USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00923) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -41:sc= 0.0332 USER MOD Single : A 10 LYS NZ :NH3+ -158:sc= -0.0469 (180deg=-0.404) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.0337 (180deg=-0.313) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.445 -0.480 -3.031 1.00 0.00 N ATOM 2 CA GLY A 1 -16.356 -0.940 -1.647 1.00 0.00 C ATOM 3 C GLY A 1 -15.497 -2.192 -1.491 1.00 0.00 C ATOM 4 O GLY A 1 -14.373 -2.150 -1.006 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.040 0.372 -3.076 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.493 -0.256 -3.384 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.866 -1.228 -3.619 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.942 -0.142 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.359 -1.145 -1.272 1.00 0.00 H new ATOM 10 N ILE A 2 -16.107 -3.305 -1.936 1.00 0.00 N ATOM 11 CA ILE A 2 -15.393 -4.573 -1.843 1.00 0.00 C ATOM 12 C ILE A 2 -14.391 -4.710 -3.002 1.00 0.00 C ATOM 13 O ILE A 2 -14.072 -5.805 -3.448 1.00 0.00 O ATOM 14 CB ILE A 2 -16.403 -5.720 -1.879 1.00 0.00 C ATOM 15 CG1 ILE A 2 -15.740 -7.028 -1.442 1.00 0.00 C ATOM 16 CG2 ILE A 2 -16.997 -5.867 -3.280 1.00 0.00 C ATOM 17 CD1 ILE A 2 -15.688 -7.153 0.079 1.00 0.00 C ATOM 0 H ILE A 2 -17.042 -3.348 -2.341 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.837 -4.607 -0.906 1.00 0.00 H new ATOM 0 HB ILE A 2 -17.211 -5.490 -1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -16.290 -7.872 -1.858 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -14.729 -7.076 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.714 -6.688 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.502 -4.942 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -16.200 -6.075 -3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -15.210 -8.094 0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -15.115 -6.323 0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -16.701 -7.131 0.481 1.00 0.00 H new ATOM 29 N GLY A 3 -13.921 -3.530 -3.459 1.00 0.00 N ATOM 30 CA GLY A 3 -12.962 -3.541 -4.551 1.00 0.00 C ATOM 31 C GLY A 3 -11.953 -2.407 -4.416 1.00 0.00 C ATOM 32 O GLY A 3 -10.753 -2.582 -4.589 1.00 0.00 O ATOM 0 H GLY A 3 -14.180 -2.610 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.438 -4.497 -4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.489 -3.450 -5.501 1.00 0.00 H new ATOM 36 N LYS A 4 -12.527 -1.234 -4.094 1.00 0.00 N ATOM 37 CA LYS A 4 -11.681 -0.067 -3.926 1.00 0.00 C ATOM 38 C LYS A 4 -10.871 -0.200 -2.634 1.00 0.00 C ATOM 39 O LYS A 4 -9.684 0.096 -2.584 1.00 0.00 O ATOM 40 CB LYS A 4 -12.549 1.189 -3.882 1.00 0.00 C ATOM 41 CG LYS A 4 -11.730 2.426 -3.511 1.00 0.00 C ATOM 42 CD LYS A 4 -12.106 2.955 -2.126 1.00 0.00 C ATOM 43 CE LYS A 4 -12.880 4.269 -2.217 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.147 4.121 -2.922 1.00 0.00 N ATOM 0 H LYS A 4 -13.526 -1.083 -3.953 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.991 0.009 -4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.019 1.341 -4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.351 1.052 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.668 2.180 -3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.891 3.206 -4.255 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.709 2.212 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.202 3.105 -1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.069 4.646 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.268 5.013 -2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.665 5.023 -2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.965 3.852 -3.