USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 22.396 25.716 26.556 1.00 0.00 N ATOM 58 CA LEU A 5 23.785 25.598 27.005 1.00 0.00 C ATOM 59 C LEU A 5 23.892 24.862 28.352 1.00 0.00 C ATOM 60 O LEU A 5 24.769 24.017 28.530 1.00 0.00 O ATOM 61 CB LEU A 5 24.358 27.028 27.079 1.00 0.00 C ATOM 62 CG LEU A 5 25.837 27.131 27.488 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.739 26.404 26.496 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.253 28.602 27.517 1.00 0.00 C ATOM 0 HA LEU A 5 24.362 24.996 26.303 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.235 27.500 26.104 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.763 27.602 27.789 1.00 0.00 H new ATOM 0 HG LEU A 5 25.945 26.673 28.471 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.778 26.496 26.814 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.463 25.350 26.458 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.622 26.846 25.506 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.301 28.678 27.807 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.118 29.038 26.527 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.637 29.140 28.238 1.00 0.00 H new ATOM 76 N ARG A 6 22.959 25.129 29.276 1.00 0.00 N ATOM 77 CA ARG A 6 22.940 24.562 30.642 1.00 0.00 C ATOM 78 C ARG A 6 22.824 23.037 30.632 1.00 0.00 C ATOM 79 O ARG A 6 23.540 22.356 31.376 1.00 0.00 O ATOM 80 CB ARG A 6 21.779 25.175 31.446 1.00 0.00 C ATOM 81 CG ARG A 6 21.940 26.686 31.684 1.00 0.00 C ATOM 82 CD ARG A 6 20.697 27.292 32.346 1.00 0.00 C ATOM 83 NE ARG A 6 19.549 27.341 31.420 1.00 0.00 N ATOM 84 CZ ARG A 6 18.420 27.997 31.616 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.153 28.661 32.702 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.496 28.017 30.708 1.00 0.00 N ATOM 0 H ARG A 6 22.177 25.758 29.096 1.00 0.00 H new ATOM 0 HA ARG A 6 23.889 24.812 31.116 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.843 24.995 30.917 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.704 24.668 32.408 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.811 26.864 32.314 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.126 27.186 30.734 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.430 26.704 33.224 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.926 28.299 32.694 1.00 0.00 H new ATOM 0 HE ARG A 6 19.636 26.820 30.548 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.835 28.694 33.460 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.262 29.149 32.796 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.636 27.522 29.827 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.629 28.528 30.874 1.00 0.00 H new ATOM 100 N ARG A 7 21.978 22.502 29.741 1.00 0.00 N ATOM 101 CA ARG A 7 21.843 21.064 29.467 1.00 0.00 C ATOM 102 C ARG A 7 23.105 20.487 28.820 1.00 0.00 C ATOM 103 O ARG A 7 23.566 19.416 29.210 1.00 0.00 O ATOM 104 CB ARG A 7 20.619 20.869 28.560 1.00 0.00 C ATOM 105 CG ARG A 7 20.190 19.399 28.444 1.00 0.00 C ATOM 106 CD ARG A 7 19.251 19.194 27.252 1.00 0.00 C ATOM 107 NE ARG A 7 18.067 20.075 27.297 1.00 0.00 N ATOM 108 CZ ARG A 7 17.439 20.603 26.261 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.813 20.392 25.033 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.400 21.361 26.424 1.00 0.00 N ATOM 0 H ARG A 7 21.351 23.073 29.175 1.00 0.00 H new ATOM 0 HA ARG A 7 21.708 20.526 30.405 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.787 21.455 28.950 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.844 21.256 27.566 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.071 18.767 28.330 