USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 280 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 36 CYS SG : rot 164:sc= 0.0223 USER MOD Set 1.2: A 39 CYS SG : rot -47:sc= -0.275 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.916 K(o=-0.71,f=-1.9) USER MOD Set 1.4: A 49 CYS SG : rot 90:sc= 0.463 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.627 USER MOD Set 2.2: A 27 ASN : amide:sc= 0.691 K(o=1.3,f=0.00089) USER MOD Set 3.1: A 15 CYS SG : rot 162:sc= -1.6! USER MOD Set 3.2: A 17 ASN : amide:sc= 0.32 K(o=-3.7,f=-5.3) USER MOD Set 3.3: A 18 CYS SG : rot -48:sc= -0.0906 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -2.81 K(o=-3.7,f=-4.2) USER MOD Set 3.5: A 28 CYS SG : rot 93:sc= 0.514 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 0.467 (180deg=-0.0261) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= -0.0125 (180deg=-0.131) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.519 (180deg=0.483) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 0.538 (180deg=0.461) USER MOD Single : A 38 LYS NZ :NH3+ -138:sc= 0.168 (180deg=0.0405) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.113 23.723 11.248 1.00 0.00 N ATOM 173 CA VAL A 13 7.737 24.978 11.652 1.00 4.00 C ATOM 174 C VAL A 13 9.106 25.076 10.998 1.00 0.00 C ATOM 175 O VAL A 13 9.615 24.102 10.443 1.00 0.00 O ATOM 176 CB VAL A 13 7.926 25.071 13.194 1.00 0.00 C ATOM 177 CG1 VAL A 13 7.151 24.017 13.960 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.357 24.854 13.713 1.00 0.00 C ATOM 0 HA VAL A 13 7.081 25.791 11.339 1.00 4.00 H new ATOM 0 HB VAL A 13 7.586 26.093 13.363 1.00 0.00 H new ATOM 0 HG11 VAL A 13 7.328 24.140 15.028 1.00 0.00 H new ATOM 0 HG12 VAL A 13 6.086 24.127 13.754 1.00 0.00 H new ATOM 0 HG13 VAL A 13 7.481 23.026 13.649 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.367 24.942 14.799 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.701 23.860 13.426 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.018 25.606 13.282 1.00 0.00 H new ATOM 188 N LYS A 14 9.676 26.274 11.116 1.00 0.00 N ATOM 189 CA LYS A 14 11.038 26.580 10.735 1.00 4.00 C ATOM 190 C LYS A 14 11.621 27.296 11.942 1.00 0.00 C ATOM 191 O LYS A 14 10.943 28.093 12.591 1.00 0.00 O ATOM 192 CB LYS A 14 11.242 27.365 9.433 1.00 0.00 C ATOM 193 CG LYS A 14 11.118 28.882 9.598 1.00 0.00 C ATOM 194 CD LYS A 14 11.210 29.632 8.263 1.00 0.00 C ATOM 195 CE LYS A 14 12.444 29.280 7.419 1.00 0.00 C ATOM 196 NZ LYS A 14 13.700 29.383 8.182 1.00 0.00 N ATOM 0 H LYS A 14 9.178 27.080 11.493 1.00 0.00 H new ATOM 0 HA LYS A 14 11.549 25.651 10.484 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.228 27.132 9.031 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.510 27.028 8.699 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.166 29.115 10.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.905 29.236 10.264 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.314 29.421 7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.215 30.704 8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.339 28.266 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.491 29.945 6.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.408 29.894 7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.526 29.898 9.