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= 0.0598 K(o=0.42,f=-0.59) USER MOD Set 1.2: A 17 SER OG : rot -89:sc= 0.81 USER MOD Set 1.3: A 27 CYS SG : rot 64:sc= 0.335 USER MOD Set 1.4: A 28 CYS SG : rot -107:sc= -0.94 USER MOD Set 1.5: A 38 CYS SG : rot -94:sc= -0.461 USER MOD Set 1.6: A 39 THR OG1 : rot 21:sc= 0.614 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -0.132 (180deg=-0.623) USER MOD Single : A 29 GLN : amide:sc= 0.0835 X(o=0.083,f=-0.36) USER MOD Single : A 30 GLN : amide:sc= -0.768 K(o=-0.77,f=-4.7!) 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 ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.017 1.736 -1.709 1.00 0.00 N ATOM 188 CA TYR A 15 -0.135 2.798 -2.176 1.00 0.00 C ATOM 189 C TYR A 15 -0.586 3.324 -3.534 1.00 0.00 C ATOM 190 O TYR A 15 -1.539 2.815 -4.125 1.00 0.00 O ATOM 191 CB TYR A 15 1.306 2.290 -2.267 1.00 0.00 C ATOM 192 CG TYR A 15 1.472 1.103 -3.187 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.333 1.241 -4.564 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.765 -0.158 -2.682 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.484 0.159 -5.409 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.919 -1.245 -3.520 1.00 0.00 C ATOM 197 CZ TYR A 15 1.777 -1.082 -4.882 1.00 0.00 C ATOM 198 OH TYR A 15 1.927 -2.164 -5.720 1.00 0.00 O ATOM 0 HA TYR A 15 -0.181 3.616 -1.457 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.947 3.101 -2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.650 2.017 -1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.103 2.211 -4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.874 -0.290 -1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.373 0.284 -6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.149 -2.218 -3.111 1.00 0.00 H new ATOM 0 HH TYR A 15 2.132 -2.962 -5.190 1.00 0.00 H new ATOM 208 N HIS A 16 0.105 4.349 -4.025 1.00 0.00 N ATOM 209 CA HIS A 16 -0.223 4.944 -5.316 1.00 0.00 C ATOM 210 C HIS A 16 0.886 4.687 -6.331 1.00 0.00 C ATOM 211 O HIS A 16 1.981 5.239 -6.223 1.00 0.00 O ATOM 212 CB HIS A 16 -0.451 6.449 -5.163 1.00 0.00 C ATOM 213 CG HIS A 16 -1.786 6.796 -4.579 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.948 6.821 -5.320 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.140 7.131 -3.316 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.959 7.160 -4.540 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.495 7.352 -3.318 1.00 0.00 N ATOM 0 H HIS A 16 0.895 4.784 -3.548 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.139 4.479 -5.680 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.333 6.864 -4.529 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.356 6.924 -6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.479 7.210 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.989 7.263 -4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.053 7.621 -2.508 1.00 0.00 H new ATOM 225 N SER A 17 0.595 3.844 -7.316 1.00 0.00 N ATOM 226 CA SER A 17 1.569 3.510 -8.349 1.00 0.00 C ATOM 227 C SER A 17 1.646 4.612 -9.401 1.00 0.00 C ATOM 228 O SER A 17 1.670 4.341 -10.601 1.00 0.00 O ATOM 229 CB SER A 17 1.204 2.180 -9.012 1.00 0.00 C ATOM 230 OG SER A 17 -0.166 2.150 -9.374 1.00 0.00 O ATOM 0 H SER A 17 -0.307 3.380 -7.421 1.00 0.00 H new ATOM 0 HA SER A 17 2.546 3.416 -7.876 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.821 2.030 -9.898 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.421 1.358 -8.330 1.00 0.00 H new ATOM 0 HG SER A 17 -0.694 1.797 -8.628 1.00 0.00 H new ATOM 236 N GLY A 18 1.685 5.859 -8.940 1.00 0.00 N ATOM 237 CA GLY A 18 1.760 6.985 -9.852 1.00 0.00 C ATOM 238 C GLY A 18 2.533 8.152 -9.272 1.00 0.00 C ATOM 239 O GLY A 18 3.451 7.962 -8.475 1.00 0.00 O ATOM 0 H GLY A 18 