USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 177 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 19 CYS SG : rot 152:sc= 1.19 USER MOD Set 1.2: A 24 HIS : no HE2:sc= 0.334 K(o=1.5,f=-7!) USER MOD Set 2.1: A 12 CYS SG : rot -60:sc= -0.646 USER MOD Set 2.2: A 15 CYS SG : rot -50:sc= 0.219 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -9.05! C(o=-11!,f=-12!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -1.09 K(o=-11,f=-13) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= -0.825 (180deg=-2.55!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.278 -2.868 2.802 1.00 0.00 N ATOM 124 CA ALA A 11 4.309 -2.568 1.755 1.00 0.00 C ATOM 125 C ALA A 11 2.925 -3.093 2.121 1.00 0.00 C ATOM 126 O ALA A 11 2.794 -4.037 2.901 1.00 0.00 O ATOM 127 CB ALA A 11 4.766 -3.158 0.429 1.00 0.00 C ATOM 0 HA ALA A 11 4.243 -1.485 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.033 -2.927 -0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.731 -2.731 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.862 -4.239 0.526 1.00 0.00 H new ATOM 133 N CYS A 12 1.894 -2.476 1.554 1.00 0.00 N ATOM 134 CA CYS A 12 0.519 -2.880 1.821 1.00 0.00 C ATOM 135 C CYS A 12 0.279 -4.320 1.376 1.00 0.00 C ATOM 136 O CYS A 12 0.458 -4.657 0.206 1.00 0.00 O ATOM 137 CB CYS A 12 -0.457 -1.944 1.105 1.00 0.00 C ATOM 138 SG CYS A 12 -2.154 -1.994 1.765 1.00 0.00 S ATOM 0 H CYS A 12 1.985 -1.694 0.906 1.00 0.00 H new ATOM 0 HA CYS A 12 0.350 -2.818 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.082 -0.923 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.482 -2.203 0.047 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.629 -3.199 1.651 1.00 0.00 H new ATOM 143 N ASP A 13 -0.128 -5.164 2.318 1.00 0.00 N ATOM 144 CA ASP A 13 -0.394 -6.567 2.024 1.00 0.00 C ATOM 145 C ASP A 13 -1.752 -6.733 1.350 1.00 0.00 C ATOM 146 O ASP A 13 -1.859 -7.350 0.290 1.00 0.00 O ATOM 147 CB ASP A 13 -0.343 -7.397 3.307 1.00 0.00 C ATOM 148 CG ASP A 13 1.062 -7.852 3.648 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.853 -7.019 4.137 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.371 -9.041 3.425 1.00 0.00 O ATOM 0 H ASP A 13 -0.281 -4.901 3.292 1.00 0.00 H new ATOM 0 HA ASP A 13 0.377 -6.922 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.741 -6.808 4.133 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.987 -8.269 3.198 1.00 0.00 H new ATOM 155 N TYR A 14 -2.787 -6.178 1.971 1.00 0.00 N ATOM 156 CA TYR A 14 -4.139 -6.268 1.433 1.00 0.00 C ATOM 157 C TYR A 14 -4.136 -6.080 -0.081 1.00 0.00 C ATOM 158 O TYR A 14 -4.751 -6.854 -0.816 1.00 0.00 O ATOM 159 CB TYR A 14 -5.041 -5.219 2.086 1.00 0.00 C ATOM 160 CG TYR A 14 -4.901 -5.151 3.590 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.508 -6.096 4.407 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.159 -4.143 4.193 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.383 -6.037 5.782 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.027 -4.078 5.567 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.642 -5.027 6.357 1.00 0.00 C ATOM 166 OH TYR A 14 -4.513 -4.966 7.725 1.00 0.00 O ATOM 0 H TYR A 14 -2.715 -5.661 2.847 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.527 -7.262 1.657 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.811 -4.241 1.664 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.079 -5.438 1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.087 -6.890 3.960 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.677 -3.398 3.578 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.864 -6.779 6.403 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.446 -3.289 6.020 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.958 -4.195 7.967 1.00 0.00 H new ATOM 176 N CYS A 15 -3.439 -5.047 -0.542 1.00 0.00 N ATOM 177 CA CYS A 15 -3.354 -4.756 -1.968 1.00 0.00 C ATOM 178 C CYS A 15 -1.899 -4.671 -2.420 1.00 0.00 C ATOM 179 O CYS A 15 -1.024 -4.258 -1.658 1.00 0.00 O ATOM 180 CB CYS A 15 -4.075 -3.445 -2.286 1.00 0.00 C ATOM 181 SG CYS A 15 -3.209 -1.956 -1.692 1.00 0.00 S ATOM 0 H CYS A 15 -2.924 -4.397 0.052 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.837 -5.570 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.208 -3.369 -3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.071 -3.474 -1.843 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.892 -2.109 -0.441 1.00 0.00 H new ATOM 186 N SER A 16 -1.647 -5.065 -3.664 1.00 0.00 N ATOM 187 CA SER A 16 -0.299 -5.036 -4.217 1.00 0.00 C ATOM 188 C SER A 16 0.044 -3.646 -4.745 1.00 0.00 C ATOM 189 O SER A 16 0.472 -3.492 -5.889 1.00 0.00 O ATOM 190 CB SER A 16 -0.163 -6.068 -5.339 1.00 0.00 C ATOM 191 OG SER A 16 1.197 -6.391 -5.573 1.00 0.00 O ATOM 0 H SER A 16 -2.360 -5.408 -4.308 1.00 0.00 H new ATOM 0 HA SER A 16 0.399 -5.284 -3.418 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.714 -6.971 -5.076 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.610 -5.677 -6.253 1.00 0.00 H new ATOM 0 HG SER A 16 1.257 -7.053 -6.293 1.00 0.00 H new ATOM 197 N PHE A 17 -0.150 -2.637 -3.903 1.00 0.00 N ATOM 198 CA PHE A 17 0.137 -1.258 -4.283 1.00 0.00 C ATOM 199 C PHE A 17 1.527 -0.842 -3.811 1.00 0.00 C ATOM 200 O PHE A 17 1.969 -1.226 -2.728 1.00 0.00 O ATOM 201 CB PHE A 17 -0.917 -0.316 -3.698 1.00 0.00 C ATOM 202 CG PHE A 17 -0.523 1.133 -3.755 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.274 1.749 -4.971 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.404 1.878 -2.593 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.089 3.081 -5.026 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.042 3.211 -2.642 1.00 0.00 C ATOM 207 CZ PHE A 17 0.204 3.814 -3.860 1.00 0.00 C ATOM 0 H PHE A 17 -0.505 -2.748 -2.953 1.00 0.00 H new ATOM 0 HA PHE A 17 0.108 -1.193 -5.371 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.854 -0.451 -4.239 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.105 -0.593 -2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.365 1.182 -5.886 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.596 1.412 -1.638 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.283 3.549 -5.980 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.048 3.780 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.486 4.856 -3.901 1.00 0.00 H new ATOM 217 N THR A 18 2.212 -0.052 -4.632 1.00 0.00 N ATOM 218 CA THR A 18 3.552 0.416 -4.301 1.00 0.00 C ATOM 219 C THR A 18 3.675 1.922 -4.506 1.00 0.00 C ATOM 220 O THR A 18 2.973 2.504 -5.334 1.00 0.00 O ATOM 221 CB THR A 18 4.622 -0.295 -5.151 1.00 0.00 C ATOM 222 OG1 THR A 18 4.370 -0.072 -6.543 1.00 0.00 O ATOM 223 CG2 THR A 18 4.634 -1.790 -4.866 1.00 0.00 C ATOM 0 H THR A 18 1.861 0.277 -5.531 1.00 0.00 H new ATOM 0 HA THR A 18 3.718 0.180 -3.250 1.00 0.00 H new ATOM 0 HB THR A 18 5.596 0.117 -4.888 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.056 -0.526 -7.076 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.397 -2.271 -5.478 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.855 -1.958 -3.812 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.658 -2.214 -5.104 1.00 0.00 H new ATOM 231 N CYS A 19 4.570 2.546 -3.749 1.00 0.00 N ATOM 232 CA CYS A 19 4.784 3.985 -3.848 1.00 0.00 C ATOM 233 C CYS A 19 6.207 4.353 -3.438 1.00 0.00 C ATOM 234 O CYS A 19 6.984 3.495 -3.016 1.00 0.00 O ATOM 235 CB CYS A 19 3.778 4.733 -2.972 1.00 0.00 C ATOM 236 SG CYS A 