USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.268) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 88:sc= 0.0536 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 9.576 -4.700 -8.561 1.00 0.00 N ATOM 49 CA LYS A 4 9.018 -4.062 -7.379 1.00 0.00 C ATOM 50 C LYS A 4 9.540 -2.613 -7.315 1.00 0.00 C ATOM 51 O LYS A 4 10.690 -2.386 -7.684 1.00 0.00 O ATOM 52 CB LYS A 4 9.448 -4.894 -6.159 1.00 0.00 C ATOM 53 CG LYS A 4 8.981 -4.309 -4.815 1.00 0.00 C ATOM 54 CD LYS A 4 9.652 -4.970 -3.611 1.00 0.00 C ATOM 55 CE LYS A 4 9.253 -6.441 -3.507 1.00 0.00 C ATOM 56 NZ LYS A 4 9.771 -7.057 -2.264 1.00 0.00 N ATOM 0 HA LYS A 4 7.929 -4.019 -7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.053 -5.905 -6.262 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.535 -4.976 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.190 -3.239 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.900 -4.424 -4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.735 -4.888 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.368 -4.446 -2.698 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.167 -6.527 -3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.636 -6.985 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.183 -7.877 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.753 -7.367 -2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.741 -6.360 -1.493 1.00 0.00 H new ATOM 70 N PRO A 5 8.721 -1.647 -6.864 1.00 0.00 N ATOM 71 CA PRO A 5 9.105 -0.257 -6.688 1.00 0.00 C ATOM 72 C PRO A 5 10.019 -0.148 -5.483 1.00 0.00 C ATOM 73 O PRO A 5 9.791 -0.800 -4.461 1.00 0.00 O ATOM 74 CB PRO A 5 7.799 0.512 -6.447 1.00 0.00 C ATOM 75 CG PRO A 5 6.864 -0.535 -5.845 1.00 0.00 C ATOM 76 CD PRO A 5 7.326 -1.807 -6.538 1.00 0.00 C ATOM 0 HA PRO A 5 9.638 0.142 -7.551 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.949 1.352 -5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.398 0.920 -7.375 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.967 -0.600 -4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.817 -0.315 -6.053 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.182 -2.670 -5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.741 -1.985 -7.440 1.00 0.00 H new ATOM 84 N GLU A 6 11.042 0.696 -5.582 1.00 0.00 N ATOM 85 CA GLU A 6 11.907 0.904 -4.437 1.00 0.00 C ATOM 86 C GLU A 6 11.196 1.696 -3.320 1.00 0.00 C ATOM 87 O GLU A 6 10.189 2.366 -3.560 1.00 0.00 O ATOM 88 CB GLU A 6 13.201 1.628 -4.866 1.00 0.00 C ATOM 89 CG GLU A 6 14.266 0.724 -5.502 1.00 0.00 C ATOM 90 CD GLU A 6 13.750 -0.060 -6.713 1.00 0.00 C ATOM 91 OE1 GLU A 6 13.274 0.599 -7.668 1.00 0.00 O ATOM 92 OE2 GLU A 6 13.818 -1.308 -6.648 1.00 0.00 O ATOM 0 H GLU A 6 11.284 1.229 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 6 12.163 -0.076 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.942 2.414 -5.575 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.634 2.116 -3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 6 15.115 1.335 -5.808 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.632 0.022 -4.752 1.00 0.00 H new ATOM 99 N ALA A 7 11.743 1.650 -2.097 1.00 0.00 N ATOM 100 CA ALA A 7 11.214 2.379 -0.941 1.00 0.00 C ATOM 101 C ALA A 7 11.028 3.865 -1.186 1.00 0.00 C ATOM 102 O ALA A 7 11.842 4.479 -1.883 1.00 0.00 O ATOM 103 CB ALA A 7 12.116 2.119 0.276 1.00 0.00 C ATOM 0 H ALA A 7 12.574 1.099 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 7 10.211 1.999 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.727 2.659 1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.134 1.051 0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.128 2.462 0.059 1.00 0.00 H new ATOM 109 N PRO A 8 9.950 4.449 -0.619 1.00 0.00 N ATOM 110 CA PRO A 8 9.623 5.800 -0.949 1.00 0.00 C ATOM 111 C PRO A 8 10.639 6.755 -0.319 1.00 0.00 C ATOM 112 O PRO A 8 11.423 6.383 0.558 