USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= -3.18! C(o=-4.1!,f=-4.6!) USER MOD Set 1.2: A 27 CYS SG : rot 170:sc= 0.703 USER MOD Set 1.3: A 28 CYS SG : rot -57:sc= -1.31 USER MOD Set 1.4: A 38 CYS SG : rot -68:sc= -0.304 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.195) USER MOD Single : A 29 GLN : amide:sc= -2.65! C(o=-2.6!,f=-5.9!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.2 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 143:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.392 1.586 -1.822 1.00 0.00 N ATOM 188 CA TYR A 15 -0.334 2.430 -2.365 1.00 0.00 C ATOM 189 C TYR A 15 -0.776 3.084 -3.670 1.00 0.00 C ATOM 190 O TYR A 15 -1.849 2.785 -4.196 1.00 0.00 O ATOM 191 CB TYR A 15 0.934 1.608 -2.598 1.00 0.00 C ATOM 192 CG TYR A 15 0.803 0.594 -3.711 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.069 0.943 -5.030 1.00 0.00 C ATOM 194 CD2 TYR A 15 0.412 -0.713 -3.446 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.949 0.019 -6.051 1.00 0.00 C ATOM 196 CE2 TYR A 15 0.291 -1.643 -4.461 1.00 0.00 C ATOM 197 CZ TYR A 15 0.561 -1.271 -5.761 1.00 0.00 C ATOM 198 OH TYR A 15 0.441 -2.195 -6.774 1.00 0.00 O ATOM 0 HA TYR A 15 -0.122 3.215 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.757 2.284 -2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.196 1.090 -1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.374 1.953 -5.261 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.199 -1.007 -2.429 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.158 0.307 -7.071 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.013 -2.655 -4.237 1.00 0.00 H new ATOM 0 HH TYR A 15 0.160 -3.056 -6.400 1.00 0.00 H new ATOM 208 N HIS A 16 0.059 3.979 -4.188 1.00 0.00 N ATOM 209 CA HIS A 16 -0.244 4.677 -5.433 1.00 0.00 C ATOM 210 C HIS A 16 0.808 4.373 -6.496 1.00 0.00 C ATOM 211 O HIS A 16 1.994 4.640 -6.301 1.00 0.00 O ATOM 212 CB HIS A 16 -0.323 6.184 -5.192 1.00 0.00 C ATOM 213 CG HIS A 16 -1.670 6.646 -4.726 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.820 6.481 -5.468 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.045 7.271 -3.585 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.846 6.985 -4.804 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.402 7.469 -3.658 1.00 0.00 N ATOM 0 H HIS A 16 0.950 4.238 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.211 4.324 -5.793 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.425 6.465 -4.451 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.068 6.705 -6.115 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.398 7.560 -2.770 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.872 6.999 -5.141 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.975 7.917 -2.943 1.00 0.00 H new ATOM 225 N SER A 17 0.367 3.815 -7.617 1.00 0.00 N ATOM 226 CA SER A 17 1.271 3.472 -8.709 1.00 0.00 C ATOM 227 C SER A 17 1.548 4.688 -9.587 1.00 0.00 C ATOM 228 O SER A 17 1.547 4.595 -10.814 1.00 0.00 O ATOM 229 CB SER A 17 0.680 2.341 -9.553 1.00 0.00 C ATOM 230 OG SER A 17 1.702 1.589 -10.183 1.00 0.00 O ATOM 0 H SER A 17 -0.612 3.590 -7.794 1.00 0.00 H new ATOM 0 HA SER A 17 2.214 3.137 -8.276 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.079 1.687 -8.921 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.012 2.757 -10.307 1.00 0.00 H new ATOM 0 HG SER A 17 1.299 0.871 -10.715 1.00 0.00 H new ATOM 236 N GLY A 18 1.786 5.830 -8.949 1.00 0.00 N ATOM 237 CA GLY A 18 2.061 7.049 -9.688 1.00 0.00 C ATOM 238 C GLY A 18 2.502 8.185 -8.786 1.00 0.00 C ATOM 239 O GLY A 18 2.942 7.959 -7.660 1.00 0.00 O ATOM 0 H GLY A 18 1.793 5.933 -7.934 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.837 6.854 -10.428 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.167 