19 3.340 6.375 -3.589 1.00 0.00 S ATOM 0 H CYS A 19 5.159 2.078 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 19 4.638 4.278 -4.888 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.871 4.135 -2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.190 4.832 -1.968 1.00 0.00 H new ATOM 0 HG CYS A 19 2.142 6.684 -3.189 1.00 0.00 H new ATOM 242 N LEU A 20 6.542 5.632 -3.566 1.00 0.00 N ATOM 243 CA LEU A 20 7.872 6.113 -3.209 1.00 0.00 C ATOM 244 C LEU A 20 7.882 6.692 -1.798 1.00 0.00 C ATOM 245 O LEU A 20 8.774 6.399 -1.003 1.00 0.00 O ATOM 246 CB LEU A 20 8.337 7.172 -4.211 1.00 0.00 C ATOM 247 CG LEU A 20 9.002 6.646 -5.483 1.00 0.00 C ATOM 248 CD1 LEU A 20 8.947 7.692 -6.586 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.442 6.240 -5.204 1.00 0.00 C ATOM 0 H LEU A 20 5.911 6.354 -3.914 1.00 0.00 H new ATOM 0 HA LEU A 20 8.558 5.267 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.475 7.775 -4.498 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.038 7.837 -3.707 1.00 0.00 H new ATOM 0 HG LEU A 20 8.455 5.765 -5.817 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.425 7.300 -7.484 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.907 7.935 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.469 8.592 -6.261 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.899 5.868 -6.121 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.001 7.104 -4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.459 5.456 -4.446 1.00 0.00 H new ATOM 261 N SER A 21 6.882 7.514 -1.494 1.00 0.00 N ATOM 262 CA SER A 21 6.776 8.135 -0.179 1.00 0.00 C ATOM 263 C SER A 21 6.463 7.093 0.890 1.00 0.00 C ATOM 264 O SER A 21 5.403 6.468 0.874 1.00 0.00 O ATOM 265 CB SER A 21 5.693 9.215 -0.188 1.00 0.00 C ATOM 266 OG SER A 21 5.636 9.890 1.057 1.00 0.00 O ATOM 0 H SER A 21 6.134 7.765 -2.141 1.00 0.00 H new ATOM 0 HA SER A 21 7.736 8.595 0.057 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.896 9.931 -0.985 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.725 8.762 -0.405 1.00 0.00 H new ATOM 0 HG SER A 21 4.937 10.576 1.025 1.00 0.00 H new ATOM 272 N LYS A 22 7.394 6.911 1.821 1.00 0.00 N ATOM 273 CA LYS A 22 7.220 5.947 2.900 1.00 0.00 C ATOM 274 C LYS A 22 5.935 6.222 3.674 1.00 0.00 C ATOM 275 O LYS A 22 5.445 5.365 4.408 1.00 0.00 O ATOM 276 CB LYS A 22 8.419 5.992 3.850 1.00 0.00 C ATOM 277 CG LYS A 22 8.326 7.090 4.896 1.00 0.00 C ATOM 278 CD LYS A 22 9.703 7.539 5.356 1.00 0.00 C ATOM 279 CE LYS A 22 10.349 8.476 4.348 1.00 0.00 C ATOM 280 NZ LYS A 22 11.141 7.734 3.329 1.00 0.00 N ATOM 0 H LYS A 22 8.278 7.420 1.849 1.00 0.00 H new ATOM 0 HA LYS A 22 7.151 4.953 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.509 5.029 4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.329 6.134 3.267 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.783 7.941 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.754 6.731 5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.620 8.041 6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.340 6.667 5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.577 9.063 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.997 9.180 4.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.028 8.243 3.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.358 6.781 3.