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.716 3.383 -2.461 1.00 0.00 H new ATOM 58 N PHE A 5 -11.597 -0.664 -1.600 1.00 0.00 N ATOM 59 CA PHE A 5 -10.944 -0.832 -0.314 1.00 0.00 C ATOM 60 C PHE A 5 -9.610 -1.551 -0.503 1.00 0.00 C ATOM 61 O PHE A 5 -8.569 -1.124 -0.018 1.00 0.00 O ATOM 62 CB PHE A 5 -11.856 -1.626 0.620 1.00 0.00 C ATOM 63 CG PHE A 5 -11.513 -1.375 2.058 1.00 0.00 C ATOM 64 CD1 PHE A 5 -11.981 -0.210 2.713 1.00 0.00 C ATOM 65 CD2 PHE A 5 -10.719 -2.303 2.778 1.00 0.00 C ATOM 66 CE1 PHE A 5 -11.660 0.026 4.070 1.00 0.00 C ATOM 67 CE2 PHE A 5 -10.399 -2.066 4.135 1.00 0.00 C ATOM 68 CZ PHE A 5 -10.870 -0.902 4.780 1.00 0.00 C ATOM 0 H PHE A 5 -12.585 -0.915 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.751 0.144 0.130 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.895 -1.351 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.765 -2.690 0.403 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.587 0.503 2.173 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.357 -3.195 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.020 0.917 4.563 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.794 -2.776 4.678 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.626 -0.722 5.816 1.00 0.00 H new ATOM 78 N LEU A 6 -9.718 -2.670 -1.238 1.00 0.00 N ATOM 79 CA LEU A 6 -8.516 -3.444 -1.497 1.00 0.00 C ATOM 80 C LEU A 6 -7.552 -2.621 -2.353 1.00 0.00 C ATOM 81 O LEU A 6 -6.348 -2.594 -2.127 1.00 0.00 O ATOM 82 CB LEU A 6 -8.883 -4.746 -2.206 1.00 0.00 C ATOM 83 CG LEU A 6 -9.725 -5.660 -1.316 1.00 0.00 C ATOM 84 CD1 LEU A 6 -10.205 -6.879 -2.104 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.919 -6.106 -0.094 1.00 0.00 C ATOM 0 H LEU A 6 -10.581 -3.036 -1.640 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.028 -3.688 -0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.434 -4.520 -3.119 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.973 -5.267 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.596 -5.100 -0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.803 -7.519 -1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.811 -6.551 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.344 -7.437 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.533 -6.756 0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.032 -6.649 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.617 -5.231 0.482 1.00 0.00 H new ATOM 97 N HIS A 7 -8.166 -1.957 -3.347 1.00 0.00 N ATOM 98 CA HIS A 7 -7.364 -1.133 -4.233 1.00 0.00 C ATOM 99 C HIS A 7 -6.409 -0.263 -3.411 1.00 0.00 C ATOM 100 O HIS A 7 -5.246 -0.082 -3.750 1.00 0.00 O ATOM 101 CB HIS A 7 -8.283 -0.260 -5.086 1.00 0.00 C ATOM 102 CG HIS A 7 -7.535 0.207 -6.311 1.00 0.00 C ATOM 103 ND1 HIS A 7 -6.914 1.402 -6.406 1.00 0.00 N ATOM 104 CD2 HIS A 7 -7.355 -0.478 -7.527 1.00 0.00 C ATOM 105 CE1 HIS A 7 -6.370 1.451 -7.635 1.00 0.00 C ATOM 106 NE2 HIS A 7 -6.622 0.328 -8.330 1.00 0.00 N ATOM 0 H HIS A 7 -9.167 -1.977 -3.543 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.773 -1.771 -4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.169 -0.824 -5.380 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.628 0.597 -4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.730 -1.460 -7.773 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.802 2.287 -8.016 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.318 0.122 -9.282 1.00 0.00 H new ATOM 114 N SER A 8 -6.983 0.258 -2.310 1.00 0.00 N ATOM 115 CA SER A 8 -6.184 1.110 -1.445 1.00 0.00 C ATOM 116 C SER A 8 -5.241 0.253 -0.603 1.00 0.00 C ATOM 117 O SER A 8 -4.053 0.526 -0.480 1.00 0.00 O ATOM 118 CB SER A 8 -7.109 1.931 -0.549 1.00 0.00 C ATOM 119 OG SER A 8 -7.880 1.089 0.271 1.00 0.00 O ATOM 0 H SER A 8 -7.949 0.108 -2.018 1.00 0.00 H new ATOM 0 HA SER A 8 -5.584 1.790 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.519 2.608 0.069 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.764 2.549 -1.163 1.00 0.00 H new ATOM 0 HG SER A 8 -8.182 0.314 -0.248 1.00 0.00 H new ATOM 125 N ALA A 9 -5.855 -0.797 -0.040 1.00 0.00 N ATOM 126 CA ALA A 9 -5.073 -1.697 0.789 1.00 0.00 C ATOM 127 C ALA A 9 -3.730 -1.992 0.120 1.00 0.00 C ATOM 128 O ALA A 9 -2.687 -2.040 0.760 1.00 0.00 O ATOM 129 CB ALA A 9 -5.854 -2.989 0.994 1.00 0.00 