USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 13 CYS SG : rot 120:sc= 0.294 USER MOD Set 1.2: A 16 CYS SG : rot -36:sc= 0.623 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.4 K(o=-6,f=-8.5) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -4.55! C(o=-6!,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.274) USER MOD Single : A 24 SER OG : rot 180:sc= -0.161 USER MOD Single : A 25 GLN : amide:sc=-0.00328 K(o=-0.0033,f=-1.8) USER MOD Single : A 30 GLN : amide:sc= -0.286 K(o=-0.29,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.469 5.429 -5.359 1.00 0.00 N ATOM 82 CA LYS A 9 4.626 5.459 -3.910 1.00 0.00 C ATOM 83 C LYS A 9 5.464 4.278 -3.429 1.00 0.00 C ATOM 84 O LYS A 9 5.388 3.173 -3.965 1.00 0.00 O ATOM 85 CB LYS A 9 3.257 5.437 -3.227 1.00 0.00 C ATOM 86 CG LYS A 9 2.473 6.727 -3.395 1.00 0.00 C ATOM 87 CD LYS A 9 1.748 6.770 -4.729 1.00 0.00 C ATOM 88 CE LYS A 9 0.469 7.589 -4.642 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.210 7.699 -5.963 1.00 0.00 N ATOM 0 HA LYS A 9 5.143 6.381 -3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.672 4.611 -3.631 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.394 5.241 -2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.751 6.823 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.150 7.578 -3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.404 7.197 -5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.511 5.755 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.209 7.129 -3.923 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.701 8.586 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.077 8.264 -5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.427 8.161 -6.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.455 6.749 -6.308 1.00 0.00 H new ATOM 103 N PRO A 10 6.283 4.516 -2.393 1.00 0.00 N ATOM 104 CA PRO A 10 7.149 3.483 -1.816 1.00 0.00 C ATOM 105 C PRO A 10 6.358 2.412 -1.073 1.00 0.00 C ATOM 106 O PRO A 10 6.550 1.217 -1.298 1.00 0.00 O ATOM 107 CB PRO A 10 8.034 4.266 -0.843 1.00 0.00 C ATOM 108 CG PRO A 10 7.230 5.467 -0.482 1.00 0.00 C ATOM 109 CD PRO A 10 6.425 5.810 -1.705 1.00 0.00 C ATOM 0 HA PRO A 10 7.707 2.944 -2.582 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.275 3.672 0.038 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.980 4.547 -1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.580 5.260 0.368 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.876 6.297 -0.195 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.456 6.234 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.935 6.543 -2.329 1.00 0.00 H new ATOM 117 N TYR A 11 5.470 2.847 -0.187 1.00 0.00 N ATOM 118 CA TYR A 11 4.651 1.925 0.591 1.00 0.00 C ATOM 119 C TYR A 11 3.555 1.309 -0.272 1.00 0.00 C ATOM 120 O TYR A 11 2.912 1.997 -1.065 1.00 0.00 O ATOM 121 CB TYR A 11 4.029 2.647 1.787 1.00 0.00 C ATOM 122 CG TYR A 11 5.021 3.459 2.588 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.288 4.783 2.263 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.692 2.902 3.670 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.195 5.529 2.991 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.600 3.641 4.405 1.00 0.00 C ATOM 127 CZ TYR A 11 6.848 4.953 4.061 1.00 0.00 C ATOM 128 OH TYR A 11 7.751 5.693 4.790 1.00 0.00 O ATOM 0 H TYR A 11 5.299 3.833 0.011 1.00 0.00 H new ATOM 0 HA TYR A 11 5.295 1.124 0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.237 3.306 1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.562 1.911 2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.778 5.237 1.427 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.501 1.874 3.941 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.392 6.557 2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.112 3.193 5.244 1.00 0.00 H new ATOM 0 HH TYR A 11 8.122 5.140 5.509 1.00 0.00 H new ATOM 138 N VAL A 12 3.346 0.005 -0.112 1.00 0.00 N ATOM 139 CA VAL A 12 2.327 -0.705 -0.874 1.00 0.00 C ATOM 140 C VAL A 12 1.700 -1.822 -0.046 1.00 0.00 C ATOM 141 O VAL A 12 2.372 -2.783 0.330 1.00 0.00 O ATOM 142 CB VAL A 12 2.910 -1.305 -2.168 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.840 -2.072 -2.930 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.515 -0.213 -3.036 1.00 0.00 C ATOM 0 H VAL A 12 3.870 -0.580 0.539 1.00 0.00 H new ATOM 0 HA VAL A 12 1.560 0.025 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 12 3.702 -2.004 -1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.270 -2.489 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.458 -2.880 -2.306 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.024 -1.397 -3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.922 -0.655 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.745 0.512 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.313 0.288 -2.487 1.00 0.00 H new ATOM 154 N CYS A 13 0.408 -1.689 0.234 1.00 0.00 N ATOM 155 CA CYS A 13 -0.311 -2.686 1.018 1.00 0.00 C ATOM 156 C CYS A 13 -0.025 -4.093 0.502 1.00 0.00 C ATOM 157 O CYS A 13 0.364 -4.275 -0.652 1.00 0.00 O ATOM 158 CB CYS A 13 -1.815 -2.411 0.974 1.00 0.00 C ATOM 159 SG CYS A 13 -2.829 -3.692 1.780 1.00 0.00 S ATOM 0 H CYS A 13 -0.163 -0.900 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 13 0.034 -2.619 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.012 -1.452 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.126 -2.318 -0.066 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.508 -3.160 2.753 1.00 0.00 H new ATOM 164 N SER A 14 -0.221 -5.085 1.365 1.00 0.00 N ATOM 165 CA SER A 14 0.019 -6.476 0.998 1.00 0.00 C ATOM 166 C SER A 14 -1.298 -7.224 0.814 1.00 0.00 C ATOM 167 O SER A 14 -1.412 -8.100 -0.043 1.00 0.00 O ATOM 168 CB SER A 14 0.868 -7.168 2.067 1.00 0.00 C ATOM 169 OG SER A 14 1.496 -8.327 1.547 1.00 0.00 O ATOM 0 H SER A 14 -0.545 -4.951 2.323 1.00 0.00 H new ATOM 0 HA SER A 14 0.559 -6.489 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.624 -6.477 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.240 -7.440 2.915 1.00 0.00 H new ATOM 0 HG SER A 14 2.034 -8.750 2.248 1.00 0.00 H new ATOM 175 N ASP A 15 -2.289 -6.873 1.626 1.00 0.00 N ATOM 176 CA ASP A 15 -3.598 -7.510 1.554 1.00 0.00 C ATOM 177 C ASP A 15 -4.194 -7.371 0.156 1.00 0.00 C ATOM 178 O ASP A 15 -4.446 -8.366 -0.524 1.00 0.00 O ATOM 179 CB ASP A 15 -4.545 -6.897 2.587 1.00 0.00 C ATOM 180 CG ASP A 15 -5.712 -7.807 2.915 1.00 0.00 C ATOM 181 OD1 ASP A 15 -6.566 -8.019 2.029 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.772 -8.308 4.058 1.00 0.00 O ATOM 0 H ASP A 15 -2.210 -6.151 2.342 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.471 -8.570 1.772 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.990 -6.679 3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.924 -5.947 2.210 1.00 0.00 H new ATOM 187 N CYS A 16 -4.416 -6.131 -0.267 1.00 0.00 N ATOM 188 CA CYS A 16 -4.983 -5.861 -1.582 1.00 0.00 C ATOM 189 C CYS A 16 -3.886 -5.533 -2.591 1.00 0.00 C ATOM 190 O CYS A 16 -3.920 -5.990 -3.732 1.00 0.00 O ATOM 191 CB CYS A 16 -5.981 -4.704 -1.503 1.00 0.00 C ATOM 192 SG CYS A 16 -5.286 -3.169 -0.811 1.00 0.00 S ATOM 0 H CYS A 16 -4.211 -5.297 0.283 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.503 -6.758 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.363 -4.499 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.831 -5.012 -0.894 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.433 -3.462 0.125 1.00 0.00 H new ATOM 197 N GLY A 17 -2.911 -4.738 -2.159 1.00 0.00 N ATOM 198 CA GLY A 17 -1.817 -4.363 -3.036 1.00 0.00 C ATOM 199 C GLY A 17 -1.859 -2.897 -3.419 1.00 0.00 C ATOM 200 O GLY A 17 -1.307 -2.500 -4.446 1.00 0.00 O ATOM 0 H GLY A 17 -2.859 -4.347 -1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.869 -4.580 -2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.853 -4.973 -3.939 1.00 0.00 H new ATOM 204 N LYS A 18 -2.516 -2.089 -2.593 1.00 0.00 N ATOM 205 CA LYS A 18 -2.629 -0.658 -2.851 1.00 0.00 C ATOM 206 C LYS A 18 -1.307 0.050 -2.572 1.00 0.00 