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.053 28.429 8.399 1.00 0.00 H new ATOM 210 N CYS A 15 12.871 26.978 12.256 1.00 0.00 N ATOM 211 CA CYS A 15 13.572 27.507 13.403 1.00 4.00 C ATOM 212 C CYS A 15 13.744 29.023 13.271 1.00 0.00 C ATOM 213 O CYS A 15 13.767 29.560 12.166 1.00 0.00 O ATOM 214 CB CYS A 15 14.873 26.710 13.538 1.00 0.00 C ATOM 215 SG CYS A 15 16.141 27.346 14.613 1.00 0.00 S ATOM 0 H CYS A 15 13.432 26.330 11.703 1.00 0.00 H new ATOM 0 HA CYS A 15 13.014 27.386 14.331 1.00 4.00 H new ATOM 0 HB2 CYS A 15 14.616 25.708 13.883 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.303 26.604 12.542 1.00 0.00 H new ATOM 0 HG CYS A 15 16.977 26.395 14.908 1.00 0.00 H new ATOM 220 N PHE A 16 13.809 29.720 14.410 1.00 0.00 N ATOM 221 CA PHE A 16 14.036 31.162 14.463 1.00 4.00 C ATOM 222 C PHE A 16 15.435 31.425 15.019 1.00 0.00 C ATOM 223 O PHE A 16 15.651 32.354 15.792 1.00 0.00 O ATOM 224 CB PHE A 16 12.911 31.846 15.251 1.00 0.00 C ATOM 225 CG PHE A 16 11.560 31.724 14.572 1.00 0.00 C ATOM 226 CD1 PHE A 16 10.746 30.602 14.817 1.00 0.00 C ATOM 227 CD2 PHE A 16 11.134 32.708 13.658 1.00 0.00 C ATOM 228 CE1 PHE A 16 9.536 30.444 14.121 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.913 32.554 12.975 1.00 0.00 C ATOM 230 CZ PHE A 16 9.108 31.430 13.218 1.00 0.00 C ATOM 0 H PHE A 16 13.704 29.291 15.329 1.00 0.00 H new ATOM 0 HA PHE A 16 14.004 31.600 13.465 1.00 4.00 H new ATOM 0 HB2 PHE A 16 12.853 31.408 16.247 1.00 0.00 H new ATOM 0 HB3 PHE A 16 13.154 32.901 15.381 1.00 0.00 H new ATOM 0 HD1 PHE A 16 11.052 29.862 15.541 1.00 0.00 H new ATOM 0 HD2 PHE A 16 11.745 33.581 13.481 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.934 29.562 14.281 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.595 33.301 12.263 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.160 31.324 12.711 1.00 0.00 H new ATOM 240 N ASN A 17 16.390 30.595 14.591 1.00 0.00 N ATOM 241 CA ASN A 17 17.787 30.626 14.980 1.00 4.00 C ATOM 242 C ASN A 17 18.613 30.245 13.755 1.00 0.00 C ATOM 243 O ASN A 17 19.021 31.133 13.008 1.00 0.00 O ATOM 244 CB ASN A 17 18.008 29.727 16.200 1.00 0.00 C ATOM 245 CG ASN A 17 19.441 29.751 16.703 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.236 30.600 16.307 1.00 0.00 O ATOM 247 ND2 ASN A 17 19.774 28.788 17.561 1.00 0.00 N ATOM 0 H ASN A 17 16.190 29.846 13.928 1.00 0.00 H new ATOM 0 HA ASN A 17 18.108 31.618 15.297 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.342 30.043 17.003 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.736 28.703 15.944 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.727 28.732 17.920 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.076 28.107 17.859 1.00 0.00 H new ATOM 254 N CYS A 18 18.811 28.942 13.525 1.00 0.00 N ATOM 255 CA CYS A 18 19.483 28.422 12.347 1.00 4.00 C ATOM 256 C CYS A 18 18.552 28.462 11.130 1.00 0.00 C ATOM 257 O CYS A 18 19.015 28.713 10.018 1.00 0.00 O ATOM 258 CB CYS A 18 20.025 27.017 12.621 1.00 0.00 C ATOM 259 SG CYS A 18 18.852 25.642 12.474 1.00 0.00 S ATOM 0 H CYS A 18 18.500 28.214 14.168 1.00 0.00 H new ATOM 0 HA CYS A 18 20.337 29.058 12.113 1.00 4.00 H new ATOM 0 HB2 CYS A 18 20.852 26.833 11.935 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.439 27.004 13.629 1.00 0.00 H new ATOM 0 HG CYS A 18 17.766 25.926 13.130 1.00 0.00 H new ATOM 264 N GLY A 19 17.243 28.240 11.336 1.00 0.00 N ATOM 265 CA GLY A 19 16.265 28.326 10.261 1.00 4.00 C ATOM 266 C GLY A 19 16.029 27.026 9.502 1.00 0.00 C ATOM 267 O GLY A 19 15.550 27.075 8.369 1.00 0.00 O ATOM 0 H GLY A 19 16.846 27.999 12.