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.691 19.088 29.362 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.799 19.377 26.328 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.924 18.155 27.228 1.00 0.00 H new ATOM 0 HE ARG A 7 17.696 20.299 28.221 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.620 19.799 24.840 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.299 20.820 24.263 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.055 21.558 27.363 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.928 21.760 25.613 1.00 0.00 H new ATOM 124 N CYS A 8 23.690 21.197 27.858 1.00 0.00 N ATOM 125 CA CYS A 8 24.875 20.719 27.148 1.00 0.00 C ATOM 126 C CYS A 8 26.140 20.688 28.021 1.00 0.00 C ATOM 127 O CYS A 8 26.961 19.792 27.834 1.00 0.00 O ATOM 128 CB CYS A 8 25.035 21.510 25.850 1.00 0.00 C ATOM 129 SG CYS A 8 23.763 21.003 24.666 1.00 0.00 S ATOM 0 H CYS A 8 23.360 22.112 27.550 1.00 0.00 H new ATOM 0 HA CYS A 8 24.726 19.671 26.888 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.953 22.578 26.051 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.026 21.340 25.429 1.00 0.00 H new ATOM 134 N GLU A 9 26.284 21.555 29.033 1.00 0.00 N ATOM 135 CA GLU A 9 27.359 21.401 30.023 1.00 0.00 C ATOM 136 C GLU A 9 27.256 20.044 30.746 1.00 0.00 C ATOM 137 O GLU A 9 28.233 19.293 30.775 1.00 0.00 O ATOM 138 CB GLU A 9 27.364 22.535 31.062 1.00 0.00 C ATOM 139 CG GLU A 9 27.831 23.911 30.560 1.00 0.00 C ATOM 140 CD GLU A 9 28.070 24.922 31.704 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.420 24.522 32.845 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.931 26.149 31.467 1.00 0.00 O1- ATOM 0 H GLU A 9 25.678 22.361 29.187 1.00 0.00 H new ATOM 0 HA GLU A 9 28.296 21.446 29.468 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.355 22.640 31.460 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.005 22.237 31.892 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.753 23.790 29.991 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.084 24.315 29.876 1.00 0.00 H new ATOM 149 N LEU A 10 26.079 19.693 31.282 1.00 0.00 N ATOM 150 CA LEU A 10 25.881 18.446 32.035 1.00 0.00 C ATOM 151 C LEU A 10 25.793 17.183 31.160 1.00 0.00 C ATOM 152 O LEU A 10 26.071 16.085 31.642 1.00 0.00 O ATOM 153 CB LEU A 10 24.715 18.605 33.028 1.00 0.00 C ATOM 154 CG LEU A 10 23.285 18.800 32.487 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.645 17.528 31.922 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.384 19.278 33.626 1.00 0.00 C ATOM 0 H LEU A 10 25.238 20.265 31.206 1.00 0.00 H new ATOM 0 HA LEU A 10 26.787 18.272 32.616 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.706 17.722 33.667 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.943 19.458 33.667 1.00 0.00 H new ATOM 0 HG LEU A 10 23.374 19.520 31.674 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.641 17.754 31.563 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.249 17.153 31.096 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.589 16.771 32.704 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.370 19.419 33.253 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.378 18.533 34.422 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.761 20.223 34.016 1.00 0.00 H new ATOM 168 N SER A 11 25.466 17.313 29.874 1.00 0.00 N ATOM 169 CA SER A 11 25.535 16.206 28.906 1.00 0.00 C ATOM 170 C SER A 11 26.986 15.895 28.506 1.00 0.00 C ATOM 171 O SER A 11 27.412 14.736 28.539 1.00 0.00 O ATOM 172 CB SER A 11 24.675 16.526 27.681 1.00 0.00 C ATOM 173 OG SER A 11 24.704 15.443 26.773 1.00 0.00 O ATOM 0 H SER A 11 25.144 18.191 29.468 1.00 0.00 H new