USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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= 0.0125 K(o=1.9,f=-0.63) USER MOD Set 1.2: A 27 CYS SG : rot 55:sc= -0.0138 USER MOD Set 1.3: A 28 CYS SG : rot 149:sc= 1.21 USER MOD Set 1.4: A 30 GLN : amide:sc= 0.556 K(o=1.9,f=-7.7!) USER MOD Set 1.5: A 38 CYS SG : rot -79:sc= 0.16 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.2! C(o=-2.2!,f=-3.3!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 121:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -0.762 1.952 -1.420 1.00 0.00 N ATOM 188 CA TYR A 15 0.094 2.940 -2.068 1.00 0.00 C ATOM 189 C TYR A 15 -0.478 3.353 -3.421 1.00 0.00 C ATOM 190 O TYR A 15 -1.456 2.776 -3.897 1.00 0.00 O ATOM 191 CB TYR A 15 1.507 2.381 -2.248 1.00 0.00 C ATOM 192 CG TYR A 15 1.556 1.111 -3.067 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.314 -0.125 -2.484 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.845 1.149 -4.426 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.359 -1.287 -3.229 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.891 -0.007 -5.180 1.00 0.00 C ATOM 197 CZ TYR A 15 1.647 -1.223 -4.577 1.00 0.00 C ATOM 198 OH TYR A 15 1.692 -2.380 -5.323 1.00 0.00 O ATOM 0 HA TYR A 15 0.138 3.821 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.129 3.137 -2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.940 2.187 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.087 -0.179 -1.430 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.037 2.100 -4.901 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.170 -2.241 -2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.117 0.041 -6.235 1.00 0.00 H new ATOM 0 HH TYR A 15 1.907 -2.161 -6.254 1.00 0.00 H new ATOM 208 N HIS A 16 0.140 4.355 -4.036 1.00 0.00 N ATOM 209 CA HIS A 16 -0.305 4.846 -5.335 1.00 0.00 C ATOM 210 C HIS A 16 0.729 4.543 -6.414 1.00 0.00 C ATOM 211 O HIS A 16 1.898 4.911 -6.289 1.00 0.00 O ATOM 212 CB HIS A 16 -0.568 6.351 -5.272 1.00 0.00 C ATOM 213 CG HIS A 16 -1.911 6.701 -4.711 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.085 6.555 -5.421 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.265 7.192 -3.500 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.102 6.943 -4.671 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.631 7.333 -3.500 1.00 0.00 N ATOM 0 H HIS A 16 0.951 4.843 -3.656 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.232 4.333 -5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.205 6.821 -4.664 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.482 6.769 -6.275 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.597 7.429 -2.685 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.141 6.941 -4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.191 7.682 -2.722 1.00 0.00 H new ATOM 225 N SER A 17 0.293 3.870 -7.474 1.00 0.00 N ATOM 226 CA SER A 17 1.183 3.513 -8.573 1.00 0.00 C ATOM 227 C SER A 17 1.396 4.702 -9.507 1.00 0.00 C ATOM 228 O SER A 17 1.362 4.560 -10.727 1.00 0.00 O ATOM 229 CB SER A 17 0.611 2.331 -9.357 1.00 0.00 C ATOM 230 OG SER A 17 -0.635 2.663 -9.945 1.00 0.00 O ATOM 0 H SER A 17 -0.671 3.561 -7.595 1.00 0.00 H new ATOM 0 HA SER A 17 2.146 3.227 -8.150 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.315 2.031 -10.134 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.487 1.476 -8.692 1.00 0.00 H new ATOM 0 HG SER A 17 -0.978 1.891 -10.442 1.00 0.00 H new ATOM 236 N GLY A 18 1.617 5.875 -8.920 1.00 0.00 N ATOM 237 CA GLY A 18 1.832 7.071 -9.713 1.00 0.00 C ATOM 238 C GLY A 18 2.311 8.242 -8.878 1.00 0.00 C ATOM 239 O GLY A 18 2.488 8.117 -7.665 1.00 0.00 O ATOM 0 H GLY A 18 1.651 6.018 -7.911 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.565 6.860 -10.492 