C ATOM 0 H ALA A 9 -6.843 -1.030 -0.141 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.882 -1.231 1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.273 -3.670 1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.801 -2.767 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.047 -3.455 0.028 1.00 0.00 H new ATOM 135 N LYS A 10 -3.831 -2.186 -1.207 1.00 0.00 N ATOM 136 CA LYS A 10 -2.626 -2.487 -1.958 1.00 0.00 C ATOM 137 C LYS A 10 -1.654 -1.310 -1.882 1.00 0.00 C ATOM 138 O LYS A 10 -0.479 -1.462 -1.574 1.00 0.00 O ATOM 139 CB LYS A 10 -2.991 -2.785 -3.412 1.00 0.00 C ATOM 140 CG LYS A 10 -2.712 -4.243 -3.775 1.00 0.00 C ATOM 141 CD LYS A 10 -3.856 -5.164 -3.348 1.00 0.00 C ATOM 142 CE LYS A 10 -3.795 -5.482 -1.854 1.00 0.00 C ATOM 143 NZ LYS A 10 -2.614 -6.260 -1.500 1.00 0.00 N ATOM 0 H LYS A 10 -4.694 -2.141 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.141 -3.363 -1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.046 -2.564 -3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.422 -2.130 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.560 -4.327 -4.851 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.787 -4.566 -3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.810 -4.692 -3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.811 -6.091 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.797 -4.551 -1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.690 -6.033 -1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.784 -6.761 -0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.416 -6.951 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.799 -5.624 -1.392 1.00 0.00 H new ATOM 157 N LYS A 11 -2.225 -0.132 -2.184 1.00 0.00 N ATOM 158 CA LYS A 11 -1.401 1.064 -2.153 1.00 0.00 C ATOM 159 C LYS A 11 -0.674 1.153 -0.811 1.00 0.00 C ATOM 160 O LYS A 11 0.548 1.195 -0.741 1.00 0.00 O ATOM 161 CB LYS A 11 -2.271 2.300 -2.368 1.00 0.00 C ATOM 162 CG LYS A 11 -1.416 3.539 -2.634 1.00 0.00 C ATOM 163 CD LYS A 11 -2.192 4.830 -2.374 1.00 0.00 C ATOM 164 CE LYS A 11 -1.306 6.058 -2.575 1.00 0.00 C ATOM 165 NZ LYS A 11 -0.179 6.085 -1.651 1.00 0.00 N ATOM 0 H LYS A 11 -3.203 0.006 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.662 1.014 -2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.944 2.132 -3.209 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.894 2.467 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.531 3.513 -1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.068 3.526 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.049 4.883 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.583 4.823 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.933 6.071 -3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.903 6.960 -2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.231 7.040 -1.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.506 5.829 -0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.543 5.404 -1.964 1.00 0.00 H new ATOM 179 N PHE A 12 -1.511 1.184 0.243 1.00 0.00 N ATOM 180 CA PHE A 12 -0.941 1.271 1.578 1.00 0.00 C ATOM 181 C PHE A 12 0.258 0.329 1.692 1.00 0.00 C ATOM 182 O PHE A 12 1.303 0.671 2.233 1.00 0.00 O ATOM 183 CB PHE A 12 -2.003 0.912 2.615 1.00 0.00 C ATOM 184 CG PHE A 12 -1.540 1.258 4.000 1.00 0.00 C ATOM 185 CD1 PHE A 12 -1.746 2.559 4.519 1.00 0.00 C ATOM 186 CD2 PHE A 12 -0.889 0.288 4.800 1.00 0.00 C ATOM 187 CE1 PHE A 12 -1.305 2.887 5.822 1.00 0.00 C ATOM 188 CE2 PHE A 12 -0.448 0.616 6.103 1.00 0.00 C ATOM 189 CZ PHE A 12 -0.656 1.915 6.613 1.00 0.00 C ATOM 0 H PHE A 12 -2.529 1.152 0.194 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.602 2.290 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.928 1.444 2.393 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.227 -0.153 2.558 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.243 3.305 3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.728 -0.707 4.413 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.465 