ATOM 0 HA SER A 11 25.139 15.309 29.382 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.649 16.725 27.989 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.043 17.429 27.194 1.00 0.00 H new ATOM 0 HG SER A 11 24.150 15.655 25.993 1.00 0.00 H new ATOM 179 N CYS A 12 27.792 16.925 28.220 1.00 0.00 N ATOM 180 CA CYS A 12 29.225 16.776 27.943 1.00 0.00 C ATOM 181 C CYS A 12 30.043 16.376 29.185 1.00 0.00 C ATOM 182 O CYS A 12 31.081 15.719 29.051 1.00 0.00 O ATOM 183 CB CYS A 12 29.746 18.079 27.334 1.00 0.00 C ATOM 184 SG CYS A 12 28.995 18.500 25.741 1.00 0.00 S ATOM 0 H CYS A 12 27.466 17.890 28.174 1.00 0.00 H new ATOM 0 HA CYS A 12 29.349 15.955 27.236 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.566 18.893 28.036 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.826 18.002 27.206 1.00 0.00 H new ATOM 189 N ARG A 13 29.545 16.671 30.399 1.00 0.00 N ATOM 190 CA ARG A 13 30.104 16.185 31.675 1.00 0.00 C ATOM 191 C ARG A 13 30.231 14.662 31.706 1.00 0.00 C ATOM 192 O ARG A 13 31.198 14.158 32.267 1.00 0.00 O ATOM 193 CB ARG A 13 29.218 16.669 32.834 1.00 0.00 C ATOM 194 CG ARG A 13 29.818 16.408 34.223 1.00 0.00 C ATOM 195 CD ARG A 13 28.878 16.906 35.327 1.00 0.00 C ATOM 196 NE ARG A 13 27.639 16.110 35.400 1.00 0.00 N ATOM 197 CZ ARG A 13 26.481 16.488 35.908 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.298 17.641 36.488 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.445 15.709 35.830 1.00 0.00 N ATOM 0 H ARG A 13 28.726 17.266 30.524 1.00 0.00 H new ATOM 0 HA ARG A 13 31.110 16.591 31.779 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.040 17.738 32.721 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.248 16.175 32.769 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.001 15.341 34.350 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.782 16.909 34.307 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.393 16.864 36.287 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.627 17.951 35.145 1.00 0.00 H new ATOM 0 HE ARG A 13 27.681 15.166 35.017 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.072 18.301 36.566 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.381 17.883 36.864 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.524 14.800 35.374 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.553 16.006 36.224 1.00 0.00 H new ATOM 213 N SER A 14 29.334 13.937 31.029 1.00 0.00 N ATOM 214 CA SER A 14 29.419 12.476 30.893 1.00 0.00 C ATOM 215 C SER A 14 30.711 12.022 30.199 1.00 0.00 C ATOM 216 O SER A 14 31.332 11.049 30.623 1.00 0.00 O ATOM 217 CB SER A 14 28.186 11.951 30.153 1.00 0.00 C ATOM 218 OG SER A 14 28.099 10.545 30.278 1.00 0.00 O ATOM 0 H SER A 14 28.527 14.346 30.559 1.00 0.00 H new ATOM 0 HA SER A 14 29.445 12.053 31.897 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.286 12.415 30.557 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.241 12.226 29.100 1.00 0.00 H new ATOM 0 HG SER A 14 27.306 10.223 29.802 1.00 0.00 H new ATOM 224 N LEU A 15 31.167 12.775 29.190 1.00 0.00 N ATOM 225 CA LEU A 15 32.449 12.564 28.503 1.00 0.00 C ATOM 226 C LEU A 15 33.643 13.064 29.337 1.00 0.00 C ATOM 227 O LEU A 15 34.751 12.537 29.212 1.00 0.00 O ATOM 228 CB LEU A 15 32.445 13.296 27.143 1.00 0.00 C ATOM 229 CG LEU A 15 31.170 13.166 26.290 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.362 13.903 24.966 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.826 11.709 25.995 1.00 0.00 C ATOM 0 H LEU A 15 30.642 13.567 28.819 1.00 0.00 H new ATOM 0 HA LEU A 15 32.562 11.490 28.357 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.625 14.355 27.327 