1.00 0.00 O ATOM 113 CB PRO A 8 8.208 6.053 -0.414 1.00 0.00 C ATOM 114 CG PRO A 8 8.174 5.146 0.801 1.00 0.00 C ATOM 115 CD PRO A 8 8.878 3.930 0.218 1.00 0.00 C ATOM 0 HA PRO A 8 9.655 5.970 -2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.051 7.099 -0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.441 5.790 -1.143 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.703 5.568 1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.159 4.925 1.132 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.274 3.292 1.008 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.187 3.322 -0.366 1.00 0.00 H new ATOM 123 N GLY A 9 10.577 8.021 -0.726 1.00 0.00 N ATOM 124 CA GLY A 9 11.371 9.058 -0.081 1.00 0.00 C ATOM 125 C GLY A 9 11.017 9.178 1.406 1.00 0.00 C ATOM 126 O GLY A 9 9.845 9.211 1.771 1.00 0.00 O ATOM 0 H GLY A 9 9.990 8.349 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.431 8.829 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.200 10.013 -0.577 1.00 0.00 H new ATOM 130 N GLU A 10 12.027 9.299 2.268 1.00 0.00 N ATOM 131 CA GLU A 10 11.822 9.544 3.703 1.00 0.00 C ATOM 132 C GLU A 10 11.089 10.872 3.970 1.00 0.00 C ATOM 133 O GLU A 10 10.362 10.996 4.950 1.00 0.00 O ATOM 134 CB GLU A 10 13.188 9.480 4.396 1.00 0.00 C ATOM 135 CG GLU A 10 13.084 9.408 5.924 1.00 0.00 C ATOM 136 CD GLU A 10 14.323 8.714 6.503 1.00 0.00 C ATOM 137 OE1 GLU A 10 14.270 7.467 6.600 1.00 0.00 O ATOM 138 OE2 GLU A 10 15.321 9.415 6.791 1.00 0.00 O ATOM 0 H GLU A 10 13.008 9.231 1.997 1.00 0.00 H new ATOM 0 HA GLU A 10 11.169 8.775 4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.732 8.608 4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.771 10.358 4.118 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.993 10.412 6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.185 8.863 6.210 1.00 0.00 H new ATOM 145 N ASP A 11 11.194 11.814 3.029 1.00 0.00 N ATOM 146 CA ASP A 11 10.497 13.097 3.000 1.00 0.00 C ATOM 147 C ASP A 11 9.311 13.088 1.990 1.00 0.00 C ATOM 148 O ASP A 11 8.825 14.151 1.597 1.00 0.00 O ATOM 149 CB ASP A 11 11.554 14.200 2.768 1.00 0.00 C ATOM 150 CG ASP A 11 12.489 14.356 3.983 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.118 15.110 4.914 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.564 13.716 3.970 1.00 0.00 O ATOM 0 H ASP A 11 11.804 11.692 2.221 1.00 0.00 H new ATOM 0 HA ASP A 11 10.008 13.305 3.952 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.144 13.959 1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.054 15.148 2.569 1.00 0.00 H new ATOM 157 N ALA A 12 8.832 11.897 1.565 1.00 0.00 N ATOM 158 CA ALA A 12 7.655 11.705 0.698 1.00 0.00 C ATOM 159 C ALA A 12 6.329 11.912 1.462 1.00 0.00 C ATOM 160 O ALA A 12 6.247 11.734 2.678 1.00 0.00 O ATOM 161 CB ALA A 12 7.683 10.307 0.005 1.00 0.00 C ATOM 0 H ALA A 12 9.272 11.015 1.827 1.00 0.00 H new ATOM 0 HA ALA A 12 7.706 12.471 -0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.802 10.197 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.581 10.222 -0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.685 9.525 0.764 1.00 0.00 H new ATOM 167 N SER A 13 5.261 12.264 0.739 1.00 0.00 N ATOM 168 CA SER A 13 3.913 12.481 1.274 1.00 0.00 C ATOM 169 C SER A 13 3.171 11.223 1.695 1.00 0.00 C ATOM 170 O SER A 13 3.360 10.155 1.125 1.00 0.00 O ATOM 171 CB SER A 13 3.062 13.260 0.247 1.00 0.00 C ATOM 172 OG SER A 13 3.868 14.052 -0.615 1.00 0.00 O ATOM 0 H SER A 13 5.313 12.411 -0.269 1.00 0.00 H new ATOM 0 HA SER A 13 4.059 13.054 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.476 12.558 -0.347 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.354 13.901 0.773 1.00 0.00 H new ATOM 0 HG SER A 13 3.295 14.529 -1.252 1.00 0.00 H new ATOM 178 N PRO A 14 2.278 11.336 2.695 1.00 0.00 N ATOM 179 CA PRO A 14 1.817 10.188 3.434 1.00 0.00 C ATOM 180 C PRO A 14 0.857 9.318 