00 33.33 C ATOM 40 CE1 TYR A 3 -6.100 3.568 -6.609 1.00 25.43 C ATOM 41 CE2 TYR A 3 -5.072 4.820 -4.847 1.00 30.35 C ATOM 42 CZ TYR A 3 -5.031 4.290 -6.119 1.00 74.04 C ATOM 43 OH TYR A 3 -3.919 4.482 -6.906 1.00 24.24 O ATOM 0 H TYR A 3 -9.595 1.837 -1.489 1.00 54.23 H new ATOM 0 HA TYR A 3 -9.147 1.749 -4.329 1.00 64.21 H new ATOM 0 HB2 TYR A 3 -9.364 4.155 -4.148 1.00 71.20 H new ATOM 0 HB3 TYR A 3 -8.358 4.198 -2.713 1.00 71.20 H new ATOM 0 HD1 TYR A 3 -8.050 2.812 -6.201 1.00 33.01 H new ATOM 0 HD2 TYR A 3 -6.221 5.040 -3.064 1.00 33.33 H new ATOM 0 HE1 TYR A 3 -6.066 3.154 -7.606 1.00 25.43 H new ATOM 0 HE2 TYR A 3 -4.234 5.385 -4.467 1.00 30.35 H new ATOM 0 HH TYR A 3 -3.257 5.012 -6.414 1.00 24.24 H new ATOM 53 N ARG A 4 -6.791 0.968 -3.854 1.00 33.23 N ATOM 54 CA ARG A 4 -5.564 0.254 -3.523 1.00 51.20 C ATOM 55 C ARG A 4 -4.339 1.129 -3.774 1.00 2.03 C ATOM 56 O ARG A 4 -4.145 1.640 -4.877 1.00 32.35 O ATOM 57 CB ARG A 4 -5.460 -1.033 -4.345 1.00 4.42 C ATOM 58 CG ARG A 4 -4.477 -2.043 -3.773 1.00 21.43 C ATOM 59 CD ARG A 4 -5.195 -3.236 -3.166 1.00 1.52 C ATOM 60 NE ARG A 4 -4.316 -4.397 -3.039 1.00 60.23 N ATOM 61 CZ ARG A 4 -4.727 -5.589 -2.619 1.00 73.20 C ATOM 62 NH1 ARG A 4 -5.997 -5.775 -2.288 1.00 31.13 N ATOM 63 NH2 ARG A 4 -3.867 -6.595 -2.532 1.00 35.31 N ATOM 0 H ARG A 4 -6.992 1.021 -4.853 1.00 33.23 H new ATOM 0 HA ARG A 4 -5.597 0.000 -2.463 1.00 51.20 H new ATOM 0 HB2 ARG A 4 -6.446 -1.494 -4.409 1.00 4.42 H new ATOM 0 HB3 ARG A 4 -5.159 -0.781 -5.362 1.00 4.42 H new ATOM 0 HG2 ARG A 4 -3.804 -2.384 -4.560 1.00 21.43 H new ATOM 0 HG3 ARG A 4 -3.861 -1.563 -3.013 1.00 21.43 H new ATOM 0 HD2 ARG A 4 -5.582 -2.965 -2.184 1.00 1.52 H new ATOM 0 HD3 ARG A 4 -6.053 -3.497 -3.786 1.00 1.52 H new ATOM 0 HE ARG A 4 -3.333 -4.286 -3.286 1.00 60.23 H new ATOM 0 HH11 ARG A 4 -6.660 -5.003 -2.356 1.00 31.13 H new ATOM 0 HH12 ARG A 4 -6.311 -6.690 -1.966 1.00 31.13 H new ATOM 0 HH21 ARG A 4 -2.890 -6.454 -2.787 1.00 35.31 H new ATOM 0 HH22 ARG A 4 -4.183 -7.510 -2.210 1.00 35.31 H new ATOM 77 N ARG A 5 -3.517 1.298 -2.743 1.00 11.01 N ATOM 78 CA ARG A 5 -2.314 2.114 -2.853 1.00 4.04 C ATOM 79 C ARG A 5 -1.063 1.270 -2.613 1.00 61.34 C ATOM 80 O ARG A 5 -1.125 0.216 -1.979 1.00 13.44 O ATOM 81 CB ARG A 5 -2.363 3.268 -1.850 1.00 0.55 C ATOM 82 CG ARG A 5 -3.712 3.963 -1.785 1.00 12.32 C ATOM 83 CD ARG A 5 -3.571 5.470 -1.931 1.00 