7.349 -10.235 1.00 0.00 H new ATOM 243 N PHE A 19 2.383 9.412 -9.284 1.00 0.00 N ATOM 244 CA PHE A 19 2.775 10.589 -8.516 1.00 0.00 C ATOM 245 C PHE A 19 1.687 11.657 -8.565 1.00 0.00 C ATOM 246 O PHE A 19 0.739 11.559 -9.346 1.00 0.00 O ATOM 247 CB PHE A 19 4.089 11.159 -9.054 1.00 0.00 C ATOM 248 CG PHE A 19 5.280 10.288 -8.772 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.780 10.169 -7.486 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.899 9.587 -9.795 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.877 9.369 -7.225 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.994 8.784 -9.540 1.00 0.00 C ATOM 253 CZ PHE A 19 7.483 8.674 -8.253 1.00 0.00 C ATOM 0 H PHE A 19 2.019 9.617 -10.214 1.00 0.00 H new ATOM 0 HA PHE A 19 2.915 10.286 -7.478 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.000 11.302 -10.131 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.256 12.143 -8.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.308 10.707 -6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.521 9.669 -10.803 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.260 9.288 -6.218 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.467 8.243 -10.346 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.338 8.046 -8.051 1.00 0.00 H new ATOM 263 N PHE A 20 1.829 12.677 -7.726 1.00 0.00 N ATOM 264 CA PHE A 20 0.858 13.764 -7.671 1.00 0.00 C ATOM 265 C PHE A 20 1.390 15.005 -8.381 1.00 0.00 C ATOM 266 O PHE A 20 2.230 15.729 -7.845 1.00 0.00 O ATOM 267 CB PHE A 20 0.519 14.100 -6.218 1.00 0.00 C ATOM 268 CG PHE A 20 -0.502 15.193 -6.078 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.854 14.895 -6.042 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.109 16.518 -5.983 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.796 15.898 -5.912 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.046 17.526 -5.853 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.392 17.215 -5.819 1.00 0.00 C ATOM 0 H PHE A 20 2.608 12.774 -7.074 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.047 13.435 -8.181 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.149 13.202 -5.723 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.431 14.397 -5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.176 13.867 -6.116 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.942 16.766 -6.011 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.847 15.652 -5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.727 18.555 -5.778 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.126 18.001 -5.720 1.00 0.00 H new ATOM 283 N VAL A 21 0.896 15.244 -9.592 1.00 0.00 N ATOM 284 CA VAL A 21 1.320 16.397 -10.376 1.00 0.00 C ATOM 285 C VAL A 21 0.122 17.218 -10.840 1.00 0.00 C ATOM 286 O VAL A 21 -0.940 16.670 -11.140 1.00 0.00 O ATOM 287 CB VAL A 21 2.142 15.968 -11.607 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.585 17.185 -12.404 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.340 15.133 -11.182 1.00 0.00 C ATOM 0 H VAL A 21 0.202 14.654 -10.051 1.00 0.00 H new ATOM 0 HA VAL A 21 1.945 17.008 -9.725 1.00 0.00 H new ATOM 0 HB VAL A 21 1.510 15.354 -12.249 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.164 16.862 -13.269 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.708 17.739 -12.740 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.201 17.828 -11.775 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.909 14.839 -12.064 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.976 15.720 -10.519 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.995 14.241 -10.659 1.00 0.00 H new ATOM 299 N ASP A 22 0.298 18.533 -10.896 1.00 0.00 N ATOM 300 CA ASP A 22 -0.768 19.431 -11.325 1.00 0.00 C ATOM 301 C