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.903 7.342 -10.215 1.00 0.00 H new ATOM 243 N PHE A 19 2.521 9.382 -9.526 1.00 0.00 N ATOM 244 CA PHE A 19 2.984 10.580 -8.835 1.00 0.00 C ATOM 245 C PHE A 19 1.891 11.644 -8.798 1.00 0.00 C ATOM 246 O PHE A 19 0.950 11.611 -9.590 1.00 0.00 O ATOM 247 CB PHE A 19 4.233 11.139 -9.520 1.00 0.00 C ATOM 248 CG PHE A 19 5.343 10.136 -9.656 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.916 9.563 -8.532 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.812 9.766 -10.906 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.938 8.640 -8.654 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.833 8.844 -11.034 1.00 0.00 C ATOM 253 CZ PHE A 19 7.396 8.279 -9.906 1.00 0.00 C ATOM 0 H PHE A 19 2.378 9.502 -10.529 1.00 0.00 H new ATOM 0 HA PHE A 19 3.233 10.304 -7.810 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.961 11.505 -10.510 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.596 11.996 -8.952 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.561 9.840 -7.551 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.374 10.204 -11.791 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.378 8.201 -7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.190 8.565 -12.014 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.193 7.556 -10.003 1.00 0.00 H new ATOM 263 N PHE A 20 2.023 12.587 -7.871 1.00 0.00 N ATOM 264 CA PHE A 20 1.046 13.660 -7.727 1.00 0.00 C ATOM 265 C PHE A 20 1.523 14.927 -8.432 1.00 0.00 C ATOM 266 O PHE A 20 2.389 15.643 -7.928 1.00 0.00 O ATOM 267 CB PHE A 20 0.790 13.952 -6.247 1.00 0.00 C ATOM 268 CG PHE A 20 -0.159 15.094 -6.018 1.00 0.00 C ATOM 269 CD1 PHE A 20 0.310 16.395 -5.938 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.518 14.866 -5.881 1.00 0.00 C ATOM 271 CE1 PHE A 20 -0.560 17.448 -5.725 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.393 15.914 -5.668 1.00 0.00 C ATOM 273 CZ PHE A 20 -1.914 17.207 -5.591 1.00 0.00 C ATOM 0 H PHE A 20 2.797 12.630 -7.208 1.00 0.00 H new ATOM 0 HA PHE A 20 0.115 13.334 -8.191 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.390 13.056 -5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.739 14.175 -5.759 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.367 16.589 -6.043 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.899 13.857 -5.941 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.182 18.458 -5.663 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.451 15.722 -5.562 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.596 18.028 -5.426 1.00 0.00 H new ATOM 283 N VAL A 21 0.953 15.197 -9.602 1.00 0.00 N ATOM 284 CA VAL A 21 1.318 16.377 -10.376 1.00 0.00 C ATOM 285 C VAL A 21 0.086 17.192 -10.751 1.00 0.00 C ATOM 286 O VAL A 21 -1.012 16.651 -10.883 1.00 0.00 O ATOM 287 CB VAL A 21 2.076 15.993 -11.662 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.400 17.232 -12.481 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.343 15.221 -11.322 1.00 0.00 C ATOM 0 H VAL A 21 0.236 14.614 -10.035 1.00 0.00 H new ATOM 0 HA VAL A 21 1.970 16.980 -9.744 1.00 0.00 H new ATOM 0 HB VAL A 21 1.435 15.348 -12.263 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.935 16.941 -13.385 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.475 17.740 -12.754 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.023 17.905 -11.892 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.866 14.958 -12.241 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.990 15.840 -10.701 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.081 14.312 -10.780 1.00 0.00 H new ATOM 299 N ASP A 22 0.275 18.496 -10.922 1.00 0.00 N ATOM 300 CA ASP A 22 -0.821 19.387 -11.285 1.00 0.00 C ATOM 301 C ASP A 22 -1.929 19.339 -10.236 1.00 0.00 C ATOM 302 O ASP A 22 -3.112 19.302 -10.570 1.00 0.00 O ATOM 303 CB ASP A 22 -1.383 19.009 -12.655 1.00 0.00 C ATOM 304 CG ASP A 22 -0.669 19.718 -13.790 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.561 19.545 -13.915 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.340 20.446 -14.550 1.00 0.00 O ATOM 0 H ASP A 22 1.177 18.960 -10.815 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.430 20.404 -11.330 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.299 17.931 -12.794 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.445 19.253 -12.689 1.00 0.00 H new ATOM 311 N GLY A 23 -1.535 19.338 -8.966 1.00 0.00 N ATOM 312 CA GLY A 23 -2.506 19.293 -7.888 1.00 0.00 C ATOM 313 C GLY A 23 -3.424 18.091 -7.985 1.00 0.00 C ATOM 314 O GLY A 23 -4.596 18.163 -7.616 1.00 0.00 O ATOM 0 H GLY A 23 -0.561 19.368 -8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.982 19.270 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.103 20.205 -7.903 1.00 0.00 H new ATOM 318 N LYS A 24 -2.891 16.981 -8.485 1.00 0.00 N ATOM 319 CA LYS A 24 -3.670 15.757 -8.631 1.00 0.00 C ATOM 320 C LYS A 24 -2.762 14.564 -8.913 1.00 0.00 C ATOM 321 O LYS A 24 -1.558 14.724 -9.119 1.00 0.00 O ATOM 322 CB LYS A 24 -4.694 15.910 -9.757 1.00 0.00 C ATOM 323 CG LYS A 24 -6.033 16.455 -9.293 1.00 0.00 C ATOM 324 CD LYS A 24 -7.168 15.982 -10.186 1.00 0.00 C ATOM 325 CE LYS A 24 -7.247 16.800 -11.466 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.989 18.076 -11.264 1.00 0.00 N ATOM 0 H LYS A 24 -1.923 16.904 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.196 15.577 -7.693 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.286 16.573 -10.520 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.850 14.940 -10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.220 16.138 -8.267 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.002 17.545 -9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.024 14.930 -10.433 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.112 16.056 -9.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.240 17.018 -11.820 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.738 16.213 -12.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.021 18.605 -12.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.958 17.868 -10.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.506 18.648 -10.542 1.00 0.00 H new ATOM 340 N PHE A 25 -3.345 13.371 -8.922 1.00 0.00 N ATOM 341 CA PHE A 25 -2.588 12.151 -9.180 1.00 0.00 C ATOM 342 C PHE A 25 -2.579 11.821 -10.671 1.00 0.00 C ATOM 343 O PHE A 25 -3.252 12.477 -11.467 1.00 0.00 O ATOM 344 CB PHE A 25 -3.179 10.982 -8.391 1.00 0.00 C ATOM 345 CG PHE A 25 -2.929 11.069 -6.912 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.675 10.796 -6.391 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.949 11.424 -6.044 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.442 10.877 -5.030 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.722 11.506 -4.683 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.467 11.231 -4.176 1.00 0.00 C ATOM 0 H PHE A 25 -4.340 13.222 -8.754 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.560 12.316 -8.856 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.254 10.941 -8.568 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.758 10.050 -8.768 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.870 10.517 -7.055 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.932 11.639 -6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.459 10.664 -4.636 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.525 11.785 -4.017 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.288 11.293 -3.113 1.00 0.00 H new ATOM 360 N LEU A 26 -1.812 10.802 -11.040 1.00 0.00 N ATOM 361 CA LEU A 26 -1.714 10.383 -12.434 1.00 0.00 C ATOM 362 C LEU A 26 -2.076 8.910 -12.586 1.00 0.00 C ATOM 363 O LEU A 26 -2.509 8.473 -13.654 1.00 0.00 O ATOM 364 CB LEU A 26 -0.301 10.630 -12.963 1.00 0.00 C ATOM 365 CG LEU A 26 0.290 12.012 -12.679 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.737 12.079 -13.141 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.537 13.095 -13.356 1.00 0.00 C ATOM 0 H LEU A 26 -1.248 10.250 -10.393 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.421 10.974 -13.016 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.362 9.878 -12.535 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.306 10.474 -14.042 1.00 0.00 H new ATOM 0 HG LEU A 26 0.265 12.182 -11.603 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.141 13.069 -12.931 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.323 11.328 -12.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.786 11.887 -14.213 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.102 14.071 -13.143 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.544 12.928 -14.433 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.559 13.063 -12.977 1.00 0.00 H new ATOM 379 N CYS A 27 -1.899 8.148 -11.513 1.00 0.00 N ATOM 380 CA CYS A 27 -2.207 6.723 -11.526 1.00 0.00 C ATOM 381 C CYS A 27 -3.713 6.492 -11.429 1.00 0.00 C ATOM 382 O CYS A 27 -4.261 5.610 -12.091 1.00 0.00 O ATOM 383 CB CYS A 27 -1.497 6.014 -10.372 1.00 0.00 C ATOM 384 SG CYS A 27 -1.593 6.900 -8.783 1.00 0.00 S ATOM 0 H CYS A 27 -1.543 8.494 -10.622 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.852 6.309 -12.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.929 5.021 -10.249 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.448 5.875 -10.635 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.838 7.137 -8.493 1.00 0.00 H new ATOM 389 N CYS A 28 -4.376 7.291 -10.599 1.00 0.00 N ATOM 390 CA CYS A 28 -5.817 7.175 -10.414 1.00 0.00 C ATOM 391 C CYS A 28 -6.523 8.467 -10.815 1.00 0.00 C ATOM 392 O CYS A 28 -7.694 8.454 -11.194 1.00 0.00 O ATOM 393 CB CYS A 28 -6.140 6.835 -8.957 1.00 0.00 C ATOM 394 SG CYS A 28 -5.143 7.755 -7.742 1.00 0.00 S ATOM 0 H CYS A 28 -3.938 8.026 -10.044 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.177 6.371 -11.056 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.195 7.037 -8.773 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.988 5.767 -8.802 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.841 7.943 -6.661 1.00 0.00 H new ATOM 399 N GLN A 29 -5.802 9.580 -10.729 1.00 0.00 N ATOM 400 CA GLN A 29 -6.359 10.880 -11.082 1.00 0.00 C ATOM 401 C GLN A 29 -7.557 11.217 -10.201 1.00 0.00 C ATOM 402 O GLN A 29 -8.580 11.699 -10.686 1.00 0.00 O ATOM 403 CB GLN A 29 -6.773 10.898 -12.555 1.00 0.00 C ATOM 404 CG GLN A 29 -5.636 10.577 -13.511 1.00 0.00 C ATOM 405 CD GLN A 29 -4.871 11.814 -13.944 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.254 12.938 -13.620 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.785 11.611 -14.679 1.00 0.00 N ATOM 0 H GLN A 29 -4.831 9.607 -10.418 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.588 11.633 -10.919 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.578 10.179 -12.706 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.175 11.882 -12.799 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.950 9.879 -13.032 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.037 10.076 -14.392 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.505 10.661 -14.924 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.230 12.405 -14.999 1.00 0.00 H new ATOM 416 N GLN A 30 -7.421 10.960 -8.903 1.00 0.00 N ATOM 417 CA GLN A 30 -8.493 11.235 -7.955 1.00 0.00 C