35.22 C ATOM 84 NE ARG A 5 -3.493 6.140 -0.636 1.00 33.20 N ATOM 85 CZ ARG A 5 -3.659 7.448 -0.474 1.00 53.32 C ATOM 86 NH1 ARG A 5 -3.910 8.222 -1.522 1.00 35.45 N ATOM 87 NH2 ARG A 5 -3.573 7.984 0.737 1.00 63.33 N ATOM 0 H ARG A 5 -3.662 0.881 -1.823 1.00 11.01 H new ATOM 0 HA ARG A 5 -2.270 2.521 -3.863 1.00 4.04 H new ATOM 0 HB2 ARG A 5 -2.112 2.888 -0.860 1.00 0.55 H new ATOM 0 HB3 ARG A 5 -1.599 4.000 -2.114 1.00 0.55 H new ATOM 0 HG2 ARG A 5 -4.358 3.579 -2.574 1.00 12.32 H new ATOM 0 HG3 ARG A 5 -4.196 3.732 -0.836 1.00 12.32 H new ATOM 0 HD2 ARG A 5 -2.676 5.696 -2.511 1.00 35.22 H new ATOM 0 HD3 ARG A 5 -4.420 5.861 -2.491 1.00 35.22 H new ATOM 0 HE ARG A 5 -3.301 5.573 0.189 1.00 33.20 H new ATOM 0 HH11 ARG A 5 -3.976 7.813 -2.454 1.00 35.45 H new ATOM 0 HH12 ARG A 5 -4.037 9.226 -1.396 1.00 35.45 H new ATOM 0 HH21 ARG A 5 -3.379 7.392 1.544 1.00 63.33 H new ATOM 0 HH22 ARG A 5 -3.701 8.988 0.860 1.00 63.33 H new ATOM 101 N CYS A 6 0.067 1.743 -3.126 1.00 40.23 N ATOM 102 CA CYS A 6 1.332 1.033 -2.971 1.00 10.11 C ATOM 103 C CYS A 6 2.473 2.010 -2.703 1.00 11.34 C ATOM 104 O CYS A 6 2.783 2.862 -3.535 1.00 61.13 O ATOM 105 CB CYS A 6 1.635 0.208 -4.223 1.00 31.41 C ATOM 106 SG CYS A 6 0.673 -1.334 -4.348 1.00 72.22 S ATOM 0 H CYS A 6 0.134 2.614 -3.652 1.00 40.23 H new ATOM 0 HA CYS A 6 1.242 0.363 -2.116 1.00 10.11 H new ATOM 0 HB2 CYS A 6 1.438 0.819 -5.104 1.00 31.41 H new ATOM 0 HB3 CYS A 6 2.697 -0.037 -4.236 1.00 31.41 H new ATOM 111 N ILE A 7 3.096 1.877 -1.537 1.00 23.03 N ATOM 112 CA ILE A 7 4.204 2.746 -1.160 1.00 24.53 C ATOM 113 C ILE A 7 5.515 1.970 -1.100 1.00 22.13 C ATOM 114 O ILE A 7 5.540 0.759 -0.880 1.00 65.43 O ATOM 115 CB ILE A 7 3.955 3.417 0.205 1.00 2.02 C ATOM 116 CG1 ILE A 7 3.637 2.360 1.266 1.00 30.12 C ATOM 117 CG2 ILE A 7 2.822 4.427 0.100 1.00 52.22 C ATOM 118 CD1 ILE A 7 4.129 2.727 2.649 1.00 44.31 C ATOM 0 H ILE A 7 2.852 1.176 -0.837 1.00 23.03 H new ATOM 0 HA ILE A 7 4.275 3.517 -1.927 1.00 24.53 H new ATOM 0 HB ILE A 7 4.860 3.946 0.504 1.00 2.02 H new ATOM 0 HG12 ILE A 7 2.559 2.205 1.302 1.00 30.12 H new ATOM 0 HG13 ILE A 7 4.085 1.412 0.969 1.00 30.12 H new ATOM 0 HG21 ILE A 7 2.658 4.892 1.072 1.00 52.22 H new ATOM 0 HG22 ILE A 7 3.084 5.193 -0.630 1.00 52.22 H new ATOM 0 HG23 ILE A 7 1.911 3.920 -0.218 1.00 52.22 H new ATOM 0 HD11 ILE A 7 3.869 1.934 3.350 1.00 44.31 H new ATOM 0 HD12 ILE