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.286 12.927 26.556 1.00 0.00 H new ATOM 0 HG LEU A 15 30.350 13.603 26.860 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.458 13.810 24.363 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.561 14.957 25.162 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.204 13.469 24.427 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.920 11.664 25.391 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.648 11.244 25.451 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.664 11.176 26.932 1.00 0.00 H new ATOM 243 N GLY A 16 33.410 14.098 30.152 1.00 0.00 N ATOM 244 CA GLY A 16 34.378 14.761 31.036 1.00 0.00 C ATOM 245 C GLY A 16 34.637 16.241 30.714 1.00 0.00 C ATOM 246 O GLY A 16 35.424 16.876 31.420 1.00 0.00 O ATOM 0 H GLY A 16 32.484 14.521 30.217 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.022 14.684 32.063 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.324 14.222 30.985 1.00 0.00 H new ATOM 250 N LEU A 17 33.991 16.799 29.678 1.00 0.00 N ATOM 251 CA LEU A 17 34.273 18.128 29.104 1.00 0.00 C ATOM 252 C LEU A 17 33.044 19.071 29.095 1.00 0.00 C ATOM 253 O LEU A 17 31.952 18.695 29.526 1.00 0.00 O ATOM 254 CB LEU A 17 34.983 17.997 27.728 1.00 0.00 C ATOM 255 CG LEU A 17 34.583 16.876 26.745 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.952 17.295 25.316 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.328 15.559 26.994 1.00 0.00 C ATOM 0 H LEU A 17 33.229 16.320 29.198 1.00 0.00 H new ATOM 0 HA LEU A 17 34.974 18.629 29.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.851 18.945 27.206 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.049 17.887 27.925 1.00 0.00 H new ATOM 0 HG LEU A 17 33.513 16.724 26.889 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.670 16.504 24.621 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.422 18.212 25.057 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.026 17.467 25.253 1.00 0.00 H new ATOM 0 HD21 LEU A 17 35.001 14.813 26.269 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.401 15.722 26.888 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.113 15.204 28.002 1.00 0.00 H new ATOM 269 N LEU A 18 33.223 20.327 28.664 1.00 0.00 N ATOM 270 CA LEU A 18 32.159 21.339 28.566 1.00 0.00 C ATOM 271 C LEU A 18 31.524 21.401 27.171 1.00 0.00 C ATOM 272 O LEU A 18 32.210 21.294 26.155 1.00 0.00 O ATOM 273 CB LEU A 18 32.708 22.723 28.951 1.00 0.00 C ATOM 274 CG LEU A 18 32.878 22.914 30.467 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.717 24.161 30.724 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.536 23.120 31.173 1.00 0.00 C ATOM 0 H LEU A 18 34.133 20.677 28.366 1.00 0.00 H new ATOM 0 HA LEU A 18 31.375 21.042 29.263 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.672 22.872 28.464 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.036 23.491 28.569 1.00 0.00 H new ATOM 0 HG LEU A 18 33.354 22.013 30.854 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.841 24.301 31.798 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.695 24.044 30.258 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.215 25.031 30.300 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.704 23.251 32.242 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.046 24.007 30.771 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.901 22.249 31.009 1.00 0.00 H new ATOM 288 N GLY A 19 30.210 21.629 27.146 1.00 0.00 N ATOM 289 CA GLY A 19 29.409 21.799 25.930 1.00 0.00 C ATOM 290 C GLY A 19 29.169 23.268 25.598 1.00 0.00 C ATOM 291 O GLY A 19 28.793 24.026 26.491 1.00 0.00 O ATOM 0 H GLY A 19 29.655 