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.591 7.659 2.449 1.00 0.00 H new ATOM 294 N GLY A 23 5.392 7.424 3.503 1.00 0.00 N ATOM 295 CA GLY A 23 4.167 7.790 4.190 1.00 0.00 C ATOM 296 C GLY A 23 2.927 7.339 3.445 1.00 0.00 C ATOM 297 O GLY A 23 2.008 6.774 4.039 1.00 0.00 O ATOM 0 H GLY A 23 5.779 8.151 2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.168 7.350 5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.136 8.872 4.319 1.00 0.00 H new ATOM 301 N HIS A 24 2.899 7.589 2.140 1.00 0.00 N ATOM 302 CA HIS A 24 1.761 7.205 1.312 1.00 0.00 C ATOM 303 C HIS A 24 1.197 5.858 1.755 1.00 0.00 C ATOM 304 O HIS A 24 0.009 5.583 1.581 1.00 0.00 O ATOM 305 CB HIS A 24 2.172 7.141 -0.159 1.00 0.00 C ATOM 306 CG HIS A 24 1.038 7.376 -1.108 1.00 0.00 C ATOM 307 ND1 HIS A 24 0.709 6.499 -2.120 1.00 0.00 N ATOM 308 CD2 HIS A 24 0.153 8.397 -1.195 1.00 0.00 C ATOM 309 CE1 HIS A 24 -0.328 6.971 -2.789 1.00 0.00 C ATOM 310 NE2 HIS A 24 -0.685 8.122 -2.247 1.00 0.00 N ATOM 0 H HIS A 24 3.651 8.056 1.633 1.00 0.00 H new ATOM 0 HA HIS A 24 0.985 7.961 1.431 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.949 7.883 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.610 6.164 -0.363 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.191 5.623 -2.321 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.114 9.266 -0.555 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.803 6.497 -3.635 1.00 0.00 H new ATOM 318 N LEU A 25 2.056 5.022 2.326 1.00 0.00 N ATOM 319 CA LEU A 25 1.644 3.702 2.793 1.00 0.00 C ATOM 320 C LEU A 25 0.873 3.806 4.106 1.00 0.00 C ATOM 321 O LEU A 25 -0.260 3.335 4.212 1.00 0.00 O ATOM 322 CB LEU A 25 2.866 2.800 2.976 1.00 0.00 C ATOM 323 CG LEU A 25 2.622 1.483 3.713 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.678 0.593 2.920 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.940 0.766 3.974 1.00 0.00 C ATOM 0 H LEU A 25 3.042 5.234 2.477 1.00 0.00 H new ATOM 0 HA LEU A 25 0.987 3.265 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.275 2.572 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.629 3.360 3.517 1.00 0.00 H new ATOM 0 HG LEU A 25 2.156 1.707 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.517 -0.340 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.724 1.103 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.115 0.376 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.747 -0.169 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.433 0.555 3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.584 1.399 4.584 1.00 0.00 H new ATOM 337 N LYS A 26 1.494 4.426 5.103 1.00 0.00 N ATOM 338 CA LYS A 26 0.866 4.595 6.408 1.00 0.00 C ATOM 339 C LYS A 26 -0.482 5.297 6.277 1.00 0.00 C ATOM 340 O LYS A 26 -1.417 5.013 7.026 1.00 0.00 O ATOM 341 CB LYS A 26 1.781 5.396 7.337 1.00 0.00 C ATOM 342 CG LYS A 26 1.659 6.900 7.164 1.00 0.00 C ATOM 343 CD LYS A 26 2.386 7.650 8.267 1.00 0.00 C ATOM 344 CE LYS A 26 3.867 7.802 7.955 1.00 0.00 C ATOM 345 NZ LYS A 26 4.638 8.275 9.138 1.00 0.00 N ATOM 0 H LYS A 26 2.432 4.820 5.032 1.00 0.00 H new ATOM 0 HA LYS A 26 0.701 3.606 6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.551 5.138 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.815 5.101 7.158 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.067 7.190 6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.606 7.183 7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.937 8.635 8.396 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.265 7.119 9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.267 6.845 7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.994 8.507 7.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.642 8.366 8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.273 9.200 9.