A 7 5.211 2.853 2.628 1.00 44.31 H new ATOM 0 HD13 ILE A 7 3.661 3.659 2.966 1.00 44.31 H new ATOM 130 N PRO A 8 6.634 2.683 -1.299 1.00 41.45 N ATOM 131 CA PRO A 8 7.971 2.082 -1.270 1.00 72.12 C ATOM 132 C PRO A 8 8.380 1.647 0.132 1.00 20.14 C ATOM 133 O PRO A 8 8.352 2.440 1.072 1.00 10.25 O ATOM 134 CB PRO A 8 8.877 3.212 -1.767 1.00 31.33 C ATOM 135 CG PRO A 8 8.140 4.463 -1.434 1.00 51.20 C ATOM 136 CD PRO A 8 6.680 4.130 -1.567 1.00 54.33 C ATOM 0 HA PRO A 8 8.025 1.177 -1.874 1.00 72.12 H new ATOM 0 HB2 PRO A 8 9.850 3.184 -1.277 1.00 31.33 H new ATOM 0 HB3 PRO A 8 9.057 3.132 -2.839 1.00 31.33 H new ATOM 0 HG2 PRO A 8 8.374 4.797 -0.423 1.00 51.20 H new ATOM 0 HG3 PRO A 8 8.419 5.272 -2.109 1.00 51.20 H new ATOM 0 HD2 PRO A 8 6.074 4.690 -0.855 1.00 54.33 H new ATOM 0 HD3 PRO A 8 6.303 4.367 -2.562 1.00 54.33 H new ATOM 144 N GLY A 9 8.763 0.380 0.266 1.00 70.13 N ATOM 145 CA GLY A 9 9.175 -0.137 1.557 1.00 24.42 C ATOM 146 C GLY A 9 10.675 -0.328 1.655 1.00 52.23 C ATOM 147 O GLY A 9 11.421 0.112 0.781 1.00 43.23 O ATOM 0 H GLY A 9 8.795 -0.297 -0.497 1.00 70.13 H new ATOM 0 HA2 GLY A 9 8.847 0.547 2.340 1.00 24.42 H new ATOM 0 HA3 GLY A 9 8.678 -1.090 1.738 1.00 24.42 H new ATOM 151 N MET A 10 11.118 -0.982 2.724 1.00 1.22 N ATOM 152 CA MET A 10 12.541 -1.230 2.932 1.00 64.12 C ATOM 153 C MET A 10 12.903 -2.665 2.566 1.00 62.42 C ATOM 154 O MET A 10 14.047 -2.957 2.219 1.00 53.41 O ATOM 155 CB MET A 10 12.920 -0.951 4.388 1.00 32.10 C ATOM 156 CG MET A 10 14.350 -0.467 4.562 1.00 54.25 C ATOM 157 SD MET A 10 14.461 1.033 5.555 1.00 3.01 S ATOM 158 CE MET A 10 16.030 0.775 6.384 1.00 41.24 C ATOM 0 H MET A 10 10.514 -1.349 3.459 1.00 1.22 H new ATOM 0 HA MET A 10 13.101 -0.557 2.282 1.00 64.12 H new ATOM 0 HB2 MET A 10 12.240 -0.203 4.795 1.00 32.10 H new ATOM 0 HB3 MET A 10 12.779 -1.861 4.972 1.00 32.10 H new ATOM 0 HG2 MET A 10 14.941 -1.253 5.032 1.00 54.25 H new ATOM 0 HG3 MET A 10 14.788 -0.282 3.581 1.00 54.25 H new ATOM 0 HE1 MET A 10 16.240 1.622 7.037 1.00 41.24 H new ATOM 0 HE2 MET A 10 15.982 -0.138 6.977 1.00 41.24 H new ATOM 0 HE3 MET A 10 16.823 0.684 5.642 1.00 41.24 H new ATOM 168 N PHE A 11 11.922 -3.557 2.646 1.00 25.03 N ATOM 169 CA PHE A 11 12.139 -4.963 2.325 1.00 61.23 C ATOM 170 C PHE A 11 11.295 -5.381 1.124 1.00 42.53 C ATOM 171 O PHE A 11 11.753 -6.134 0.264 1.00 42.43 O ATOM 172 CB PHE A 11 11.799 -5.842 3.531 1.00 74.20 C ATOM 173 CG PHE A 11 12.443 -5.380 4.808 1.00 54.51 C ATOM 174 CD1 PHE A 11 13.715 -5.807 5.152 1.00 50.13 C ATOM 175 CD2 PHE A 11 11.774 -4.520 5.664 1.00 71.20 C ATOM 176 CE1 PHE A 11 14.309 -5.386 6.327 1.00 75.21 C ATOM 177 CE2 PHE A 11 12.364 -4.093 6.840 1.00 51.03 C ATOM 178 CZ PHE A 11 13.632 -4.527 7.171 1.00 73.23 C ATOM 0 H PHE A 11 10.969 -3.332 2.930 1.00 25.03 H new ATOM 0 HA PHE A 11 13.191 -5.095 2.073 1.00 61.23 H new ATOM 0 HB2 PHE A 11 10.717 -5.860 3.664 1.00 74.20 H new ATOM 0 HB3 PHE A 11 12.112 -6.866 3.325 1.00 74.20 H new ATOM 0 HD1 PHE A 11 14.249 -6.477 4.494 1.00 50.13 H new ATOM 0 HD2 PHE A 11 10.781 -4.179 5.410 1.00 71.20 H new ATOM 0 HE1 PHE A 11 15.300 -5.728 6.585 1.00 75.21 H new ATOM 0 HE2 PHE A 11 11.833 -3.421 7.498 1.00 51.03 H new ATOM 0 HZ PHE A 11 14.094 -4.195 8.089 1.00 73.23 H new ATOM 188 N ARG A 12 10.062 -4.888 1.072 1.00 44.54 N ATOM 189 CA ARG A 12 9.153 -5.213 -0.020 1.00 54.14 C ATOM 190 C ARG A 12 8.090 -4.130 -0.184 1.00 13.35 C ATOM 191 O ARG A 12 7.933 -3.267 0.677 1.00 43.22 O ATOM 192 CB ARG A 12 8.484 -6.566 0.228 1.00 33.25 C ATOM 193 CG ARG A 12 8.093 -6.794 1.679 1.00 65.41 C ATOM 194 CD ARG A 12 7.329 -8.098 1.851 1.00 74.34 C ATOM 195 NE ARG A 12 5.886 -7.907 1.728 1.00 21.10 N ATOM 196 CZ ARG A 12 5.011 -8.906 1.722 1.00 54.12 C ATOM 197 NH1 ARG A 12 5.430 -10.160 1.831 1.00 2.53 N ATOM 198 NH2 ARG A 12 3.713 -8.653 1.606 1.00 33.25 N ATOM 0 H ARG A 12 9.669 -4.261 1.774 1.00 44.54 H new ATOM 0 HA ARG A 12 9.736 -5.268 -0.939 1.00 54.14 H new ATOM 0 HB2 ARG A 12 7.593 -6.641 -0.396 1.00 33.25 H new ATOM 0 HB3 ARG A 12 9.161 -7.360 -0.086 1.00 33.25 H new ATOM 0 HG2 ARG A 12 8.989 -6.811 2.300 1.00 65.41 H new ATOM 0 HG3 ARG A 12 7.480 -5.963 2.027 1.00 65.41 H new ATOM 0 HD2 ARG A 12 7.665 -8.816 1.103 1.00 74.34 H new ATOM 0 HD3 ARG A 12 7.556 -8.525 2.828 1.00 74.34 H new ATOM 0 HE ARG A 12 5.531 -6.955 1.642 1.00 21.10 H new ATOM 0 HH11 ARG A 12 6.426 -10.359 1.920 1.00 2.53 H new ATOM 0 HH12 ARG A 12 4.756 -10.925 1.826 1.00 2.53 H new ATOM 0 HH21 ARG A 12 3.387 -7.690 1.521 1.00 33.25 H new ATOM 0 HH22 ARG A 12 3.042 -9.421 1.602 1.00 33.25 H new ATOM 212 N ALA A 13 7.366 -4.183 -1.297 1.00 35.14 N ATOM 213 CA ALA A 13 6.319 -3.208 -1.573 1.00 45.41 C ATOM 214 C ALA A 13 5.218 -3.272 -0.518 1.00 54.25 C ATOM 215 O ALA A 13 4.665 -4.338 -0.248 1.00 