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.316 28.663 10.679 1.00 4.00 H new ATOM 0 HA3 GLY A 19 16.591 29.089 9.554 1.00 4.00 H new ATOM 271 N LYS A 20 16.325 25.873 10.113 1.00 0.00 N ATOM 272 CA LYS A 20 16.017 24.572 9.540 1.00 4.00 C ATOM 273 C LYS A 20 14.516 24.371 9.680 1.00 0.00 C ATOM 274 O LYS A 20 13.831 25.206 10.259 1.00 0.00 O ATOM 275 CB LYS A 20 16.728 23.485 10.342 1.00 0.00 C ATOM 276 CG LYS A 20 18.226 23.439 10.071 1.00 0.00 C ATOM 277 CD LYS A 20 18.583 22.709 8.771 1.00 0.00 C ATOM 278 CE LYS A 20 20.088 22.802 8.492 1.00 0.00 C ATOM 279 NZ LYS A 20 20.880 22.130 9.538 1.00 0.00 N ATOM 0 H LYS A 20 16.786 25.824 11.021 1.00 0.00 H new ATOM 0 HA LYS A 20 16.336 24.520 8.499 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.560 23.656 11.405 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.290 22.516 10.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.612 24.457 10.026 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.725 22.946 10.906 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.285 21.663 8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.027 23.143 7.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.307 22.351 7.524 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.382 23.850 8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.876 22.080 9.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.810 22.667 10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.514 21.168 9.686 1.00 0.00 H new ATOM 293 N GLU A 21 14.022 23.243 9.180 1.00 0.00 N ATOM 294 CA GLU A 21 12.627 22.861 9.321 1.00 4.00 C ATOM 295 C GLU A 21 12.496 21.672 10.267 1.00 0.00 C ATOM 296 O GLU A 21 13.430 20.888 10.432 1.00 0.00 O ATOM 297 CB GLU A 21 12.009 22.625 7.941 1.00 0.00 C ATOM 298 CG GLU A 21 11.697 23.980 7.288 1.00 0.00 C ATOM 299 CD GLU A 21 11.328 23.818 5.817 1.00 0.00 C ATOM 300 OE1 GLU A 21 10.396 23.028 5.552 1.00 0.00 O ATOM 301 OE2 GLU A 21 11.976 24.492 4.987 1.00 0.00 O ATOM 0 H GLU A 21 14.584 22.566 8.663 1.00 0.00 H new ATOM 0 HA GLU A 21 12.059 23.671 9.778 1.00 4.00 H new ATOM 0 HB2 GLU A 21 12.696 22.056 7.315 1.00 0.00 H new ATOM 0 HB3 GLU A 21 11.098 22.034 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.876 24.461 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.563 24.636 7.377 1.00 0.00 H new ATOM 308 N GLY A 22 11.327 21.579 10.909 1.00 0.00 N ATOM 309 CA GLY A 22 10.993 20.505 11.828 1.00 4.00 C ATOM 310 C GLY A 22 11.418 20.779 13.273 1.00 0.00 C ATOM 311 O GLY A 22 11.356 19.860 14.087 1.00 0.00 O ATOM 0 H GLY A 22 10.579 22.263 10.797 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.916 20.337 11.801 1.00 4.00 H new ATOM 0 HA3 GLY A 22 11.468 19.585 11.487 1.00 4.00 H new ATOM 315 N HIS A 23 11.835 22.009 13.617 1.00 0.00 N ATOM 316 CA HIS A 23 12.147 22.379 14.993 1.00 4.00 C ATOM 317 C HIS A 23 12.070 23.894 15.161 1.00 0.00 C ATOM 318 O HIS A 23 12.250 24.626 14.191 1.00 0.00 O ATOM 319 CB HIS A 23 13.501 21.839 15.489 1.00 0.00 C ATOM 320 CG HIS A 23 14.721 22.489 14.889 1.00 0.00 C ATOM 321 ND1 HIS A 23 15.529 21.893 13.948 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.342 23.683 15.147 1.00 0.00 C ATOM 323 CE1 HIS A 23 16.544 22.748 13.726 1.00 0.00 C ATOM 324 NE2 HIS A 23 16.498 23.906 14.405 1.00 0.00 N ATOM 0 H HIS A 23 11.962 22.767 12.946 1.00 0.00 H new ATOM 0 HA HIS A 23 11.393 21.903 15.620 1.00 4.00 H new ATOM 