2.634 1.00 0.00 C ATOM 181 O PRO A 14 0.813 8.099 2.767 1.00 0.00 O ATOM 182 CB PRO A 14 1.097 10.710 4.702 1.00 0.00 C ATOM 183 CG PRO A 14 0.896 12.181 4.376 1.00 0.00 C ATOM 184 CD PRO A 14 2.231 12.365 3.676 1.00 0.00 C ATOM 0 HA PRO A 14 2.677 9.564 3.677 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.150 10.198 4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.700 10.571 5.599 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.037 12.370 3.732 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.777 12.810 5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.303 13.351 3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.060 12.279 4.378 1.00 0.00 H new ATOM 192 N GLU A 15 0.080 9.968 1.772 1.00 0.00 N ATOM 193 CA GLU A 15 -0.749 9.291 0.791 1.00 0.00 C ATOM 194 C GLU A 15 0.099 8.442 -0.181 1.00 0.00 C ATOM 195 O GLU A 15 -0.307 7.337 -0.547 1.00 0.00 O ATOM 196 CB GLU A 15 -1.581 10.369 0.091 1.00 0.00 C ATOM 197 CG GLU A 15 -2.555 9.759 -0.921 1.00 0.00 C ATOM 198 CD GLU A 15 -3.578 10.761 -1.481 1.00 0.00 C ATOM 199 OE1 GLU A 15 -3.549 11.947 -1.080 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.385 10.323 -2.331 1.00 0.00 O ATOM 0 H GLU A 15 0.011 10.985 1.738 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.417 8.573 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.138 10.940 0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.918 11.069 -0.417 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.986 9.335 -1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.089 8.936 -0.446 1.00 0.00 H new ATOM 207 N GLU A 16 1.312 8.902 -0.533 1.00 0.00 N ATOM 208 CA GLU A 16 2.263 8.159 -1.373 1.00 0.00 C ATOM 209 C GLU A 16 2.675 6.844 -0.704 1.00 0.00 C ATOM 210 O GLU A 16 2.720 5.781 -1.332 1.00 0.00 O ATOM 211 CB GLU A 16 3.525 9.012 -1.622 1.00 0.00 C ATOM 212 CG GLU A 16 4.299 8.566 -2.861 1.00 0.00 C ATOM 213 CD GLU A 16 3.579 8.991 -4.143 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.828 10.145 -4.568 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.791 8.159 -4.666 1.00 0.00 O ATOM 0 H GLU A 16 1.663 9.813 -0.237 1.00 0.00 H new ATOM 0 HA GLU A 16 1.771 7.936 -2.320 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.236 10.057 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.177 8.954 -0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.300 8.997 -2.843 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.418 7.483 -2.849 1.00 0.00 H new ATOM 222 N LEU A 17 2.945 6.940 0.601 1.00 0.00 N ATOM 223 CA LEU A 17 3.290 5.849 1.492 1.00 0.00 C ATOM 224 C LEU A 17 2.259 4.703 1.354 1.00 0.00 C ATOM 225 O LEU A 17 2.642 3.565 1.074 1.00 0.00 O ATOM 226 CB LEU A 17 3.492 6.459 2.918 1.00 0.00 C ATOM 227 CG LEU A 17 4.946 6.705 3.349 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.829 5.450 3.419 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.564 7.757 2.432 1.00 0.00 C ATOM 0 H LEU A 17 2.925 7.838 1.084 1.00 0.00 H new ATOM 0 HA LEU A 17 4.231 5.361 1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.955 7.407 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.027 5.793 3.645 1.00 0.00 H new ATOM 0 HG LEU A 17 4.905 7.060 4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.835 5.730 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.407 4.748 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.872 4.980 2.436 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.597 7.938 2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.541 7.401 1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.996 8.684 2.508 1.00 0.00 H new ATOM 241 N SER A 18 0.954 5.000 1.435 1.00 0.00 N ATOM 242 CA SER A 18 -0.141 4.026 1.259 1.00 0.00 C ATOM 243 C SER A 18 -0.068 3.239 -0.064 1.00 0.00 C ATOM 244 O SER A 18 -0.057 2.002 -0.046 1.00 0.00 O ATOM 245 CB SER A 18 -1.491 4.740 1.381 1.00 0.00 C ATOM 246 OG SER A 