1.666 6.109 -7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.233 6.665 -10.780 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.751 7.311 -10.105 1.00 0.00 H new ATOM 243 N PHE A 19 2.163 9.363 -9.673 1.00 0.00 N ATOM 244 CA PHE A 19 2.830 10.566 -9.190 1.00 0.00 C ATOM 245 C PHE A 19 1.814 11.649 -8.838 1.00 0.00 C ATOM 246 O PHE A 19 0.617 11.494 -9.082 1.00 0.00 O ATOM 247 CB PHE A 19 3.807 11.092 -10.244 1.00 0.00 C ATOM 248 CG PHE A 19 5.053 10.263 -10.374 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.029 10.297 -9.392 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.245 9.447 -11.477 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.177 9.536 -9.509 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.390 8.683 -11.599 1.00 0.00 C ATOM 253 CZ PHE A 19 7.357 8.726 -10.614 1.00 0.00 C ATOM 0 H PHE A 19 1.404 9.538 -10.332 1.00 0.00 H new ATOM 0 HA PHE A 19 3.384 10.305 -8.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.302 11.129 -11.209 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.086 12.115 -9.991 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.892 10.926 -8.525 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.492 9.408 -12.250 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.932 9.574 -8.738 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.529 8.052 -12.465 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.252 8.128 -10.707 1.00 0.00 H new ATOM 263 N PHE A 20 2.299 12.743 -8.262 1.00 0.00 N ATOM 264 CA PHE A 20 1.434 13.851 -7.875 1.00 0.00 C ATOM 265 C PHE A 20 1.809 15.124 -8.629 1.00 0.00 C ATOM 266 O PHE A 20 2.710 15.858 -8.221 1.00 0.00 O ATOM 267 CB PHE A 20 1.523 14.093 -6.367 1.00 0.00 C ATOM 268 CG PHE A 20 0.520 15.088 -5.859 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.803 15.029 -6.265 1.00 0.00 C ATOM 270 CD2 PHE A 20 0.901 16.086 -4.975 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.729 15.942 -5.798 1.00 0.00 C ATOM 272 CE2 PHE A 20 -0.021 17.003 -4.505 1.00 0.00 C ATOM 273 CZ PHE A 20 -1.336 16.932 -4.918 1.00 0.00 C ATOM 0 H PHE A 20 3.287 12.886 -8.053 1.00 0.00 H new ATOM 0 HA PHE A 20 0.409 13.586 -8.134 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.379 13.146 -5.846 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.526 14.443 -6.122 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.115 14.259 -6.956 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.929 16.148 -4.650 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.758 15.882 -6.120 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.288 17.774 -3.815 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.057 17.649 -4.554 1.00 0.00 H new ATOM 283 N VAL A 21 1.112 15.379 -9.732 1.00 0.00 N ATOM 284 CA VAL A 21 1.371 16.562 -10.543 1.00 0.00 C ATOM 285 C VAL A 21 0.110 17.404 -10.703 1.00 0.00 C ATOM 286 O VAL A 21 -0.992 16.872 -10.836 1.00 0.00 O ATOM 287 CB VAL A 21 1.900 16.181 -11.938 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.257 17.428 -12.733 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.102 15.255 -11.816 1.00 0.00 C ATOM 0 H VAL A 21 0.364 14.782 -10.084 1.00 0.00 H new ATOM 0 HA VAL A 21 2.130 17.144 -10.021 1.00 0.00 H new ATOM 0 HB VAL A 21 1.113 15.651 -12.474 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.629 17.139 -13.716 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.370 18.051 -12.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.028 17.989 -12.204 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.464 14.995 -12.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.894 15.758 -11.