0 HB2 HIS A 23 13.544 21.957 16.572 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.543 20.769 15.283 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.387 20.984 13.507 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.965 24.393 15.868 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.348 22.517 13.043 1.00 0.00 H new ATOM 332 N THR A 24 11.799 24.348 16.387 1.00 0.00 N ATOM 333 CA THR A 24 11.747 25.748 16.775 1.00 4.00 C ATOM 334 C THR A 24 13.095 26.119 17.388 1.00 0.00 C ATOM 335 O THR A 24 13.862 25.239 17.773 1.00 0.00 O ATOM 336 CB THR A 24 10.635 25.975 17.812 1.00 4.00 C ATOM 337 OG1 THR A 24 10.836 25.134 18.932 1.00 0.00 O ATOM 338 CG2 THR A 24 9.238 25.732 17.237 1.00 0.00 C ATOM 0 H THR A 24 11.602 23.718 17.165 1.00 0.00 H new ATOM 0 HA THR A 24 11.536 26.366 15.902 1.00 4.00 H new ATOM 0 HB THR A 24 10.690 27.021 18.113 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.124 25.287 19.588 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.491 25.906 18.011 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.064 26.413 16.404 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.163 24.703 16.885 1.00 0.00 H new ATOM 346 N ALA A 25 13.366 27.416 17.532 1.00 0.00 N ATOM 347 CA ALA A 25 14.609 27.914 18.104 1.00 4.00 C ATOM 348 C ALA A 25 14.965 27.279 19.460 1.00 0.00 C ATOM 349 O ALA A 25 16.143 27.045 19.718 1.00 0.00 O ATOM 350 CB ALA A 25 14.534 29.433 18.188 1.00 0.00 C ATOM 0 H ALA A 25 12.721 28.154 17.251 1.00 0.00 H new ATOM 0 HA ALA A 25 15.425 27.619 17.444 1.00 4.00 H new ATOM 0 HB1 ALA A 25 15.459 29.820 18.615 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.395 29.846 17.189 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.694 29.721 18.820 1.00 0.00 H new ATOM 356 N ARG A 26 13.976 26.967 20.315 1.00 0.00 N ATOM 357 CA ARG A 26 14.226 26.261 21.575 1.00 4.00 C ATOM 358 C ARG A 26 14.830 24.875 21.361 1.00 0.00 C ATOM 359 O ARG A 26 15.691 24.447 22.128 1.00 0.00 O ATOM 360 CB ARG A 26 12.934 26.098 22.396 1.00 0.00 C ATOM 361 CG ARG A 26 12.686 27.256 23.370 1.00 0.00 C ATOM 362 CD ARG A 26 12.534 26.741 24.808 1.00 0.00 C ATOM 363 NE ARG A 26 12.216 27.823 25.750 1.00 0.00 N ATOM 364 CZ ARG A 26 11.022 28.434 25.848 1.00 0.00 C ATOM 365 NH1 ARG A 26 9.976 28.046 25.103 1.00 0.00 N ATOM 366 NH2 ARG A 26 10.871 29.474 26.677 1.00 0.00 N ATOM 0 H ARG A 26 12.995 27.195 20.152 1.00 0.00 H new ATOM 0 HA ARG A 26 14.941 26.880 22.118 1.00 4.00 H new ATOM 0 HB2 ARG A 26 12.087 26.017 21.715 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.983 25.165 22.957 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.514 27.963 23.319 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.786 27.797 23.076 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.747 25.988 24.842 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.457 26.251 25.117 1.00 0.00 H new ATOM 0 HE ARG A 26 12.957 28.134 26.377 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.077 27.273 24.445 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.080 28.524 25.194 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.661 29.802 27.233 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.966 29.939 26.753 1.00 0.00 H new ATOM 380 N ASN A 27 14.328 24.158 20.357 1.00 0.00 N ATOM 381 CA ASN A 27 14.667 22.802 20.043 1.00 0.00 C ATOM 382 C ASN A 27 15.921 22.730 19.167 1.00 0.00 C ATOM 383 O ASN A 27 16.463 21.645 