ASP A 22 -1.960 19.351 -10.376 1.00 0.00 C ATOM 302 O ASP A 22 -3.108 19.286 -10.811 1.00 0.00 O ATOM 303 CB ASP A 22 -1.211 19.087 -12.749 1.00 0.00 C ATOM 304 CG ASP A 22 -0.362 19.775 -13.800 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.853 19.943 -13.565 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.913 20.146 -14.859 1.00 0.00 O ATOM 0 H ASP A 22 1.170 19.002 -10.649 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.380 20.450 -11.309 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.158 18.008 -12.892 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.254 19.376 -12.882 1.00 0.00 H new ATOM 311 N GLY A 23 -1.676 19.355 -9.077 1.00 0.00 N ATOM 312 CA GLY A 23 -2.735 19.283 -8.087 1.00 0.00 C ATOM 313 C GLY A 23 -3.646 18.090 -8.299 1.00 0.00 C ATOM 314 O GLY A 23 -4.863 18.193 -8.142 1.00 0.00 O ATOM 0 H GLY A 23 -0.733 19.407 -8.693 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.295 19.228 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.326 20.198 -8.124 1.00 0.00 H new ATOM 318 N LYS A 24 -3.058 16.954 -8.660 1.00 0.00 N ATOM 319 CA LYS A 24 -3.824 15.737 -8.896 1.00 0.00 C ATOM 320 C LYS A 24 -2.898 14.551 -9.146 1.00 0.00 C ATOM 321 O LYS A 24 -1.723 14.726 -9.469 1.00 0.00 O ATOM 322 CB LYS A 24 -4.764 15.923 -10.089 1.00 0.00 C ATOM 323 CG LYS A 24 -5.881 14.897 -10.150 1.00 0.00 C ATOM 324 CD LYS A 24 -7.084 15.425 -10.915 1.00 0.00 C ATOM 325 CE LYS A 24 -6.929 15.207 -12.413 1.00 0.00 C ATOM 326 NZ LYS A 24 -6.191 16.326 -13.063 1.00 0.00 N ATOM 0 H LYS A 24 -2.052 16.852 -8.795 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.416 15.532 -8.004 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.201 16.921 -10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.183 15.870 -11.010 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.515 13.988 -10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.183 14.626 -9.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.987 14.926 -10.565 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.208 16.489 -10.712 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.400 14.271 -12.591 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.914 15.108 -12.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.530 16.445 -14.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.353 17.204 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.174 16.111 -13.074 1.00 0.00 H new ATOM 340 N PHE A 25 -3.435 13.344 -8.998 1.00 0.00 N ATOM 341 CA PHE A 25 -2.657 12.130 -9.208 1.00 0.00 C ATOM 342 C PHE A 25 -2.539 11.810 -10.695 1.00 0.00 C ATOM 343 O PHE A 25 -3.171 12.456 -11.532 1.00 0.00 O ATOM 344 CB PHE A 25 -3.299 10.952 -8.471 1.00 0.00 C ATOM 345 CG PHE A 25 -3.124 11.011 -6.980 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.929 10.625 -6.394 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.154 11.451 -6.165 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.764 10.678 -5.023 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.995 11.507 -4.793 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.799 11.119 -4.222 1.00 0.00 C ATOM 0 H PHE A 25 -4.407 13.181 -8.733 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.656 12.297 -8.809 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.364 10.925 -8.703 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.868 10.022 -8.843 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.117 10.279 -7.016 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.092 11.754 -6.607 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.827 10.375 -4.579 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.805 11.854 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.673 11.160 -3.150 1.00 0.00 H new ATOM 