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.538 7.590 9.914 1.00 0.00 H new ATOM 359 N VAL A 27 -0.576 6.214 5.319 1.00 0.00 N ATOM 360 CA VAL A 27 -1.810 6.954 5.088 1.00 0.00 C ATOM 361 C VAL A 27 -2.758 6.174 4.183 1.00 0.00 C ATOM 362 O VAL A 27 -3.976 6.215 4.359 1.00 0.00 O ATOM 363 CB VAL A 27 -1.530 8.330 4.454 1.00 0.00 C ATOM 364 CG1 VAL A 27 -0.877 8.166 3.090 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.814 9.138 4.346 1.00 0.00 C ATOM 0 H VAL A 27 0.188 6.462 4.691 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.278 7.099 6.062 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.839 8.874 5.098 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.687 9.148 2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.065 7.629 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.541 7.603 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.597 10.107 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.530 8.601 3.724 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.236 9.286 5.340 1.00 0.00 H new ATOM 375 N HIS A 28 -2.191 5.462 3.215 1.00 0.00 N ATOM 376 CA HIS A 28 -2.985 4.670 2.282 1.00 0.00 C ATOM 377 C HIS A 28 -3.934 3.739 3.031 1.00 0.00 C ATOM 378 O HIS A 28 -5.154 3.845 2.901 1.00 0.00 O ATOM 379 CB HIS A 28 -2.072 3.856 1.365 1.00 0.00 C ATOM 380 CG HIS A 28 -2.774 2.736 0.661 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.286 2.851 -0.614 1.00 0.00 N ATOM 382 CD2 HIS A 28 -3.048 1.472 1.062 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.845 1.708 -0.967 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.713 0.854 0.032 1.00 0.00 N ATOM 0 H HIS A 28 -1.185 5.417 3.056 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.578 5.355 1.676 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.631 4.521 0.622 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.251 3.446 1.954 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.240 3.689 -1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.791 1.032 2.014 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.328 1.506 -1.912 1.00 0.00 H new ATOM 392 N ILE A 29 -3.365 2.828 3.814 1.00 0.00 N ATOM 393 CA ILE A 29 -4.161 1.880 4.583 1.00 0.00 C ATOM 394 C ILE A 29 -5.081 2.601 5.563 1.00 0.00 C ATOM 395 O ILE A 29 -6.245 2.235 5.719 1.00 0.00 O ATOM 396 CB ILE A 29 -3.267 0.898 5.364 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.335 0.152 4.408 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.121 -0.083 6.153 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.305 -0.703 5.112 1.00 0.00 C ATOM 0 H ILE A 29 -2.357 2.727 3.932 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.764 1.321 3.867 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.657 1.465 6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.932 -0.480 3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.823 0.876 3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.475 -0.770 6.699 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.747 0.464 6.858 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.754 -0.647 5.468 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.679 -1.202 4.372 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.683 -0.073 5.748 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.810 -1.451 5.724 1.00 0.00 H new ATOM 411 N GLU A 30 -4.550 3.629 6.218 1.00 0.00 N ATOM 412 CA GLU A 30 -5.325 4.402 7.181 1.00 0.00 C ATOM 413 C GLU A 30 -6.761 4.588 6.700 1.00 0.00 C ATOM 414 O GLU A 30 -7.705 4.519 7.487 1.00 0.00 O ATOM 415 CB GLU A 30 -4.673 5.766 7.417 1.00 0.00 C ATOM 416 CG GLU A 30 -5.367 6.596 8.483 1.00 0.00 C ATOM 417 CD GLU A 30 -4.855 6.298 9.879 1.00 0.00 C ATOM 418 OE1 GLU A 30 -5.047 5.157 10.350 1.00 0.00 O ATOM 419 OE2 GLU A 30 -4.263 7.204 10.501 1.00 0.00 O ATOM 0 H GLU A 30 -3.588 3.945 6.099 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.344 3.850 8.120 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.632 5.617 