21.703 27.998 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.915 21.317 25.093 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.450 21.295 26.055 1.00 0.00 H new ATOM 295 N LYS A 20 29.391 23.670 24.340 1.00 0.00 N ATOM 296 CA LYS A 20 29.144 25.028 23.815 1.00 0.00 C ATOM 297 C LYS A 20 28.060 25.008 22.733 1.00 0.00 C ATOM 298 O LYS A 20 27.996 24.056 21.960 1.00 0.00 O ATOM 299 CB LYS A 20 30.451 25.624 23.253 1.00 0.00 C ATOM 300 CG LYS A 20 31.431 26.174 24.305 1.00 0.00 C ATOM 301 CD LYS A 20 32.053 25.128 25.244 1.00 0.00 C ATOM 302 CE LYS A 20 33.143 25.721 26.154 1.00 0.00 C ATOM 303 NZ LYS A 20 32.569 26.640 27.167 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.761 23.038 23.630 1.00 0.00 H new ATOM 0 HA LYS A 20 28.792 25.654 24.635 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.961 24.855 22.673 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.196 26.428 22.563 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.236 26.696 23.788 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.908 26.914 24.910 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.270 24.688 25.861 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.481 24.321 24.650 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.678 24.914 26.655 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.872 26.258 25.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.332 27.021 27.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.080 27.423 26.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.892 26.121 27.762 1.00 0.00 H new ATOM 317 N CYS A 21 27.248 26.060 22.641 1.00 0.00 N ATOM 318 CA CYS A 21 26.249 26.239 21.584 1.00 0.00 C ATOM 319 C CYS A 21 26.872 26.979 20.384 1.00 0.00 C ATOM 320 O CYS A 21 26.912 28.214 20.362 1.00 0.00 O ATOM 321 CB CYS A 21 25.046 27.010 22.157 1.00 0.00 C ATOM 322 SG CYS A 21 23.955 26.074 23.264 1.00 0.00 S ATOM 0 H CYS A 21 27.265 26.828 23.312 1.00 0.00 H new ATOM 0 HA CYS A 21 25.905 25.268 21.228 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.421 27.879 22.698 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.451 27.385 21.325 1.00 0.00 H new ATOM 0 HG CYS A 21 22.989 26.842 23.673 1.00 0.00 H new ATOM 327 N ILE A 22 27.334 26.240 19.369 1.00 0.00 N ATOM 328 CA ILE A 22 27.955 26.788 18.148 1.00 0.00 C ATOM 329 C ILE A 22 26.959 26.721 16.977 1.00 0.00 C ATOM 330 O ILE A 22 26.487 25.645 16.593 1.00 0.00 O ATOM 331 CB ILE A 22 29.287 26.067 17.833 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.278 26.058 19.022 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.949 26.665 16.577 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.707 27.435 19.544 1.00 0.00 C ATOM 0 H ILE A 22 27.288 25.221 19.369 1.00 0.00 H new ATOM 0 HA ILE A 22 28.202 27.837 18.311 1.00 0.00 H new ATOM 0 HB ILE A 22 29.030 25.025 17.641 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.825 25.504 19.844 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.171 25.510 18.722 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.884 26.143 16.375 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.279 26.553 15.724 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.153 27.723 16.742 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.400 27.309 20.375 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.196 27.991 18.744 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.829 27.985 19.884 1.00 0.00 H new ATOM 346 N GLY A 23 26.580 27.879 16.426 1.00 0.00 N ATOM 347 CA GLY A 23 25.502 28.007 15.430 1.00 0.00 C ATOM 348 C GLY A 23 24.157 27.461 15.923 1.00 0.00 C ATOM 349 O GLY A 23 23.439 