C ATOM 207 O LYS A 18 -0.364 -0.553 -2.060 1.00 0.00 O ATOM 208 CB LYS A 18 -3.737 -0.050 -1.989 1.00 0.00 C ATOM 209 CG LYS A 18 -4.292 1.252 -2.540 1.00 0.00 C ATOM 210 CD LYS A 18 -5.742 1.456 -2.136 1.00 0.00 C ATOM 211 CE LYS A 18 -6.448 2.432 -3.066 1.00 0.00 C ATOM 212 NZ LYS A 18 -5.906 3.813 -2.935 1.00 0.00 N ATOM 0 H LYS A 18 -2.978 -2.401 -1.739 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.880 -0.522 -3.903 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.549 -0.771 -1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.350 0.126 -0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.692 2.087 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.213 1.251 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.263 0.498 -2.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.787 1.830 -1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.339 2.095 -4.097 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.515 2.438 -2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.413 4.448 -3.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.033 4.145 -1.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.893 3.812 -3.171 1.00 0.00 H new ATOM 226 N ALA A 19 -1.246 1.334 -2.910 1.00 0.00 N ATOM 227 CA ALA A 19 -0.041 2.125 -2.692 1.00 0.00 C ATOM 228 C ALA A 19 -0.345 3.374 -1.872 1.00 0.00 C ATOM 229 O ALA A 19 -1.442 3.927 -1.947 1.00 0.00 O ATOM 230 CB ALA A 19 0.587 2.507 -4.025 1.00 0.00 C ATOM 0 H ALA A 19 -2.017 1.848 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 19 0.667 1.516 -2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.486 3.097 -3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.849 1.604 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.124 3.094 -4.607 1.00 0.00 H new ATOM 236 N PHE A 20 0.633 3.812 -1.086 1.00 0.00 N ATOM 237 CA PHE A 20 0.469 4.995 -0.249 1.00 0.00 C ATOM 238 C PHE A 20 1.769 5.791 -0.172 1.00 0.00 C ATOM 239 O PHE A 20 2.851 5.223 -0.015 1.00 0.00 O ATOM 240 CB PHE A 20 0.020 4.593 1.157 1.00 0.00 C ATOM 241 CG PHE A 20 -1.298 3.873 1.182 1.00 0.00 C ATOM 242 CD1 PHE A 20 -2.489 4.581 1.190 1.00 0.00 C ATOM 243 CD2 PHE A 20 -1.346 2.489 1.199 1.00 0.00 C ATOM 244 CE1 PHE A 20 -3.704 3.922 1.212 1.00 0.00 C ATOM 245 CE2 PHE A 20 -2.558 1.824 1.221 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.738 2.542 1.229 1.00 0.00 C ATOM 0 H PHE A 20 1.547 3.366 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.297 5.626 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.782 3.955 1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.052 5.487 1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.468 5.661 1.179 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.426 1.923 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.625 4.486 1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.582 0.744 1.232 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.686 2.025 1.249 1.00 0.00 H new ATOM 256 N THR A 21 1.656 7.111 -0.284 1.00 0.00 N ATOM 257 CA THR A 21 2.820 7.986 -0.229 1.00 0.00 C ATOM 258 C THR A 21 3.430 8.002 1.168 1.00 0.00 C ATOM 259 O THR A 21 4.644 7.878 1.328 1.00 0.00 O ATOM 260 CB THR A 21 2.460 9.427 -0.637 1.00 0.00 C ATOM 261 OG1 THR A 21 1.903 9.438 -1.956 1.00 0.00 O ATOM 262 CG2 THR A 21 3.687 10.325 -0.591 1.00 0.00 C ATOM 0 H THR A 21 0.769 7.598 -0.413 1.00 0.00 H new ATOM 0 HA THR A 21 3.548 7.588 -0.936 1.00 0.00 H new ATOM 0 HB THR A 21 1.724 9.808 0.071 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.675 10.357 -2.207 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.408 11.337 -0.883 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.091 10.338 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.442 9.944 -1.278 1.00 0.00 H new ATOM 270 N PHE A 22 2.579 8.156 2.178 1.00 0.00 N ATOM 271 CA PHE A 22 3.035 8.189 3.563 1.00 0.00 C ATOM 272 C PHE A 22 2.724 6.872 4.269 1.00 0.00 C ATOM 273 O PHE A 22 1.700 6.241 4.008 1.00 0.00 O ATOM 274 CB PHE A 22 2.376 9.350 4.311 1.00 0.00 C ATOM 275 