11.13 O ATOM 216 CB ALA A 13 5.737 -3.437 -2.960 1.00 20.30 C ATOM 0 H ALA A 13 7.485 -4.891 -2.022 1.00 35.14 H new ATOM 0 HA ALA A 13 6.764 -2.214 -1.537 1.00 45.41 H new ATOM 0 HB1 ALA A 13 4.956 -2.702 -3.153 1.00 20.30 H new ATOM 0 HB2 ALA A 13 6.525 -3.334 -3.707 1.00 20.30 H new ATOM 0 HB3 ALA A 13 5.313 -4.440 -3.016 1.00 20.30 H new ATOM 222 N TYR A 14 4.905 -2.124 0.072 1.00 63.43 N ATOM 223 CA TYR A 14 3.873 -2.050 1.100 1.00 53.12 C ATOM 224 C TYR A 14 2.607 -1.398 0.553 1.00 31.32 C ATOM 225 O TYR A 14 2.517 -0.173 0.461 1.00 61.23 O ATOM 226 CB TYR A 14 4.382 -1.267 2.310 1.00 70.21 C ATOM 227 CG TYR A 14 3.651 -1.590 3.592 1.00 2.14 C ATOM 228 CD1 TYR A 14 2.316 -1.242 3.762 1.00 3.21 C ATOM 229 CD2 TYR A 14 4.296 -2.244 4.637 1.00 4.53 C ATOM 230 CE1 TYR A 14 1.646 -1.536 4.932 1.00 53.14 C ATOM 231 CE2 TYR A 14 3.631 -2.543 5.810 1.00 3.40 C ATOM 232 CZ TYR A 14 2.306 -2.188 5.954 1.00 61.30 C ATOM 233 OH TYR A 14 1.641 -2.482 7.123 1.00 51.53 O ATOM 0 H TYR A 14 5.351 -1.232 -0.144 1.00 63.43 H new ATOM 0 HA TYR A 14 3.632 -3.067 1.411 1.00 53.12 H new ATOM 0 HB2 TYR A 14 5.444 -1.474 2.445 1.00 70.21 H new ATOM 0 HB3 TYR A 14 4.288 -0.200 2.107 1.00 70.21 H new ATOM 0 HD1 TYR A 14 1.794 -0.733 2.965 1.00 3.21 H new ATOM 0 HD2 TYR A 14 5.334 -2.522 4.529 1.00 4.53 H new ATOM 0 HE1 TYR A 14 0.609 -1.257 5.048 1.00 53.14 H new ATOM 0 HE2 TYR A 14 4.146 -3.052 6.611 1.00 3.40 H new ATOM 0 HH TYR A 14 2.249 -2.943 7.738 1.00 51.53 H new ATOM 243 N CYS A 15 1.631 -2.224 0.193 1.00 63.13 N ATOM 244 CA CYS A 15 0.368 -1.729 -0.345 1.00 11.31 C ATOM 245 C CYS A 15 -0.731 -1.783 0.714 1.00 34.11 C ATOM 246 O CYS A 15 -0.646 -2.548 1.674 1.00 12.13 O ATOM 247 CB CYS A 15 -0.044 -2.548 -1.569 1.00 64.14 C ATOM 248 SG CYS A 15 1.203 -2.581 -2.897 1.00 65.25 S ATOM 0 H CYS A 15 1.690 -3.240 0.264 1.00 63.13 H new ATOM 0 HA CYS A 15 0.509 -0.690 -0.644 1.00 11.31 H new ATOM 0 HB2 CYS A 15 -0.252 -3.571 -1.255 1.00 64.14 H new ATOM 0 HB3 CYS A 15 -0.973 -2.142 -1.968 1.00 64.14 H new ATOM 253 N TYR A 16 -1.763 -0.968 0.527 1.00 61.21 N ATOM 254 CA TYR A 16 -2.878 -0.921 1.465 1.00 61.44 C ATOM 255 C TYR A 16 -4.157 -0.466 0.769 1.00 14.22 C ATOM 256 O TYR A 16 -4.139 -0.096 -0.406 1.00 24.21 O ATOM 257 CB TYR A 16 -2.555 0.018 2.628 1.00 32.40 C ATOM 258 CG TYR A 16 -2.151 1.408 2.190 1.00 52.10 C ATOM 259 CD1 TYR A 16 -0.848 1.678 1.788 