18 -2.533 3.789 1.504 1.00 0.00 O ATOM 0 H SER A 18 0.620 5.944 1.629 1.00 0.00 H new ATOM 0 HA SER A 18 -0.030 3.286 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.486 5.400 2.249 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.661 5.366 0.505 1.00 0.00 H new ATOM 0 HG SER A 18 -3.392 4.254 1.583 1.00 0.00 H new ATOM 252 N ARG A 19 0.023 3.944 -1.208 1.00 0.00 N ATOM 253 CA ARG A 19 0.167 3.346 -2.553 1.00 0.00 C ATOM 254 C ARG A 19 1.352 2.378 -2.621 1.00 0.00 C ATOM 255 O ARG A 19 1.210 1.264 -3.140 1.00 0.00 O ATOM 256 CB ARG A 19 0.329 4.453 -3.614 1.00 0.00 C ATOM 257 CG ARG A 19 -0.999 5.117 -4.010 1.00 0.00 C ATOM 258 CD ARG A 19 -0.789 6.427 -4.796 1.00 0.00 C ATOM 259 NE ARG A 19 -0.577 6.212 -6.242 1.00 0.00 N ATOM 260 CZ ARG A 19 0.565 5.957 -6.873 1.00 0.00 C ATOM 261 NH1 ARG A 19 1.734 5.959 -6.275 1.00 0.00 N ATOM 262 NH2 ARG A 19 0.539 5.696 -8.161 1.00 0.00 N ATOM 0 H ARG A 19 -0.002 4.964 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.740 2.777 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.008 5.215 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.794 4.028 -4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.583 4.423 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.581 5.324 -3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.657 7.071 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.070 6.956 -4.384 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.410 6.266 -6.829 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.796 6.163 -5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.580 5.756 -6.808 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.349 5.691 -8.663 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.407 5.498 -8.659 1.00 0.00 H new ATOM 276 N TYR A 20 2.502 2.796 -2.077 1.00 0.00 N ATOM 277 CA TYR A 20 3.702 1.969 -1.971 1.00 0.00 C ATOM 278 C TYR A 20 3.450 0.682 -1.168 1.00 0.00 C ATOM 279 O TYR A 20 3.700 -0.414 -1.674 1.00 0.00 O ATOM 280 CB TYR A 20 4.863 2.791 -1.386 1.00 0.00 C ATOM 281 CG TYR A 20 6.073 1.928 -1.099 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.939 1.565 -2.148 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.297 1.434 0.203 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.032 0.720 -1.891 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.399 0.598 0.463 1.00 0.00 C ATOM 286 CZ TYR A 20 8.274 0.244 -0.588 1.00 0.00 C ATOM 287 OH TYR A 20 9.374 -0.513 -0.335 1.00 0.00 O ATOM 0 H TYR A 20 2.623 3.733 -1.693 1.00 0.00 H new ATOM 0 HA TYR A 20 3.981 1.650 -2.975 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.137 3.581 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.537 3.278 -0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.764 1.935 -3.147 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.621 1.698 1.003 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.690 0.434 -2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.575 0.228 1.462 1.00 0.00 H new ATOM 0 HH TYR A 20 9.391 -0.758 0.614 1.00 0.00 H new ATOM 297 N TYR A 21 2.930 0.798 0.063 1.00 0.00 N ATOM 298 CA TYR A 21 2.631 -0.346 0.933 1.00 0.00 C ATOM 299 C TYR A 21 1.726 -1.383 0.251 1.00 0.00 C ATOM 300 O TYR A 21 2.059 -2.570 0.225 1.00 0.00 O ATOM 301 CB TYR A 21 1.992 0.138 2.247 1.00 0.00 C ATOM 302 CG TYR A 21 2.974 0.445 3.359 1.00 0.00 C ATOM 303 CD1 TYR A 21 3.549 -0.599 4.111 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.268 1.780 3.686 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.409 -0.303 5.188 1.00 0.00 C ATOM 306 CE2 TYR A 21 4.141 2.085 4.739 1.00 0.00 C ATOM 307 CZ TYR A 21 4.704 1.045 5.503 1.00 0.00 C ATOM 308 OH TYR A 21 5.493 1.359 6.565 1.00 0.00 O ATOM 0 H TYR A 21 2.703 1.698 0.485 1.00 0.00 H new ATOM 0 HA TYR A 21 3.578 -0.841 1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.407 1.034 