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.810 14.347 -11.288 1.00 0.00 H new ATOM 299 N ASP A 22 0.280 18.722 -10.690 1.00 0.00 N ATOM 300 CA ASP A 22 -0.845 19.639 -10.836 1.00 0.00 C ATOM 301 C ASP A 22 -1.900 19.379 -9.765 1.00 0.00 C ATOM 302 O ASP A 22 -3.096 19.513 -10.015 1.00 0.00 O ATOM 303 CB ASP A 22 -1.465 19.502 -12.227 1.00 0.00 C ATOM 304 CG ASP A 22 -2.245 20.736 -12.637 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.270 21.033 -11.986 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.832 21.404 -13.606 1.00 0.00 O ATOM 0 H ASP A 22 1.185 19.179 -10.580 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.472 20.656 -10.713 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.677 19.315 -12.956 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.126 18.636 -12.243 1.00 0.00 H new ATOM 311 N GLY A 23 -1.447 19.005 -8.573 1.00 0.00 N ATOM 312 CA GLY A 23 -2.366 18.730 -7.483 1.00 0.00 C ATOM 313 C GLY A 23 -3.274 17.552 -7.773 1.00 0.00 C ATOM 314 O GLY A 23 -4.276 17.347 -7.088 1.00 0.00 O ATOM 0 H GLY A 23 -0.461 18.887 -8.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.798 18.532 -6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.974 19.615 -7.292 1.00 0.00 H new ATOM 318 N LYS A 24 -2.925 16.776 -8.794 1.00 0.00 N ATOM 319 CA LYS A 24 -3.716 15.611 -9.175 1.00 0.00 C ATOM 320 C LYS A 24 -2.819 14.405 -9.431 1.00 0.00 C ATOM 321 O LYS A 24 -1.706 14.543 -9.942 1.00 0.00 O ATOM 322 CB LYS A 24 -4.544 15.919 -10.424 1.00 0.00 C ATOM 323 CG LYS A 24 -5.614 16.973 -10.199 1.00 0.00 C ATOM 324 CD LYS A 24 -6.883 16.367 -9.625 1.00 0.00 C ATOM 325 CE LYS A 24 -8.113 17.167 -10.025 1.00 0.00 C ATOM 326 NZ LYS A 24 -8.336 17.144 -11.498 1.00 0.00 N ATOM 0 H LYS A 24 -2.100 16.933 -9.373 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.388 15.373 -8.350 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.877 16.254 -11.218 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.018 15.001 -10.771 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.236 17.737 -9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.841 17.469 -11.143 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.987 15.339 -9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.810 16.329 -8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.990 16.763 -9.519 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.000 18.198 -9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.346 17.292 -11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.780 17.901 -11.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.038 16.224 -11.880 1.00 0.00 H new ATOM 340 N PHE A 25 -3.309 13.222 -9.075 1.00 0.00 N ATOM 341 CA PHE A 25 -2.551 11.991 -9.268 1.00 0.00 C ATOM 342 C PHE A 25 -2.553 11.575 -10.737 1.00 0.00 C ATOM 343 O PHE A 25 -3.421 11.986 -11.508 1.00 0.00 O ATOM 344 CB PHE A 25 -3.135 10.868 -8.408 1.00 0.00 C ATOM 345 CG PHE A 25 -2.717 10.940 -6.966 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.383 10.833 -6.611 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.660 11.112 -5.966 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.995 10.898 -5.287 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.280 11.179 -4.640 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.945 11.070 -4.299 1.00 0.00 C ATOM 0 H PHE A 25 -4.227 13.090 -8.651 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.521 12.176 -8.962 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.223 10.905 -8.465 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.827 9.907 -8.820 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.636 10.697 -7.379 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.705 11.195 -6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.049 10.814 -5.025 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.025 11.316 -3.870 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.645 