360 N LEU A 26 -1.726 10.810 -11.017 1.00 0.00 N ATOM 361 CA LEU A 26 -1.524 10.403 -12.403 1.00 0.00 C ATOM 362 C LEU A 26 -1.850 8.925 -12.589 1.00 0.00 C ATOM 363 O LEU A 26 -2.125 8.475 -13.703 1.00 0.00 O ATOM 364 CB LEU A 26 -0.081 10.678 -12.830 1.00 0.00 C ATOM 365 CG LEU A 26 0.466 12.067 -12.499 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.932 12.171 -12.887 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.351 13.142 -13.202 1.00 0.00 C ATOM 0 H LEU A 26 -1.196 10.266 -10.337 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.199 10.986 -13.030 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.563 9.935 -12.360 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.008 10.528 -13.907 1.00 0.00 H new ATOM 0 HG LEU A 26 0.385 12.221 -11.423 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.303 13.167 -12.644 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.507 11.425 -12.338 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.038 11.996 -13.958 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.052 14.124 -12.956 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.302 12.990 -14.280 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.389 13.083 -12.874 1.00 0.00 H new ATOM 379 N CYS A 27 -1.818 8.175 -11.494 1.00 0.00 N ATOM 380 CA CYS A 27 -2.112 6.747 -11.535 1.00 0.00 C ATOM 381 C CYS A 27 -3.615 6.498 -11.457 1.00 0.00 C ATOM 382 O CYS A 27 -4.137 5.574 -12.081 1.00 0.00 O ATOM 383 CB CYS A 27 -1.405 6.026 -10.386 1.00 0.00 C ATOM 384 SG CYS A 27 -1.649 6.804 -8.758 1.00 0.00 S ATOM 0 H CYS A 27 -1.591 8.532 -10.566 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.745 6.354 -12.483 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.762 4.997 -10.342 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.337 5.984 -10.600 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.199 6.015 -7.828 1.00 0.00 H new ATOM 389 N CYS A 28 -4.308 7.331 -10.686 1.00 0.00 N ATOM 390 CA CYS A 28 -5.751 7.202 -10.525 1.00 0.00 C ATOM 391 C CYS A 28 -6.457 8.503 -10.897 1.00 0.00 C ATOM 392 O CYS A 28 -7.646 8.506 -11.217 1.00 0.00 O ATOM 393 CB CYS A 28 -6.093 6.817 -9.084 1.00 0.00 C ATOM 394 SG CYS A 28 -5.088 7.673 -7.828 1.00 0.00 S ATOM 0 H CYS A 28 -3.893 8.102 -10.163 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.098 6.416 -11.195 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.146 7.034 -8.901 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.964 5.741 -8.966 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.828 7.440 -8.048 1.00 0.00 H new ATOM 399 N GLN A 29 -5.718 9.607 -10.851 1.00 0.00 N ATOM 400 CA GLN A 29 -6.273 10.913 -11.181 1.00 0.00 C ATOM 401 C GLN A 29 -7.382 11.296 -10.207 1.00 0.00 C ATOM 402 O GLN A 29 -8.405 11.851 -10.605 1.00 0.00 O ATOM 403 CB GLN A 29 -6.813 10.914 -12.613 1.00 0.00 C ATOM 404 CG GLN A 29 -5.777 10.522 -13.654 1.00 0.00 C ATOM 405 CD GLN A 29 -4.909 11.689 -14.082 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.266 12.851 -13.879 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.761 11.387 -14.676 1.00 0.00 N ATOM 0 H GLN A 29 -4.733 9.622 -10.588 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.474 11.650 -11.100 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.656 10.226 -12.675 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.194 11.908 -12.848 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.144 9.732 -13.251 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.283 10.111 -14.528 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.505 10.411 -14.824 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.135 12.131 -14.984 1.00 0.00 H new ATOM 416 N GLN A 30 -7.171 10.994 -8.929 1.00 0.00 N ATOM 417 CA GLN A 30 -8.154 11.307 -7.899 1.00 0.00 C ATOM 418 C GLN A 30 -8.132 12.793 -7.557 1.00 0.00 C ATOM 419 O GLN A 30 -7.073 13.420 -7.540 1.00 0.00 O ATOM 420 CB GLN A 30 -7.885 10.479 -6.642 1.00 0.00 C ATOM 421 CG GLN A 30 -7.891 8.978 -6.888 1.00 0.00 C ATOM 422 CD GLN A 30 -9.275 8.372 -6.766 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.268 8.974 -7.177 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.348 7.174 -6.197 1.00 0.00 N ATOM 0 H GLN A 30 -6.329 10.534 -8.583 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.142 11.058 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.919 10.767 -6.227 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.638 10.719 -5.891 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.496 8.775 -7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.223 8.494 -6.176 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.499 6.712 -5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.253 6.716 -6.086 1.00 0.00 H new ATOM 433 N SER A 31 -9.307 13.351 -7.288 1.00 0.00 N ATOM 434 CA SER A 31 -9.423 14.765 -6.950 1.00 0.00 C ATOM 435 C SER A 31 -8.801 15.052 -5.588 1.00 0.00 C ATOM 436 O SER A 31 -7.953 15.934 -5.452 1.00 0.00 O ATOM 437 CB SER A 31 -10.892 15.192 -6.954 1.00 0.00 C ATOM 438 OG SER A 31 -11.636 14.470 -5.989 1.00 0.00 O ATOM 0 H SER A 31 -10.193 12.846 -7.297 1.00 0.00 H new ATOM 0 HA SER A 31 -8.883 15.339 -7.703 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.964 16.260 -6.748 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.319 15.028 -7.944 1.00 0.00 H new ATOM 0 HG SER A 31 -12.571 14.763 -6.011 1.00 0.00 H new ATOM 444 N CYS A 32 -9.228 14.299 -4.579 1.00 0.00 N ATOM 445 CA CYS A 32 -8.715 14.471 -3.226 1.00 0.00 C ATOM 446 C CYS A 32 -7.206 14.253 -3.184 1.00 0.00 C ATOM 447 O CYS A 32 -6.647 13.534 -4.014 1.00 0.00 O ATOM 448 CB CYS A 32 -9.407 13.498 -2.269 1.00 0.00 C ATOM 449 SG CYS A 32 -11.173 13.853 -1.995 1.00 0.00 S ATOM 0 H CYS A 32 -9.928 13.564 -4.674 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.926 15.493 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.308 12.486 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.890 13.519 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.670 12.976 -1.174 1.00 0.00 H new ATOM 454 N LYS A 33 -6.550 14.880 -2.214 1.00 0.00 N ATOM 455 CA LYS A 33 -5.104 14.756 -2.062 1.00 0.00 C ATOM 456 C LYS A 33 -4.751 13.566 -1.174 1.00 0.00 C ATOM 457 O LYS A 33 -4.035 12.659 -1.594 1.00 0.00 O ATOM 458 CB LYS A 33 -4.520 16.040 -1.468 1.00 0.00 C ATOM 459 CG LYS A 33 -3.010 16.138 -1.595 1.00 0.00 C ATOM 460 CD LYS A 33 -2.524 17.562 -1.388 1.00 0.00 C ATOM 461 CE LYS A 33 -2.533 18.349 -2.690 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.556 19.473 -2.666 1.00 0.00 N ATOM 0 H LYS A 33 -6.996 15.480 -1.520 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.673 14.592 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.974 16.898 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.792 16.099 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.539 15.482 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.703 15.788 -2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.158 18.061 -0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.514 17.547 -0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.298 17.682 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.534 18.742 -2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.593 19.984 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.794 20.124 -1.