1.00 43.11 C ATOM 260 CD2 TYR A 16 -3.069 2.450 2.179 1.00 74.03 C ATOM 261 CE1 TYR A 16 -0.473 2.947 1.387 1.00 5.45 C ATOM 262 CE2 TYR A 16 -2.703 3.720 1.779 1.00 63.44 C ATOM 263 CZ TYR A 16 -1.405 3.963 1.385 1.00 53.10 C ATOM 264 OH TYR A 16 -1.035 5.228 0.986 1.00 25.11 O ATOM 0 H TYR A 16 -1.851 -0.331 -0.265 1.00 61.21 H new ATOM 0 HA TYR A 16 -3.035 -1.927 1.853 1.00 61.44 H new ATOM 0 HB2 TYR A 16 -3.427 0.090 3.279 1.00 32.40 H new ATOM 0 HB3 TYR A 16 -1.750 -0.415 3.221 1.00 32.40 H new ATOM 0 HD1 TYR A 16 -0.116 0.883 1.789 1.00 43.11 H new ATOM 0 HD2 TYR A 16 -4.087 2.264 2.489 1.00 74.03 H new ATOM 0 HE1 TYR A 16 0.543 3.141 1.077 1.00 5.45 H new ATOM 0 HE2 TYR A 16 -3.430 4.519 1.775 1.00 63.44 H new ATOM 0 HH TYR A 16 -0.314 5.165 0.326 1.00 25.11 H new ATOM 274 N MET A 17 -5.265 -0.492 1.503 1.00 12.22 N ATOM 275 CA MET A 17 -6.553 -0.080 0.955 1.00 24.15 C ATOM 276 C MET A 17 -6.978 1.269 1.527 1.00 62.55 C ATOM 277 O MET A 17 -7.571 1.339 2.605 1.00 35.22 O ATOM 278 CB MET A 17 -7.620 -1.134 1.259 1.00 14.22 C ATOM 279 CG MET A 17 -7.677 -2.253 0.230 1.00 63.35 C ATOM 280 SD MET A 17 -8.400 -1.721 -1.333 1.00 12.21 S ATOM 281 CE MET A 17 -9.166 -3.244 -1.886 1.00 52.40 C ATOM 0 H MET A 17 -5.297 -0.793 2.477 1.00 12.22 H new ATOM 0 HA MET A 17 -6.447 0.019 -0.125 1.00 24.15 H new ATOM 0 HB2 MET A 17 -7.425 -1.564 2.241 1.00 14.22 H new ATOM 0 HB3 MET A 17 -8.595 -0.649 1.311 1.00 14.22 H new ATOM 0 HG2 MET A 17 -6.670 -2.629 0.051 1.00 63.35 H new ATOM 0 HG3 MET A 17 -8.259 -3.082 0.632 1.00 63.35 H new ATOM 0 HE1 MET A 17 -9.357 -3.187 -2.958 1.00 52.40 H new ATOM 0 HE2 MET A 17 -8.500 -4.082 -1.680 1.00 52.40 H new ATOM 0 HE3 MET A 17 -10.108 -3.390 -1.357 1.00 52.40 H new ATOM 291 N ASP A 18 -6.672 2.338 0.798 1.00 62.10 N ATOM 292 CA ASP A 18 -7.025 3.685 1.233 1.00 73.33 C ATOM 293 C ASP A 18 -8.517 3.941 1.053 1.00 23.13 C ATOM 294 O ASP A 18 -8.926 4.698 0.174 1.00 71.21 O ATOM 295 CB ASP A 18 -6.219 4.722 0.449 1.00 4.14 C ATOM 296 CG ASP A 18 -6.614 6.145 0.796 1.00 30.51 C ATOM 297 OD1 ASP A 18 -6.400 6.553 1.956 1.00 32.33 O ATOM 298 OD2 ASP A 18 -7.138 6.848 -0.093 1.00 24.54 O ATOM 0 H ASP A 18 -6.181 2.298 -0.095 1.00 62.10 H new ATOM 0 HA ASP A 18 -6.786 3.773 2.293 1.00 73.33 H new ATOM 0 HB2 ASP A 18 -5.157 4.583 0.653 1.00 4.14 H new ATOM 0 HB3 ASP A 18 -6.363 4.558 -0.619 1.00 4.14 H new TER 303 ASP A 18