CG PHE A 22 2.302 10.616 3.507 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.444 11.354 3.244 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.088 11.068 3.013 1.00 0.00 C ATOM 278 CE1 PHE A 22 3.379 12.520 2.504 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.017 12.233 2.272 1.00 0.00 C ATOM 280 CZ PHE A 22 2.164 12.960 2.018 1.00 0.00 C ATOM 0 H PHE A 22 1.571 8.260 2.063 1.00 0.00 H new ATOM 0 HA PHE A 22 4.115 8.334 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.368 9.057 4.605 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.933 9.543 5.228 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.397 11.014 3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.188 10.504 3.209 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.277 13.086 2.306 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.066 12.575 1.892 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.110 13.871 1.440 1.00 0.00 H new ATOM 290 N LYS A 23 3.617 6.464 5.165 1.00 0.00 N ATOM 291 CA LYS A 23 3.440 5.223 5.910 1.00 0.00 C ATOM 292 C LYS A 23 2.141 5.249 6.709 1.00 0.00 C ATOM 293 O LYS A 23 1.280 4.385 6.540 1.00 0.00 O ATOM 294 CB LYS A 23 4.625 4.997 6.852 1.00 0.00 C ATOM 295 CG LYS A 23 4.625 3.629 7.511 1.00 0.00 C ATOM 296 CD LYS A 23 6.021 3.224 7.956 1.00 0.00 C ATOM 297 CE LYS A 23 6.312 3.695 9.373 1.00 0.00 C ATOM 298 NZ LYS A 23 6.776 5.110 9.403 1.00 0.00 N ATOM 0 H LYS A 23 4.470 6.975 5.393 1.00 0.00 H new ATOM 0 HA LYS A 23 3.390 4.402 5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.552 5.122 6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.614 5.764 7.626 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.956 3.639 8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.235 2.888 6.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.121 2.140 7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.759 3.645 7.273 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.413 3.595 9.981 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.072 3.054 9.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.262 5.297 10.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.433 5.277 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.958 5.746 9.312 1.00 0.00 H new ATOM 312 N SER A 24 2.005 6.245 7.578 1.00 0.00 N ATOM 313 CA SER A 24 0.811 6.382 8.405 1.00 0.00 C ATOM 314 C SER A 24 -0.442 6.023 7.612 1.00 0.00 C ATOM 315 O SER A 24 -1.265 5.226 8.060 1.00 0.00 O ATOM 316 CB SER A 24 0.698 7.810 8.942 1.00 0.00 C ATOM 317 OG SER A 24 0.566 8.744 7.884 1.00 0.00 O ATOM 0 H SER A 24 2.707 6.970 7.728 1.00 0.00 H new ATOM 0 HA SER A 24 0.899 5.692 9.245 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.163 7.885 9.607 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.581 8.050 9.535 1.00 0.00 H new ATOM 0 HG SER A 24 0.494 9.649 8.253 1.00 0.00 H new ATOM 323 N GLN A 25 -0.579 6.619 6.431 1.00 0.00 N ATOM 324 CA GLN A 25 -1.731 6.364 5.576 1.00 0.00 C ATOM 325 C GLN A 25 -1.981 4.866 5.431 1.00 0.00 C ATOM 326 O GLN A 25 -3.121 4.406 5.506 1.00 0.00 O ATOM 327 CB GLN A 25 -1.520 6.993 4.198 1.00 0.00 C ATOM 328 CG GLN A 25 -1.925 8.457 4.129 1.00 0.00 C ATOM 329 CD GLN A 25 -3.421 8.642 3.969 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.206 7.747 4.285 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.824 9.807 3.475 1.00 0.00 N ATOM 0 H GLN A 25 0.094 7.282 6.046 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.605 6.816 6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.469 6.902 3.923 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.092 6.431 3.460 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.595 8.964 5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.412 8.933 3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.138 10.520 3.227 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.819 9.989 3.344 1.00 0.00 H new ATOM 340 N LEU A 26 -0.908 4.111 5.223 1.00 0.00 N ATOM 341 CA LEU A 26 -1.010 2.664 5.067 1.00 0.00 C ATOM 342 C LEU A 26 -1.440 2.004 6.373 1.00 0.00 C ATOM 343 O LEU A 26 -2.423 1.263 6.412 1.00 0.00 O ATOM 344 CB LEU A 26 0.329 2.085 4.607 1.00 0.00 C ATOM 345 CG LEU A 26 0.417 0.559 4.551 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.422 0.017 3.405 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.866 0.114 4.411 1.00 0.00 C ATOM 0 H LEU A 26 0.042 4.476 5.158 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.767 2.458 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.550 2.478 3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.109 2.450 5.276 1.00 0.00 H new ATOM 0 HG LEU A 26 0.022 0.157 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.347 -1.070 3.381 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.463 0.306 3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.058 0.426 2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.910 -0.974 4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.286 0.527 3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.440 0.471 5.266 1.00 0.00 H new ATOM 359 N ILE A 27 -0.699 2.281 7.441 1.00 0.00 N ATOM 360 CA ILE A 27 -1.006 1.717 8.750 1.00 0.00 C ATOM 361 C ILE A 27 -2.502 1.782 9.040 1.00 0.00 C ATOM 362 O ILE A 27 -3.082 0.842 9.582 1.00 0.00 O ATOM 363 CB ILE A 27 -0.245 2.449 9.871 1.00 0.00 C ATOM 364 CG1 ILE A 27 1.262 2.236 9.717 1.00 0.00 C ATOM 365 CG2 ILE A 27 -0.717 1.966 11.234 1.00 0.00 C ATOM 366 CD1 ILE A 27 2.088 3.019 10.713 1.00 0.00 C ATOM 0 H ILE A 27 0.118 2.892 7.426 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.688 0.675 8.727 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.452 3.516 9.794 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.484 1.175 9.828 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.560 2.520 8.708 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.170 2.493 12.016 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.784 2.164 11.341 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.536 0.895 11.323 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.146 2.819 10.545 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.895 4.084 10.588 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.819 2.718 11.725 1.00 0.00 H new ATOM 378 N VAL A 28 -3.122 2.899 8.672 1.00 0.00 N ATOM 379 CA VAL A 28 -4.551 3.087 8.890 1.00 0.00 C ATOM 380 C VAL A 28 -5.370 2.305 7.869 1.00 0.00 C ATOM 381 O VAL A 28 -6.416 1.744 8.195 1.00 0.00 O ATOM 382 CB VAL A 28 -4.940 4.576 8.812 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.439 4.747 9.001 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.169 5.382 9.845 1.00 0.00 C ATOM 0 H VAL A 28 -2.657 3.687 8.222 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.770 2.714 9.890 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.678 4.951 7.823 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.695 5.805 8.943 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.969 4.202 8.220 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.730 4.357 9.976 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.456 6.431 9.776 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.398 5.008 10.843 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.100 5.285 9.658 1.00 0.00 H new ATOM 394 N HIS A 29 -4.887 2.272 6.631 1.00 0.00 N ATOM 395 CA HIS A 29 -5.574 1.557 5.561 1.00 0.00 C ATOM 396 C HIS A 29 -5.673 0.069 5.879 1.00 0.00 C ATOM 397 O HIS A 29 -6.756 -0.513 5.838 1.00 0.00 O ATOM 398 CB HIS A 29 -4.844 1.760 4.233 1.00 0.00 C ATOM 399 CG HIS A 29 -5.079 0.659 3.246 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.249 0.529 2.528 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.286 -0.367 2.858 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.166 -0.530 1.742 1.00 0.00 C ATOM 403 NE2 HIS A 29 -4.984 -1.091 1.923 1.00 0.00 N ATOM 0 H HIS A 29 -4.023 2.732 6.344 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.583 1.960 5.477 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.163 2.705 3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.774 