ATOM 418 C GLN A 30 -8.404 12.664 -7.432 1.00 0.00 C ATOM 419 O GLN A 30 -7.314 13.174 -7.171 1.00 0.00 O ATOM 420 CB GLN A 30 -8.436 10.248 -6.788 1.00 0.00 C ATOM 421 CG GLN A 30 -8.886 8.843 -7.157 1.00 0.00 C ATOM 422 CD GLN A 30 -8.312 7.785 -6.234 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.186 7.909 -5.755 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.088 6.738 -5.981 1.00 0.00 N ATOM 0 H GLN A 30 -6.580 10.562 -8.485 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.443 11.117 -8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.415 10.206 -6.408 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.062 10.620 -5.977 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.974 8.794 -7.127 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.586 8.627 -8.182 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.016 6.677 -6.401 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.757 5.994 -5.367 1.00 0.00 H new ATOM 433 N SER A 31 -9.557 13.308 -7.280 1.00 0.00 N ATOM 434 CA SER A 31 -9.608 14.681 -6.791 1.00 0.00 C ATOM 435 C SER A 31 -9.537 14.718 -5.267 1.00 0.00 C ATOM 436 O SER A 31 -10.529 15.002 -4.595 1.00 0.00 O ATOM 437 CB SER A 31 -10.889 15.368 -7.271 1.00 0.00 C ATOM 438 OG SER A 31 -10.819 15.666 -8.654 1.00 0.00 O ATOM 0 H SER A 31 -10.469 12.901 -7.489 1.00 0.00 H new ATOM 0 HA SER A 31 -8.746 15.216 -7.190 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.746 14.723 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.047 16.286 -6.705 1.00 0.00 H new ATOM 0 HG SER A 31 -11.649 16.103 -8.937 1.00 0.00 H new ATOM 444 N CYS A 32 -8.358 14.429 -4.729 1.00 0.00 N ATOM 445 CA CYS A 32 -8.155 14.429 -3.285 1.00 0.00 C ATOM 446 C CYS A 32 -6.687 14.195 -2.943 1.00 0.00 C ATOM 447 O CYS A 32 -6.068 13.246 -3.425 1.00 0.00 O ATOM 448 CB CYS A 32 -9.021 13.351 -2.628 1.00 0.00 C ATOM 449 SG CYS A 32 -9.426 13.686 -0.884 1.00 0.00 S ATOM 0 H CYS A 32 -7.527 14.191 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.448 15.406 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.948 13.250 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.503 12.394 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.162 12.722 -0.416 1.00 0.00 H new ATOM 454 N LYS A 33 -6.134 15.068 -2.107 1.00 0.00 N ATOM 455 CA LYS A 33 -4.739 14.958 -1.696 1.00 0.00 C ATOM 456 C LYS A 33 -4.483 13.630 -0.990 1.00 0.00 C ATOM 457 O LYS A 33 -3.455 12.989 -1.207 1.00 0.00 O ATOM 458 CB LYS A 33 -4.364 16.120 -0.774 1.00 0.00 C ATOM 459 CG LYS A 33 -2.872 16.233 -0.515 1.00 0.00 C ATOM 460 CD LYS A 33 -2.467 17.663 -0.200 1.00 0.00 C ATOM 461 CE LYS A 33 -0.982 17.887 -0.434 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.649 19.334 -0.550 1.00 0.00 N ATOM 0 H LYS A 33 -6.631 15.860 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.118 14.999 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.719 17.052 -1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.881 15.999 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.596 15.584 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.323 15.882 -1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.042 18.350 -0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.711 17.891 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.415 17.449 0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.676 17.370 -1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.373 19.443 -0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.170 19.747 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.917 19.823 0.328 1.00 0.00 H new ATOM 476 N ALA A 34 -5.425 13.224 -0.144 1.00 0.00 N ATOM 477 CA ALA A 34 -5.301 11.971 0.591 1.00 0.00 C ATOM 478 C ALA A 34 -6.239 10.909 0.027 1.00 0.00 C ATOM 