26.800 15.171 1.00 0.00 O ATOM 0 H GLY A 23 27.018 28.770 16.661 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.385 29.057 15.164 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.791 27.478 14.522 1.00 0.00 H new ATOM 353 N GLU A 24 23.871 27.655 17.214 1.00 0.00 N ATOM 354 CA GLU A 24 22.748 27.073 17.966 1.00 0.00 C ATOM 355 C GLU A 24 22.643 25.528 17.916 1.00 0.00 C ATOM 356 O GLU A 24 21.552 24.973 18.017 1.00 0.00 O ATOM 357 CB GLU A 24 21.428 27.805 17.650 1.00 0.00 C ATOM 358 CG GLU A 24 21.473 29.324 17.876 1.00 0.00 C ATOM 359 CD GLU A 24 21.904 29.692 19.296 1.00 0.00 C ATOM 360 OE1 GLU A 24 22.890 30.454 19.441 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.310 29.191 20.280 1.00 0.00 O1- ATOM 0 H GLU A 24 24.450 28.258 17.799 1.00 0.00 H new ATOM 0 HA GLU A 24 22.974 27.251 19.017 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.160 27.613 16.611 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.636 27.382 18.267 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.163 29.774 17.162 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.488 29.747 17.678 1.00 0.00 H new ATOM 368 N GLU A 25 23.768 24.817 17.796 1.00 0.00 N ATOM 369 CA GLU A 25 23.857 23.355 17.961 1.00 0.00 C ATOM 370 C GLU A 25 25.040 23.004 18.885 1.00 0.00 C ATOM 371 O GLU A 25 26.115 23.606 18.791 1.00 0.00 O ATOM 372 CB GLU A 25 23.991 22.646 16.599 1.00 0.00 C ATOM 373 CG GLU A 25 22.806 22.827 15.628 1.00 0.00 C ATOM 374 CD GLU A 25 21.497 22.137 16.055 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.417 22.554 15.558 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.540 21.141 16.818 1.00 0.00 O1- ATOM 0 H GLU A 25 24.666 25.248 17.576 1.00 0.00 H new ATOM 0 HA GLU A 25 22.934 23.002 18.421 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.895 23.008 16.110 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.130 21.580 16.778 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.614 23.893 15.509 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.097 22.445 14.650 1.00 0.00 H new ATOM 383 N CYS A 26 24.864 22.046 19.796 1.00 0.00 N ATOM 384 CA CYS A 26 25.843 21.740 20.833 1.00 0.00 C ATOM 385 C CYS A 26 27.091 20.996 20.332 1.00 0.00 C ATOM 386 O CYS A 26 27.030 20.162 19.421 1.00 0.00 O ATOM 387 CB CYS A 26 25.157 20.985 21.969 1.00 0.00 C ATOM 388 SG CYS A 26 24.137 22.069 22.991 1.00 0.00 S ATOM 0 H CYS A 26 24.031 21.458 19.833 1.00 0.00 H new ATOM 0 HA CYS A 26 26.226 22.694 21.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.536 20.191 21.553 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.912 20.506 22.592 1.00 0.00 H new ATOM 393 N GLU A 27 28.220 21.279 20.982 1.00 0.00 N ATOM 394 CA GLU A 27 29.542 20.701 20.733 1.00 0.00 C ATOM 395 C GLU A 27 30.294 20.570 22.066 1.00 0.00 C ATOM 396 O GLU A 27 30.524 21.578 22.739 1.00 0.00 O ATOM 397 CB GLU A 27 30.276 21.639 19.750 1.00 0.00 C ATOM 398 CG GLU A 27 31.798 21.485 19.626 1.00 0.00 C ATOM 399 CD GLU A 27 32.261 20.191 18.947 1.00 0.00 C ATOM 400 OE1 GLU A 27 33.255 20.233 18.181 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.670 19.101 19.154 1.00 0.00 O1- ATOM 0 H GLU A 27 28.238 21.959 21.742 1.00 0.00 H new ATOM 0 HA GLU A 27 29.475 19.704 20.297 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.842 21.496 18.761 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.065 22.667 20.045 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.190 22.333 19.065 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.236 21.532 20.623 1.00 0.00 H new ATOM 408 N CYS A 28 30.685 19.355 22.466 1.00 0.00 N ATOM 409 CA CYS A 28 31.587 19.157 23.603 1.00 0.00 C ATOM 410 C CYS A 28 33.014 19.426 23.157 1.00 0.00 C ATOM 411 O CYS A 28 33.536 18.751 22.269 1.00 0.00 O ATOM 412 CB CYS A 28 31.459 17.744 24.184 1.00 0.00 C ATOM 413 SG CYS A 28 29.770 17.141 24.453 1.00 0.00 S ATOM 0 H CYS A 28 30.388 18.490 22.015 1.00 0.00 H new ATOM 0 HA CYS A 28 31.312 19.855 24.394 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.968 17.051 23.