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.295 -0.624 2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.331 -1.627 3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.816 2.580 3.119 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.842 -1.103 5.771 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.381 3.114 4.964 1.00 0.00 H new ATOM 0 HH TYR A 21 5.586 2.333 6.627 1.00 0.00 H new ATOM 318 N ALA A 22 0.597 -0.949 -0.321 1.00 0.00 N ATOM 319 CA ALA A 22 -0.297 -1.833 -1.071 1.00 0.00 C ATOM 320 C ALA A 22 0.412 -2.512 -2.262 1.00 0.00 C ATOM 321 O ALA A 22 0.220 -3.709 -2.493 1.00 0.00 O ATOM 322 CB ALA A 22 -1.542 -1.040 -1.506 1.00 0.00 C ATOM 0 H ALA A 22 0.280 0.020 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.611 -2.649 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.212 -1.693 -2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.058 -0.660 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.239 -0.205 -2.137 1.00 0.00 H new ATOM 328 N SER A 23 1.249 -1.766 -2.997 1.00 0.00 N ATOM 329 CA SER A 23 2.054 -2.292 -4.107 1.00 0.00 C ATOM 330 C SER A 23 3.102 -3.327 -3.679 1.00 0.00 C ATOM 331 O SER A 23 3.333 -4.291 -4.411 1.00 0.00 O ATOM 332 CB SER A 23 2.741 -1.144 -4.849 1.00 0.00 C ATOM 333 OG SER A 23 1.787 -0.496 -5.666 1.00 0.00 O ATOM 0 H SER A 23 1.387 -0.768 -2.835 1.00 0.00 H new ATOM 0 HA SER A 23 1.356 -2.810 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.171 -0.438 -4.138 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.562 -1.525 -5.456 1.00 0.00 H new ATOM 0 HG SER A 23 1.342 0.210 -5.152 1.00 0.00 H new ATOM 339 N LEU A 24 3.711 -3.176 -2.495 1.00 0.00 N ATOM 340 CA LEU A 24 4.684 -4.133 -1.961 1.00 0.00 C ATOM 341 C LEU A 24 4.099 -5.551 -1.875 1.00 0.00 C ATOM 342 O LEU A 24 4.660 -6.498 -2.437 1.00 0.00 O ATOM 343 CB LEU A 24 5.188 -3.636 -0.592 1.00 0.00 C ATOM 344 CG LEU A 24 6.214 -4.562 0.087 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.378 -4.895 -0.849 1.00 0.00 C ATOM 346 CD2 LEU A 24 6.773 -3.900 1.349 1.00 0.00 C ATOM 0 H LEU A 24 3.540 -2.381 -1.879 1.00 0.00 H new ATOM 0 HA LEU A 24 5.530 -4.195 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.636 -2.651 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.333 -3.513 0.073 1.00 0.00 H new ATOM 0 HG LEU A 24 5.694 -5.485 0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.082 -5.550 -0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.997 -5.397 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.885 -3.975 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.497 -4.566 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.261 -2.963 1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.959 -3.700 2.046 1.00 0.00 H new ATOM 358 N ARG A 25 2.953 -5.689 -1.192 1.00 0.00 N ATOM 359 CA ARG A 25 2.231 -6.963 -1.083 1.00 0.00 C ATOM 360 C ARG A 25 1.811 -7.480 -2.464 1.00 0.00 C ATOM 361 O ARG A 25 1.902 -8.680 -2.712 1.00 0.00 O ATOM 362 CB ARG A 25 1.043 -6.796 -0.117 1.00 0.00 C ATOM 363 CG ARG A 25 0.505 -8.118 0.467 1.00 0.00 C ATOM 364 CD ARG A 25 -0.444 -8.864 -0.480 1.00 0.00 C ATOM 365 NE ARG A 25 -1.160 -9.964 0.192 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.210 -10.619 -0.295 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.706 -10.332 -1.475 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.788 -11.574 0.396 1.00 0.00 N ATOM 0 H ARG A 25 2.501 -4.919 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 25 2.891 -7.725 -0.668 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.347 -6.147 0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.233 -6.288 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.346 -8.767 0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.017 -7.908 1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.168 -8.161 -0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.125 -9.264 -1.319 