11.119 -3.263 1.00 0.00 H new ATOM 360 N LEU A 26 -1.577 10.758 -11.115 1.00 0.00 N ATOM 361 CA LEU A 26 -1.464 10.286 -12.491 1.00 0.00 C ATOM 362 C LEU A 26 -1.897 8.828 -12.602 1.00 0.00 C ATOM 363 O LEU A 26 -2.256 8.357 -13.682 1.00 0.00 O ATOM 364 CB LEU A 26 -0.026 10.442 -12.988 1.00 0.00 C ATOM 365 CG LEU A 26 0.438 11.873 -13.264 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.382 12.492 -14.386 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.341 12.718 -12.002 1.00 0.00 C ATOM 0 H LEU A 26 -0.852 10.408 -10.488 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.124 10.891 -13.113 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.642 10.001 -12.249 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.085 9.862 -13.904 1.00 0.00 H new ATOM 0 HG LEU A 26 1.482 11.842 -13.577 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.038 13.510 -14.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.262 11.900 -15.293 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.434 12.510 -14.101 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.675 13.733 -12.217 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.693 12.742 -11.659 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.971 12.285 -11.225 1.00 0.00 H new ATOM 379 N CYS A 27 -1.861 8.117 -11.480 1.00 0.00 N ATOM 380 CA CYS A 27 -2.252 6.713 -11.451 1.00 0.00 C ATOM 381 C CYS A 27 -3.770 6.571 -11.400 1.00 0.00 C ATOM 382 O CYS A 27 -4.359 5.799 -12.159 1.00 0.00 O ATOM 383 CB CYS A 27 -1.624 6.012 -10.245 1.00 0.00 C ATOM 384 SG CYS A 27 -1.692 6.982 -8.704 1.00 0.00 S ATOM 0 H CYS A 27 -1.565 8.491 -10.578 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.891 6.243 -12.366 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.132 5.061 -10.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.583 5.783 -10.472 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.932 7.163 -8.359 1.00 0.00 H new ATOM 389 N CYS A 28 -4.400 7.323 -10.504 1.00 0.00 N ATOM 390 CA CYS A 28 -5.849 7.282 -10.354 1.00 0.00 C ATOM 391 C CYS A 28 -6.470 8.633 -10.700 1.00 0.00 C ATOM 392 O CYS A 28 -7.619 8.704 -11.136 1.00 0.00 O ATOM 393 CB CYS A 28 -6.224 6.889 -8.923 1.00 0.00 C ATOM 394 SG CYS A 28 -5.201 7.683 -7.642 1.00 0.00 S ATOM 0 H CYS A 28 -3.929 7.969 -9.870 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.239 6.534 -11.044 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.269 7.146 -8.749 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.140 5.807 -8.821 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.396 6.804 -7.123 1.00 0.00 H new ATOM 399 N GLN A 29 -5.701 9.699 -10.504 1.00 0.00 N ATOM 400 CA GLN A 29 -6.177 11.046 -10.796 1.00 0.00 C ATOM 401 C GLN A 29 -7.417 11.377 -9.972 1.00 0.00 C ATOM 402 O GLN A 29 -8.382 11.940 -10.487 1.00 0.00 O ATOM 403 CB GLN A 29 -6.488 11.188 -12.287 1.00 0.00 C ATOM 404 CG GLN A 29 -5.318 10.828 -13.189 1.00 0.00 C ATOM 405 CD GLN A 29 -5.763 10.309 -14.542 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.837 10.660 -15.032 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.939 9.466 -15.154 1.00 0.00 N ATOM 0 H GLN A 29 -4.747 9.656 -10.145 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.388 11.748 -10.528 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.337 10.551 -12.535 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.790 12.215 -12.490 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.689 11.707 -13.330 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.705 10.073 -12.698 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.059 9.202 -14.712 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.187 9.083 -16.066 1.00 0.00 H new ATOM 416 N GLN A 30 -7.382 11.023 -8.691 1.00 