3.881 6.212 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.048 -0.128 6.708 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.319 2.165 7.608 1.00 0.00 H new ATOM 199 N GLY A 13 0.031 -0.878 1.144 1.00 0.00 N ATOM 200 CA GLY A 13 1.091 -1.870 1.183 1.00 0.00 C ATOM 201 C GLY A 13 2.381 -1.344 0.560 1.00 0.00 C ATOM 202 O GLY A 13 3.466 -1.483 1.110 1.00 0.00 O ATOM 0 H GLY A 13 -0.836 -1.170 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.279 -2.161 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.770 -2.766 0.652 1.00 0.00 H new ATOM 206 N LYS A 14 2.185 -0.729 -0.620 1.00 0.00 N ATOM 207 CA LYS A 14 3.338 -0.183 -1.317 1.00 0.00 C ATOM 208 C LYS A 14 4.012 0.872 -0.445 1.00 0.00 C ATOM 209 O LYS A 14 5.225 0.904 -0.285 1.00 0.00 O ATOM 210 CB LYS A 14 2.893 0.432 -2.644 1.00 0.00 C ATOM 211 CG LYS A 14 4.083 0.973 -3.441 1.00 0.00 C ATOM 212 CD LYS A 14 4.378 2.437 -3.103 1.00 0.00 C ATOM 213 CE LYS A 14 5.820 2.815 -3.442 1.00 0.00 C ATOM 214 NZ LYS A 14 6.141 4.179 -3.048 1.00 0.00 N ATOM 0 H LYS A 14 1.285 -0.606 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 14 4.052 -0.981 -1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.369 -0.318 -3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.185 1.239 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.965 0.367 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.878 0.881 -4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.693 3.083 -3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.196 2.610 -2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.501 2.125 -2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.980 2.702 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.128 4.389 -3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.510 4.841 -3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.014 4.283 -2.021 1.00 0.00 H new ATOM 228 N ALA A 15 3.139 1.734 0.101 1.00 0.00 N ATOM 229 CA ALA A 15 3.650 2.792 0.954 1.00 0.00 C ATOM 230 C ALA A 15 4.699 2.225 1.913 1.00 0.00 C ATOM 231 O ALA A 15 5.746 2.815 2.150 1.00 0.00 O ATOM 232 CB ALA A 15 2.496 3.420 1.734 1.00 0.00 C ATOM 0 H ALA A 15 2.128 1.716 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 15 4.121 3.560 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.879 4.214 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.769 3.836 1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.015 2.659 2.348 1.00 0.00 H new ATOM 238 N PHE A 16 4.344 1.039 2.442 1.00 0.00 N ATOM 239 CA PHE A 16 5.252 0.392 3.372 1.00 0.00 C ATOM 240 C PHE A 16 6.576 0.089 2.671 1.00 0.00 C ATOM 241 O PHE A 16 7.656 0.351 3.186 1.00 0.00 O ATOM 242 CB PHE A 16 4.612 -0.892 3.899 1.00 0.00 C ATOM 243 CG PHE A 16 5.407 -1.464 5.036 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.270 -0.933 6.343 1.00 0.00 C ATOM 245 CD2 PHE A 16 6.298 -2.542 4.817 1.00 0.00 C ATOM 246 CE1 PHE A 16 6.016 -1.473 7.415 1.00 0.00 C ATOM 247 CE2 PHE A 16 7.045 -3.081 5.890 1.00 0.00 C ATOM 248 CZ PHE A 16 6.903 -2.546 7.189 1.00 0.00 C ATOM 0 H PHE A 16 3.477 0.539 2.247 1.00 0.00 H new ATOM 0 HA PHE A 16 5.451 1.054 4.215 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.594 -0.685 4.230 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.543 -1.624 3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.592 -0.111 6.521 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.408 -2.955 3.825 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.907 -1.064 8.408 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.724 -3.902 5.716 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.473 -2.958 8.009 1.00 0.00 H new ATOM 258 N VAL A 17 6.413 -0.476 1.462 1.00 0.00 N ATOM 259 CA VAL A 17 7.596 -0.815 0.687 1.00 0.00 C ATOM 260 C VAL A 17 8.537 0.388 0.627 1.00 0.00 C ATOM 261 O VAL A 17 9.741 0.279 0.817 1.00 0.00 O ATOM 262 CB VAL A 17 7.186 -1.236 -0.724 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.420 -1.581 -1.561 