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.820 -10.247 1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.286 -9.593 -2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.512 -10.848 -1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.432 -11.822 1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.593 -12.068 0.010 1.00 0.00 H new ATOM 382 N HIS A 26 1.406 -6.583 -3.372 1.00 0.00 N ATOM 383 CA HIS A 26 1.010 -6.923 -4.740 1.00 0.00 C ATOM 384 C HIS A 26 2.079 -7.745 -5.471 1.00 0.00 C ATOM 385 O HIS A 26 1.777 -8.819 -5.986 1.00 0.00 O ATOM 386 CB HIS A 26 0.665 -5.649 -5.527 1.00 0.00 C ATOM 387 CG HIS A 26 -0.332 -5.904 -6.621 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.644 -6.271 -6.424 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.118 -5.808 -7.971 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.202 -6.425 -7.636 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.321 -6.133 -8.606 1.00 0.00 N ATOM 0 H HIS A 26 1.344 -5.585 -3.171 1.00 0.00 H new ATOM 0 HA HIS A 26 0.122 -7.551 -4.675 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.266 -4.900 -4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.576 -5.234 -5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.807 -5.533 -8.455 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.221 -6.741 -7.807 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.495 -6.146 -9.611 1.00 0.00 H new ATOM 399 N TYR A 27 3.334 -7.271 -5.466 1.00 0.00 N ATOM 400 CA TYR A 27 4.463 -8.033 -6.002 1.00 0.00 C ATOM 401 C TYR A 27 4.654 -9.365 -5.270 1.00 0.00 C ATOM 402 O TYR A 27 4.787 -10.399 -5.922 1.00 0.00 O ATOM 403 CB TYR A 27 5.748 -7.202 -5.943 1.00 0.00 C ATOM 404 CG TYR A 27 6.974 -8.017 -6.310 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.296 -8.223 -7.664 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.741 -8.637 -5.300 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.406 -9.012 -8.005 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.873 -9.402 -5.640 1.00 0.00 C ATOM 409 CZ TYR A 27 9.215 -9.571 -6.997 1.00 0.00 C ATOM 410 OH TYR A 27 10.369 -10.191 -7.350 1.00 0.00 O ATOM 0 H TYR A 27 3.590 -6.357 -5.093 1.00 0.00 H new ATOM 0 HA TYR A 27 4.236 -8.262 -7.043 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.661 -6.353 -6.621 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.871 -6.796 -4.939 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.691 -7.775 -8.439 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.459 -8.524 -4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.640 -9.191 -9.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.475 -9.856 -4.867 1.00 0.00 H new ATOM 0 HH TYR A 27 10.820 -10.525 -6.547 1.00 0.00 H new ATOM 420 N LEU A 28 4.648 -9.358 -3.928 1.00 0.00 N ATOM 421 CA LEU A 28 4.825 -10.571 -3.120 1.00 0.00 C ATOM 422 C LEU A 28 3.814 -11.663 -3.508 1.00 0.00 C ATOM 423 O LEU A 28 4.176 -12.832 -3.603 1.00 0.00 O ATOM 424 CB LEU A 28 4.745 -10.209 -1.626 1.00 0.00 C ATOM 425 CG LEU A 28 5.434 -11.186 -0.650 1.00 0.00 C ATOM 426 CD1 LEU A 28 4.762 -12.560 -0.552 1.00 0.00 C ATOM 427 CD2 LEU A 28 6.929 -11.356 -0.966 1.00 0.00 C ATOM 0 H LEU A 28 4.520 -8.511 -3.374 1.00 0.00 H new ATOM 0 HA LEU A 28 5.812 -10.989 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.185 -9.221 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.694 -10.132 -1.348 1.00 0.00 H new ATOM 0 HG LEU A 28 5.324 -10.714 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.310 -13.183 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.735 -12.439 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.763 -13.036 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.374 -12.052 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.045 -11.746 -1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.429 -10.390 -0.890 1.00 0.00 H new ATOM 439 N ASN