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.598 19.097 -2.520 1.00 0.00 H new ATOM 476 N ALA A 34 -5.259 13.579 0.054 1.00 0.00 N ATOM 477 CA ALA A 34 -5.000 12.500 0.999 1.00 0.00 C ATOM 478 C ALA A 34 -5.927 11.316 0.747 1.00 0.00 C ATOM 479 O ALA A 34 -6.453 10.718 1.685 1.00 0.00 O ATOM 480 CB ALA A 34 -5.155 13.000 2.427 1.00 0.00 C ATOM 0 H ALA A 34 -5.852 14.325 0.418 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.974 12.162 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.959 12.183 3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.447 13.809 2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.171 13.367 2.576 1.00 0.00 H new ATOM 486 N ALA A 35 -6.122 10.983 -0.525 1.00 0.00 N ATOM 487 CA ALA A 35 -6.984 9.869 -0.899 1.00 0.00 C ATOM 488 C ALA A 35 -6.275 8.533 -0.698 1.00 0.00 C ATOM 489 O ALA A 35 -5.049 8.438 -0.770 1.00 0.00 O ATOM 490 CB ALA A 35 -7.439 10.015 -2.343 1.00 0.00 C ATOM 0 H ALA A 35 -5.695 11.469 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.860 9.887 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.082 9.176 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.993 10.947 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.569 10.027 -2.999 1.00 0.00 H new ATOM 496 N PRO A 36 -7.061 7.478 -0.441 1.00 0.00 N ATOM 497 CA PRO A 36 -6.529 6.129 -0.225 1.00 0.00 C ATOM 498 C PRO A 36 -5.961 5.519 -1.501 1.00 0.00 C ATOM 499 O PRO A 36 -6.620 5.501 -2.540 1.00 0.00 O ATOM 500 CB PRO A 36 -7.751 5.338 0.248 1.00 0.00 C ATOM 501 CG PRO A 36 -8.919 6.067 -0.320 1.00 0.00 C ATOM 502 CD PRO A 36 -8.530 7.519 -0.342 1.00 0.00 C ATOM 0 HA PRO A 36 -5.701 6.126 0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.717 4.308 -0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.800 5.299 1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.151 5.710 -1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.810 5.911 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.975 8.041 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.858 8.036 0.560 1.00 0.00 H new ATOM 510 N GLY A 37 -4.732 5.017 -1.416 1.00 0.00 N ATOM 511 CA GLY A 37 -4.097 4.412 -2.572 1.00 0.00 C ATOM 512 C GLY A 37 -5.080 3.664 -3.449 1.00 0.00 C ATOM 513 O GLY A 37 -5.831 2.813 -2.968 1.00 0.00 O ATOM 0 H GLY A 37 -4.166 5.019 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.607 5.188 -3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.319 3.726 -2.237 1.00 0.00 H new ATOM 517 N CYS A 38 -5.080 3.980 -4.740 1.00 0.00 N ATOM 518 CA CYS A 38 -5.980 3.333 -5.686 1.00 0.00 C ATOM 519 C CYS A 38 -5.696 1.837 -5.772 1.00 0.00 C ATOM 520 O CYS A 38 -6.614 1.016 -5.746 1.00 0.00 O ATOM 521 CB CYS A 38 -5.840 3.970 -7.071 1.00 0.00 C ATOM 522 SG CYS A 38 -4.126 4.056 -7.681 1.00 0.00 S ATOM 0 H CYS A 38 -4.466 4.681 -5.155 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.001 3.471 -5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.439 3.402 -7.782 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.254 4.978 -7.039 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.452 4.906 -6.964 1.00 0.00 H new ATOM 527 N THR A 39 -4.417 1.487 -5.874 1.00 0.00 N ATOM 528 CA THR A 39 -4.011 0.090 -5.964 1.00 0.00 C ATOM 529 C THR A 39 -4.197 -0.624 -4.630 1.00 0.00 C ATOM 530 O THR A 39 -3.622 -0.227 -3.615 1.00 0.00 O ATOM 531 CB THR A 39 -2.540 -0.039 -6.401 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.687 0.616 -5.456 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.331 0.562 -7.783 1.00 0.00 C ATOM 0 H THR A 39 -3.644 2.153 -5.896 1.00 0.00 H new ATOM 0 HA THR A 39 -4.649 -0.377 -6.715 1.00 0.00 H new ATOM 0 HB THR A 39 -2.289 -1.099 -6.441 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.859 0.103 -5.352 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.285 0.459 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.958 0.040 -8.505 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.600 1.618 -7.765 1.00 0.00 H new