0.00 N ATOM 417 CA GLN A 30 -8.504 11.282 -7.797 1.00 0.00 C ATOM 418 C GLN A 30 -8.765 12.779 -7.670 1.00 0.00 C ATOM 419 O GLN A 30 -8.064 13.594 -8.270 1.00 0.00 O ATOM 420 CB GLN A 30 -8.233 10.681 -6.416 1.00 0.00 C ATOM 421 CG GLN A 30 -8.161 9.163 -6.418 1.00 0.00 C ATOM 422 CD GLN A 30 -9.523 8.514 -6.571 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.437 9.094 -7.158 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.665 7.304 -6.042 1.00 0.00 N ATOM 0 H GLN A 30 -6.589 10.557 -8.250 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.390 10.812 -8.223 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.294 11.081 -6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.018 10.999 -5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.513 8.835 -7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.703 8.824 -5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.880 6.861 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.559 6.818 -6.114 1.00 0.00 H new ATOM 433 N SER A 31 -9.778 13.134 -6.887 1.00 0.00 N ATOM 434 CA SER A 31 -10.135 14.534 -6.684 1.00 0.00 C ATOM 435 C SER A 31 -9.298 15.152 -5.569 1.00 0.00 C ATOM 436 O SER A 31 -8.733 16.235 -5.728 1.00 0.00 O ATOM 437 CB SER A 31 -11.623 14.659 -6.351 1.00 0.00 C ATOM 438 OG SER A 31 -11.938 15.971 -5.914 1.00 0.00 O ATOM 0 H SER A 31 -10.367 12.472 -6.382 1.00 0.00 H new ATOM 0 HA SER A 31 -9.931 15.074 -7.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.218 14.412 -7.230 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.887 13.940 -5.575 1.00 0.00 H new ATOM 0 HG SER A 31 -12.895 16.027 -5.709 1.00 0.00 H new ATOM 444 N CYS A 32 -9.223 14.456 -4.439 1.00 0.00 N ATOM 445 CA CYS A 32 -8.456 14.935 -3.295 1.00 0.00 C ATOM 446 C CYS A 32 -7.043 14.359 -3.309 1.00 0.00 C ATOM 447 O CYS A 32 -6.753 13.412 -4.040 1.00 0.00 O ATOM 448 CB CYS A 32 -9.159 14.558 -1.990 1.00 0.00 C ATOM 449 SG CYS A 32 -10.583 15.618 -1.580 1.00 0.00 S ATOM 0 H CYS A 32 -9.684 13.558 -4.291 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.388 16.021 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.497 13.524 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.438 14.605 -1.174 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.113 15.220 -0.462 1.00 0.00 H new ATOM 454 N LYS A 33 -6.166 14.939 -2.496 1.00 0.00 N ATOM 455 CA LYS A 33 -4.783 14.485 -2.412 1.00 0.00 C ATOM 456 C LYS A 33 -4.659 13.290 -1.473 1.00 0.00 C ATOM 457 O LYS A 33 -3.997 12.303 -1.792 1.00 0.00 O ATOM 458 CB LYS A 33 -3.880 15.622 -1.929 1.00 0.00 C ATOM 459 CG LYS A 33 -2.455 15.529 -2.449 1.00 0.00 C ATOM 460 CD LYS A 33 -1.644 14.505 -1.671 1.00 0.00 C ATOM 461 CE LYS A 33 -0.952 15.135 -0.473 1.00 0.00 C ATOM 462 NZ LYS A 33 0.381 15.693 -0.833 1.00 0.00 N ATOM 0 H LYS A 33 -6.389 15.725 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.467 14.176 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.310 16.574 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.861 15.622 -0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.469 15.258 -3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.976 16.505 -2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.299 13.702 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.899 14.055 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.580 15.928 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.833 14.388 0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.821 16.113 0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.989 14.932 -1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.266 16.424 -1.564 1.00 0.00 H new ATOM 476 N ALA A 34 -5.302 13.384 -0.313 1.00 0.00 N ATOM 477 CA ALA A 34 -5.266 12.310 0.671 1.00 0.00 C ATOM 478 C ALA A 34 -6.339 11.264 0.381 1.00 0.00 C ATOM 479 O ALA A 34 -7.009 10.781 1.292 1.00 0.00 O ATOM 480 CB ALA A 34 -5.441 12.872 2.074 1.00 0.00 C ATOM 0 H ALA A 34 -5.854 14.194 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.293 11.824 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.412 12.058 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.637 13.576 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.400 13.385 2.143 1.00 0.00 H new ATOM 486 N ALA A 35 -6.494 10.921 -0.893 1.00 0.00 N ATOM 487 CA ALA A 35 -7.484 9.933 -1.303 1.00 0.00 C ATOM 488 C ALA A 35 -7.041 8.524 -0.924 1.00 0.00 C ATOM 489 O ALA A 35 -5.861 8.258 -0.695 1.00 0.00 O ATOM 490 CB ALA A 35 -7.733 10.024 -2.801 1.00 0.00 C ATOM 0 H ALA A 35 -5.947 11.313 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.415 10.148 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.475 9.280 -3.092 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.101 11.020 -3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.802 9.838 -3.337 1.00 0.00 H new ATOM 496 N PRO A 36 -8.008 7.597 -0.854 1.00 0.00 N ATOM 497 CA PRO A 36 -7.742 6.199 -0.503 1.00 0.00 C ATOM 498 C PRO A 36 -6.978 5.461 -1.597 1.00 0.00 C ATOM 499 O PRO A 36 -7.263 5.622 -2.783 1.00 0.00 O ATOM 500 CB PRO A 36 -9.142 5.602 -0.332 1.00 0.00 C ATOM 501 CG PRO A 36 -10.022 6.459 -1.175 1.00 0.00 C ATOM 502 CD PRO A 36 -9.437 7.843 -1.114 1.00 0.00 C ATOM 0 HA PRO A 36 -7.117 6.115 0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.172 4.562 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.455 5.618 0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.054 6.094 -2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.046 6.452 -0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.588 8.385 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.893 8.438 -0.323 1.00 0.00 H new ATOM 510 N GLY A 37 -6.006 4.650 -1.191 1.00 0.00 N ATOM 511 CA GLY A 37 -5.217 3.900 -2.151 1.00 0.00 C ATOM 512 C GLY A 37 -6.028 3.466 -3.356 1.00 0.00 C ATOM 513 O GLY A 37 -7.174 3.037 -3.221 1.00 0.00 O ATOM 0 H GLY A 37 -5.751 4.499 -0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.378 4.511 -2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.798 3.020 -1.663 1.00 0.00 H new ATOM 517 N CYS A 38 -5.433 3.580 -4.539 1.00 0.00 N ATOM 518 CA CYS A 38 -6.108 3.200 -5.774 1.00 0.00 C ATOM 519 C CYS A 38 -5.702 1.793 -6.204 1.00 0.00 C ATOM 520 O CYS A 38 -6.531 1.009 -6.668 1.00 0.00 O ATOM 521 CB CYS A 38 -5.782 4.199 -6.886 1.00 0.00 C ATOM 522 SG CYS A 38 -4.063 4.112 -7.483 1.00 0.00 S ATOM 0 H CYS A 38 -4.485 3.933 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.182 3.209 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.456 4.025 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.979 5.208 -6.523 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.337 4.980 -6.843 1.00 0.00 H new ATOM 527 N THR A 39 -4.419 1.479 -6.046 1.00 0.00 N ATOM 528 CA THR A 39 -3.903 0.168 -6.419 1.00 0.00 C ATOM 529 C THR A 39 -4.430 -0.916 -5.485 1.00 0.00 C ATOM 530 O THR A 39 -3.810 -1.231 -4.469 1.00 0.00 O ATOM 531 CB THR A 39 -2.363 0.144 -6.396 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.845 1.176 -7.244 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.836 -1.207 -6.853 1.00 0.00 C ATOM 0 H THR A 39 -3.719 2.115 -5.663 1.00 0.00 H new ATOM 0 HA THR A 39 -4.248 -0.031 -7.434 1.00 0.00 H new ATOM 0 HB THR A 39 -2.034 0.316 -5.371 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.533 1.860 -7.385 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.746 -1.200 -6.828 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.209 -1.987 -6.189 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.175 -1.405 -7.870 1.00 0.00 H new