A 29 2.576 -11.280 -3.839 1.00 0.00 N ATOM 440 CA ASN A 29 1.533 -12.187 -4.315 1.00 0.00 C ATOM 441 C ASN A 29 1.939 -12.997 -5.568 1.00 0.00 C ATOM 442 O ASN A 29 1.419 -14.089 -5.782 1.00 0.00 O ATOM 443 CB ASN A 29 0.261 -11.363 -4.571 1.00 0.00 C ATOM 444 CG ASN A 29 -1.003 -12.190 -4.418 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.463 -12.463 -3.321 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.627 -12.576 -5.510 1.00 0.00 N ATOM 0 H ASN A 29 2.268 -10.309 -3.781 1.00 0.00 H new ATOM 0 HA ASN A 29 1.357 -12.937 -3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.229 -10.523 -3.877 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.299 -10.944 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.497 -13.104 -5.441 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.241 -12.347 -6.426 1.00 0.00 H new ATOM 453 N LEU A 30 2.882 -12.500 -6.384 1.00 0.00 N ATOM 454 CA LEU A 30 3.435 -13.217 -7.539 1.00 0.00 C ATOM 455 C LEU A 30 4.496 -14.262 -7.138 1.00 0.00 C ATOM 456 O LEU A 30 4.739 -15.215 -7.878 1.00 0.00 O ATOM 457 CB LEU A 30 3.979 -12.164 -8.528 1.00 0.00 C ATOM 458 CG LEU A 30 4.193 -12.706 -9.956 1.00 0.00 C ATOM 459 CD1 LEU A 30 3.953 -11.593 -10.980 1.00 0.00 C ATOM 460 CD2 LEU A 30 5.597 -13.297 -10.174 1.00 0.00 C ATOM 0 H LEU A 30 3.287 -11.573 -6.256 1.00 0.00 H new ATOM 0 HA LEU A 30 2.650 -13.800 -8.020 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.286 -11.324 -8.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.926 -11.778 -8.150 1.00 0.00 H new ATOM 0 HG LEU A 30 3.474 -13.515 -10.091 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.106 -11.985 -11.986 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.931 -11.226 -10.885 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.651 -10.775 -10.799 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.684 -13.661 -11.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.348 -12.526 -9.998 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.756 -14.123 -9.481 1.00 0.00 H new ATOM 472 N VAL A 31 5.084 -14.126 -5.944 1.00 0.00 N ATOM 473 CA VAL A 31 6.106 -15.020 -5.372 1.00 0.00 C ATOM 474 C VAL A 31 5.470 -16.262 -4.711 1.00 0.00 C ATOM 475 O VAL A 31 6.171 -17.098 -4.148 1.00 0.00 O ATOM 476 CB VAL A 31 7.030 -14.250 -4.389 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.351 -15.003 -4.125 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.395 -12.839 -4.889 1.00 0.00 C ATOM 0 H VAL A 31 4.852 -13.355 -5.318 1.00 0.00 H new ATOM 0 HA VAL A 31 6.728 -15.383 -6.191 1.00 0.00 H new ATOM 0 HB VAL A 31 6.448 -14.171 -3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.966 -14.428 -3.432 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.133 -15.979 -3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 31 8.889 -15.134 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.042 -12.351 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.916 -12.915 -5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.486 -12.252 -5.018 1.00 0.00 H new ATOM 488 N THR A 32 4.142 -16.417 -4.800 1.00 0.00 N ATOM 489 CA THR A 32 3.361 -17.502 -4.191 1.00 0.00 C ATOM 490 C THR A 32 2.381 -18.109 -5.208 1.00 0.00 C ATOM 491 O THR A 32 1.163 -18.026 -5.088 1.00 0.00 O ATOM 492 CB THR A 32 2.726 -17.024 -2.869 1.00 0.00 C ATOM 493 OG1 THR A 32 1.971 -18.045 -2.251 1.00 0.00 O ATOM 494 CG2 THR A 32 1.872 -15.759 -3.010 1.00 0.00 C ATOM 0 H THR A 32 3.558 -15.762 -5.320 1.00 0.00 H new ATOM 0 HA THR A 32 4.015 -18.328 -3.914 1.00 0.00 H new ATOM 0 HB THR A 32 3.572 -16.766 -2.233 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.585 -17.707 -1.416 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.461 -15.487 -2.038 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.490 -14.943 -3.384 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.057 -15.946 -3.709 1.00 0.00 H new