1.843 4.425 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.289 -0.577 3.217 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.934 -0.878 1.067 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.645 -1.926 1.446 1.00 0.00 H new ATOM 411 N GLN A 30 -4.535 -0.541 6.194 1.00 0.00 N ATOM 412 CA GLN A 30 -4.494 -1.962 6.517 1.00 0.00 C ATOM 413 C GLN A 30 -5.690 -2.360 7.376 1.00 0.00 C ATOM 414 O GLN A 30 -6.199 -3.475 7.272 1.00 0.00 O ATOM 415 CB GLN A 30 -3.193 -2.305 7.245 1.00 0.00 C ATOM 416 CG GLN A 30 -1.957 -2.197 6.365 1.00 0.00 C ATOM 417 CD GLN A 30 -0.741 -2.858 6.983 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.863 -3.707 7.866 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.442 -2.471 6.520 1.00 0.00 N ATOM 0 H GLN A 30 -3.629 -0.073 6.232 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.538 -2.522 5.583 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.079 -1.640 8.101 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.262 -3.320 7.637 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.163 -2.656 5.398 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.739 -1.145 6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.496 -1.764 5.787 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.296 -2.881 6.897 1.00 0.00 H new ATOM 428 N GLY A 31 -6.134 -1.439 8.226 1.00 0.00 N ATOM 429 CA GLY A 31 -7.267 -1.713 9.091 1.00 0.00 C ATOM 430 C GLY A 31 -8.498 -2.140 8.317 1.00 0.00 C ATOM 431 O GLY A 31 -9.158 -3.115 8.676 1.00 0.00 O ATOM 0 H GLY A 31 -5.730 -0.508 8.331 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.998 -2.496 9.800 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.499 -0.822 9.674 1.00 0.00 H new ATOM 435 N ILE A 32 -8.809 -1.406 7.253 1.00 0.00 N ATOM 436 CA ILE A 32 -9.970 -1.714 6.427 1.00 0.00 C ATOM 437 C ILE A 32 -10.037 -3.203 6.106 1.00 0.00 C ATOM 438 O ILE A 32 -11.105 -3.738 5.807 1.00 0.00 O ATOM 439 CB ILE A 32 -9.951 -0.917 5.110 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.922 -1.509 4.145 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.648 0.549 5.382 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.486 -2.589 3.248 1.00 0.00 C ATOM 0 H ILE A 32 -8.274 -0.595 6.943 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.851 -1.429 7.002 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.936 -0.984 4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.515 -0.710 3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.092 -1.921 4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.638 1.099 4.441 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.415 0.964 6.037 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.674 0.636 5.863 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.701 -2.963 2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.868 -3.407 3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.296 -2.176 2.647 1.00 0.00 H new ATOM 454 N HIS A 33 -8.888 -3.869 6.171 1.00 0.00 N ATOM 455 CA HIS A 33 -8.816 -5.299 5.889 1.00 0.00 C ATOM 456 C HIS A 33 -9.115 -6.115 7.142 1.00 0.00 C ATOM 457 O HIS A 33 -8.452 -7.116 7.418 1.00 0.00 O ATOM 458 CB HIS A 33 -7.434 -5.664 5.346 1.00 0.00 C ATOM 459 CG HIS A 33 -7.199 -5.196 3.943 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.990 -5.577 2.880 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.255 -4.373 3.431 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.542 -5.010 1.775 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.489 -4.273 2.082 1.00 0.00 N ATOM 0 H HIS A 33 -7.995 -3.442 6.416 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.568 -5.534 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.672 -5.234 5.996 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.312 -6.746 5.384 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.464 -3.885 3.981 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.964 -5.128 0.788 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.940 -3.720 1.424 1.00 0.00 H new