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.989 17.715 25.136 1.00 0.00 H new ATOM 418 N VAL A 29 33.646 20.409 23.790 1.00 0.00 N ATOM 419 CA VAL A 29 34.905 20.987 23.346 1.00 0.00 C ATOM 420 C VAL A 29 36.076 20.688 24.299 1.00 0.00 C ATOM 421 O VAL A 29 35.894 20.543 25.508 1.00 0.00 O ATOM 422 CB VAL A 29 34.657 22.478 23.073 1.00 0.00 C ATOM 423 CG1 VAL A 29 35.121 23.423 24.170 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.868 22.964 21.649 1.00 0.00 C ATOM 0 H VAL A 29 33.287 20.834 24.645 1.00 0.00 H new ATOM 0 HA VAL A 29 35.235 20.517 22.420 1.00 0.00 H new ATOM 0 HB VAL A 29 33.570 22.531 23.141 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.901 24.451 23.882 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.600 23.187 25.098 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.195 23.309 24.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.659 24.032 21.595 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.900 22.780 21.351 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.196 22.428 20.978 1.00 0.00 H new ATOM 434 N PRO A 30 37.301 20.653 23.766 1.00 0.00 N ATOM 435 CA PRO A 30 38.525 20.180 24.410 1.00 0.00 C ATOM 436 C PRO A 30 39.130 21.161 25.433 1.00 0.00 C ATOM 437 O PRO A 30 40.117 20.822 26.097 1.00 0.00 O ATOM 438 CB PRO A 30 39.479 19.935 23.233 1.00 0.00 C ATOM 439 CG PRO A 30 39.061 20.976 22.193 1.00 0.00 C ATOM 440 CD PRO A 30 37.560 21.140 22.436 1.00 0.00 C ATOM 0 HA PRO A 30 38.329 19.293 25.012 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.520 20.063 23.530 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.381 18.921 22.844 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.595 21.916 22.329 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.269 20.636 21.178 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.265 22.185 22.342 1.00 0.00 H new ATOM 0 HD3 PRO A 30 36.985 20.579 21.699 1.00 0.00 H new ATOM 448 N TYR A 31 38.583 22.377 25.538 1.00 0.00 N ATOM 449 CA TYR A 31 39.085 23.481 26.365 1.00 0.00 C ATOM 450 C TYR A 31 38.750 23.304 27.852 1.00 0.00 C ATOM 451 O TYR A 31 39.688 22.989 28.621 1.00 0.00 O ATOM 452 CB TYR A 31 38.586 24.818 25.785 1.00 0.00 C ATOM 453 CG TYR A 31 38.809 25.039 24.293 1.00 0.00 C ATOM 454 CD1 TYR A 31 39.968 24.563 23.642 1.00 0.00 C ATOM 455 CD2 TYR A 31 37.831 25.728 23.547 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.130 24.746 22.253 1.00 0.00 C ATOM 457 CE2 TYR A 31 37.992 25.918 22.161 1.00 0.00 C ATOM 458 CZ TYR A 31 39.139 25.420 21.510 1.00 0.00 C ATOM 459 OH TYR A 31 39.304 25.595 20.173 1.00 0.00 O ATOM 460 OXT TYR A 31 37.565 23.444 28.243 1.00 0.00 O1- ATOM 0 H TYR A 31 37.739 22.631 25.025 1.00 0.00 H new ATOM 0 HA TYR A 31 40.174 23.480 26.329 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.518 24.899 25.986 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.075 25.628 26.326 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.734 24.056 24.210 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.952 26.113 24.042 1.00 0.00 H new ATOM 0 HE1 TYR A 31 41.013 24.370 21.758 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.237 26.445 21.597 1.00 0.00 H new ATOM 0 HH TYR A 31 38.532 26.077 19.808 1.00 0.00 H new