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.234 -2.430 -0.668 1.00 0.00 C ATOM 0 H VAL A 17 5.517 -0.695 1.026 1.00 0.00 H new ATOM 0 HA VAL A 17 8.115 -1.645 1.166 1.00 0.00 H new ATOM 0 HB VAL A 17 6.670 -0.400 -1.196 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.109 -1.879 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.070 -0.709 -1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.961 -2.402 -1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.951 -2.718 -1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.730 -3.268 -0.178 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.341 -2.157 -0.106 1.00 0.00 H new ATOM 274 N GLY A 18 7.900 1.538 0.351 1.00 0.00 N ATOM 275 CA GLY A 18 8.680 2.762 0.262 1.00 0.00 C ATOM 276 C GLY A 18 9.514 3.000 1.518 1.00 0.00 C ATOM 277 O GLY A 18 10.683 3.359 1.460 1.00 0.00 O ATOM 0 H GLY A 18 6.897 1.637 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.338 2.711 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.011 3.608 0.105 1.00 0.00 H new ATOM 281 N GLU A 19 8.833 2.772 2.655 1.00 0.00 N ATOM 282 CA GLU A 19 9.516 2.967 3.920 1.00 0.00 C ATOM 283 C GLU A 19 10.690 1.995 4.017 1.00 0.00 C ATOM 284 O GLU A 19 11.780 2.341 4.458 1.00 0.00 O ATOM 285 CB GLU A 19 8.536 2.748 5.071 1.00 0.00 C ATOM 286 CG GLU A 19 9.208 2.959 6.427 1.00 0.00 C ATOM 287 CD GLU A 19 8.204 2.699 7.552 1.00 0.00 C ATOM 288 OE1 GLU A 19 7.095 3.227 7.482 1.00 0.00 O ATOM 289 OE2 GLU A 19 8.542 1.972 8.483 1.00 0.00 O ATOM 0 H GLU A 19 7.861 2.468 2.715 1.00 0.00 H new ATOM 0 HA GLU A 19 9.899 3.986 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.695 3.434 4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.131 1.737 5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.062 2.289 6.528 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.592 3.977 6.498 1.00 0.00 H new ATOM 296 N ILE A 20 10.395 0.763 3.571 1.00 0.00 N ATOM 297 CA ILE A 20 11.437 -0.242 3.606 1.00 0.00 C ATOM 298 C ILE A 20 12.641 0.268 2.821 1.00 0.00 C ATOM 299 O ILE A 20 13.774 0.245 3.287 1.00 0.00 O ATOM 300 CB ILE A 20 10.917 -1.550 3.015 1.00 0.00 C ATOM 301 CG1 ILE A 20 9.983 -2.243 4.009 1.00 0.00 C ATOM 302 CG2 ILE A 20 12.077 -2.472 2.643 1.00 0.00 C ATOM 303 CD1 ILE A 20 10.758 -2.851 5.178 1.00 0.00 C ATOM 0 H ILE A 20 9.492 0.462 3.204 1.00 0.00 H new ATOM 0 HA ILE A 20 11.738 -0.433 4.636 1.00 0.00 H new ATOM 0 HB ILE A 20 10.357 -1.322 2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.256 -1.525 4.388 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.422 -3.025 3.498 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.685 -3.399 2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 20 12.711 -1.980 1.906 1.00 0.00 H new ATOM 0 HG23 ILE A 20 12.664 -2.696 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.062 -3.335 5.864 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.467 -3.588 4.801 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.298 -2.064 5.705 1.00 0.00 H new ATOM 315 N MET A 21 12.314 0.736 1.603 1.00 0.00 N ATOM 316 CA MET A 21 13.375 1.267 0.759 1.00 0.00 C ATOM 317 C MET A 21 14.020 2.503 1.414 1.00 0.00 C ATOM 318 O MET A 21 15.051 2.990 0.965 1.00 0.00 O ATOM 319 CB MET A 21 12.808 1.633 -0.609 1.00 0.00 C ATOM 320 CG MET A 21 13.924 1.933 -1.608 1.00 0.00 C ATOM 321 SD MET A 21 13.257 2.412 -3.208 1.00 0.00 S ATOM 322 CE MET A 21 14.784 2.295 -4.152 1.00 0.00 C ATOM 0 H MET A 21 11.375 0.755 1.206 1.00 0.00 H new ATOM 0 HA MET A 21 14.143 0.503 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.193 0.814 -0.982 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.157 2.502 -0.515 1.00 0.00 H new ATOM 0 HG2 MET A 21 14.556 2.732 -1.221 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.557 1.053 -1.724 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.590 2.557 -5.192 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.522 2.982 -3.737 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.167 1.276 -4.100 1.00 0.00 H new