7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.668 6.324 6.480 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.223 7.654 8.265 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.440 6.406 8.445 1.00 0.00 H new ATOM 426 N ARG A 31 -6.918 4.826 5.401 1.00 0.00 N ATOM 427 CA ARG A 31 -8.237 5.025 4.815 1.00 0.00 C ATOM 428 C ARG A 31 -8.594 3.876 3.876 1.00 0.00 C ATOM 429 O ARG A 31 -9.629 3.229 4.035 1.00 0.00 O ATOM 430 CB ARG A 31 -8.287 6.352 4.055 1.00 0.00 C ATOM 431 CG ARG A 31 -7.909 7.554 4.905 1.00 0.00 C ATOM 432 CD ARG A 31 -7.850 8.827 4.075 1.00 0.00 C ATOM 433 NE ARG A 31 -6.876 8.729 2.991 1.00 0.00 N ATOM 434 CZ ARG A 31 -7.146 8.190 1.807 1.00 0.00 C ATOM 435 NH1 ARG A 31 -8.353 7.703 1.556 1.00 0.00 N ATOM 436 NH2 ARG A 31 -6.206 8.138 0.872 1.00 0.00 N ATOM 0 H ARG A 31 -6.147 4.885 4.735 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.966 5.050 5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.614 6.297 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.293 6.498 3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.635 7.676 5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.941 7.379 5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.836 9.034 3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.592 9.668 4.719 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.937 9.094 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.078 7.741 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.557 7.290 0.646 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.276 8.512 1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.413 7.724 -0.037 1.00 0.00 H new ATOM 450 N VAL A 32 -7.729 3.629 2.897 1.00 0.00 N ATOM 451 CA VAL A 32 -7.951 2.558 1.933 1.00 0.00 C ATOM 452 C VAL A 32 -8.493 1.307 2.616 1.00 0.00 C ATOM 453 O VAL A 32 -9.534 0.775 2.227 1.00 0.00 O ATOM 454 CB VAL A 32 -6.655 2.199 1.183 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.901 1.062 0.203 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.098 3.420 0.467 1.00 0.00 C ATOM 0 H VAL A 32 -6.868 4.156 2.751 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.686 2.925 1.217 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.916 1.865 1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.973 0.823 -0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.250 0.183 0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.656 1.364 -0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.182 3.148 -0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.832 3.787 -0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.880 4.201 1.195 1.00 0.00 H new ATOM 466 N HIS A 33 -7.782 0.842 3.638 1.00 0.00 N ATOM 467 CA HIS A 33 -8.192 -0.347 4.377 1.00 0.00 C ATOM 468 C HIS A 33 -8.527 0.002 5.824 1.00 0.00 C ATOM 469 O HIS A 33 -7.723 -0.219 6.730 1.00 0.00 O ATOM 470 CB HIS A 33 -7.088 -1.404 4.338 1.00 0.00 C ATOM 471 CG HIS A 33 -6.595 -1.704 2.956 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.307 -2.463 2.051 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.454 -1.341 2.324 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.625 -2.556 0.924 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.497 -1.883 1.063 1.00 0.00 N ATOM 0 H HIS A 33 -6.919 1.270 3.973 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.087 -0.749 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.251 -1.066 4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.460 -2.323 4.790 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.658 -0.738 2.735 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.937 -3.091 0.039 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.775 -1.782 0.350 1.00 0.00 H new