479 O ALA A 34 -6.748 10.063 0.762 1.00 0.00 O ATOM 480 CB ALA A 34 -5.585 12.197 2.069 1.00 0.00 C ATOM 0 H ALA A 34 -6.281 13.744 0.049 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.278 11.612 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.489 11.254 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.872 12.917 2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.597 12.582 2.190 1.00 0.00 H new ATOM 486 N ALA A 35 -6.464 10.960 -1.282 1.00 0.00 N ATOM 487 CA ALA A 35 -7.339 10.000 -1.944 1.00 0.00 C ATOM 488 C ALA A 35 -7.046 8.578 -1.479 1.00 0.00 C ATOM 489 O ALA A 35 -5.936 8.253 -1.060 1.00 0.00 O ATOM 490 CB ALA A 35 -7.190 10.106 -3.455 1.00 0.00 C ATOM 0 H ALA A 35 -6.053 11.655 -1.905 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.368 10.237 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.849 9.384 -3.937 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.457 11.112 -3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.157 9.898 -3.734 1.00 0.00 H new ATOM 496 N PRO A 36 -8.065 7.709 -1.555 1.00 0.00 N ATOM 497 CA PRO A 36 -7.940 6.307 -1.147 1.00 0.00 C ATOM 498 C PRO A 36 -7.056 5.503 -2.094 1.00 0.00 C ATOM 499 O PRO A 36 -7.323 5.425 -3.292 1.00 0.00 O ATOM 500 CB PRO A 36 -9.382 5.793 -1.197 1.00 0.00 C ATOM 501 CG PRO A 36 -10.065 6.678 -2.182 1.00 0.00 C ATOM 502 CD PRO A 36 -9.416 8.028 -2.047 1.00 0.00 C ATOM 0 HA PRO A 36 -7.471 6.209 -0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.420 4.749 -1.509 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.857 5.850 -0.218 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.955 6.292 -3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.134 6.737 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.382 8.555 -3.001 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.958 8.666 -1.349 1.00 0.00 H new ATOM 510 N GLY A 37 -6.001 4.906 -1.547 1.00 0.00 N ATOM 511 CA GLY A 37 -5.092 4.116 -2.358 1.00 0.00 C ATOM 512 C GLY A 37 -5.805 3.378 -3.474 1.00 0.00 C ATOM 513 O GLY A 37 -6.593 2.466 -3.221 1.00 0.00 O ATOM 0 H GLY A 37 -5.760 4.955 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.331 4.768 -2.786 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.575 3.397 -1.723 1.00 0.00 H new ATOM 517 N CYS A 38 -5.530 3.773 -4.712 1.00 0.00 N ATOM 518 CA CYS A 38 -6.152 3.145 -5.872 1.00 0.00 C ATOM 519 C CYS A 38 -5.630 1.725 -6.066 1.00 0.00 C ATOM 520 O CYS A 38 -6.361 0.837 -6.504 1.00 0.00 O ATOM 521 CB CYS A 38 -5.888 3.975 -7.130 1.00 0.00 C ATOM 522 SG CYS A 38 -4.126 4.119 -7.569 1.00 0.00 S ATOM 0 H CYS A 38 -4.880 4.526 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.227 3.097 -5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.425 3.528 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.298 4.974 -6.986 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.562 5.013 -6.812 1.00 0.00 H new ATOM 527 N THR A 39 -4.358 1.518 -5.738 1.00 0.00 N ATOM 528 CA THR A 39 -3.736 0.208 -5.878 1.00 0.00 C ATOM 529 C THR A 39 -4.599 -0.880 -5.248 1.00 0.00 C ATOM 530 O THR A 39 -4.624 -2.018 -5.719 1.00 0.00 O ATOM 531 CB THR A 39 -2.339 0.176 -5.230 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.513 1.201 -5.797 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.680 -1.180 -5.428 1.00 0.00 C ATOM 0 H THR A 39 -3.739 2.242 -5.373 1.00 0.00 H new ATOM 0 HA THR A 39 -3.637 0.018 -6.947 1.00 0.00 H new ATOM 0 HB THR A 39 -2.455 0.352 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.209 1.806 -5.088 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.695 -1.177 -4.962 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.296 -1.954 -4.971 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.576 -1.382 -6.494 1.00 0.00 H new