18.963 1.00 0.00 O ATOM 384 CB ASN A 27 13.435 22.251 19.332 1.00 0.00 C ATOM 385 CG ASN A 27 12.336 21.825 20.303 1.00 0.00 C ATOM 386 OD1 ASN A 27 12.478 20.821 20.997 1.00 0.00 O ATOM 387 ND2 ASN A 27 11.236 22.582 20.354 1.00 0.00 N ATOM 0 H ASN A 27 13.636 24.544 19.715 1.00 0.00 H new ATOM 0 HA ASN A 27 14.911 22.219 20.931 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.042 23.009 18.655 1.00 0.00 H new ATOM 0 HB3 ASN A 27 13.725 21.397 18.720 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.475 22.334 20.986 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.157 23.408 19.761 1.00 0.00 H new ATOM 394 N CYS A 28 16.386 23.875 18.653 1.00 0.00 N ATOM 395 CA CYS A 28 17.578 23.955 17.836 1.00 4.00 C ATOM 396 C CYS A 28 18.836 23.608 18.634 1.00 0.00 C ATOM 397 O CYS A 28 18.948 23.942 19.813 1.00 0.00 O ATOM 398 CB CYS A 28 17.699 25.354 17.265 1.00 0.00 C ATOM 399 SG CYS A 28 19.049 25.565 16.093 1.00 0.00 S ATOM 0 H CYS A 28 15.932 24.776 18.801 1.00 0.00 H new ATOM 0 HA CYS A 28 17.489 23.227 17.030 1.00 4.00 H new ATOM 0 HB2 CYS A 28 16.762 25.614 16.772 1.00 0.00 H new ATOM 0 HB3 CYS A 28 17.834 26.058 18.086 1.00 0.00 H new ATOM 0 HG CYS A 28 18.610 25.367 14.885 1.00 0.00 H new ATOM 404 N ARG A 29 19.784 22.946 17.965 1.00 0.00 N ATOM 405 CA ARG A 29 21.096 22.614 18.491 1.00 4.00 C ATOM 406 C ARG A 29 21.883 23.883 18.807 1.00 0.00 C ATOM 407 O ARG A 29 22.387 24.065 19.912 1.00 0.00 O ATOM 408 CB ARG A 29 21.849 21.803 17.438 1.00 0.00 C ATOM 409 CG ARG A 29 21.243 20.408 17.449 1.00 0.00 C ATOM 410 CD ARG A 29 21.798 19.523 16.331 1.00 0.00 C ATOM 411 NE ARG A 29 21.311 18.146 16.476 1.00 0.00 N ATOM 412 CZ ARG A 29 21.704 17.105 15.722 1.00 0.00 C ATOM 413 NH1 ARG A 29 22.566 17.282 14.709 1.00 0.00 N ATOM 414 NH2 ARG A 29 21.224 15.884 15.992 1.00 0.00 N ATOM 0 H ARG A 29 19.647 22.618 17.009 1.00 0.00 H new ATOM 0 HA ARG A 29 20.982 22.038 19.410 1.00 4.00 H new ATOM 0 HB2 ARG A 29 21.751 22.260 16.453 1.00 0.00 H new ATOM 0 HB3 ARG A 29 22.914 21.765 17.667 1.00 0.00 H new ATOM 0 HG2 ARG A 29 21.439 19.937 18.412 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.161 20.484 17.345 1.00 0.00 H new ATOM 0 HD2 ARG A 29 21.498 19.921 15.361 1.00 0.00 H new ATOM 0 HD3 ARG A 29 22.888 19.534 16.357 1.00 0.00 H new ATOM 0 HE ARG A 29 20.621 17.965 17.205 1.00 0.00 H new ATOM 0 HH11 ARG A 29 22.929 18.213 14.505 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.858 16.485 14.143 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.568 15.753 16.762 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.514 15.086 15.427 1.00 0.00 H new ATOM 428 N ALA A 30 22.004 24.722 17.777 1.00 0.00 N ATOM 429 CA ALA A 30 22.786 25.950 17.768 1.00 4.00 C ATOM 430 C ALA A 30 22.383 26.917 18.886 1.00 0.00 C ATOM 431 O ALA A 30 21.239 26.894 19.337 1.00 0.00 O ATOM 432 CB ALA A 30 22.582 26.671 16.431 1.00 0.00 C ATOM 0 H ALA A 30 21.536 24.552 16.887 1.00 0.00 H new ATOM 0 HA ALA A 30 23.826 25.662 17.920 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.166 27.591 16.421 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.908 26.025 15.616 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.526 26.910 16.304 1.00 0.00 H new ATOM 438 N PRO A 31 23.304 27.796 19.314 1.00 0.00 N ATOM 439 CA PRO A 31 23.004 28.842 20.275 1.00 4.00 C ATOM 440 C PRO A 31 22.195 29.914 19.548 1.00 0.00 C ATOM 441 O PRO A 31 22.180 29.951 18.319 1.00 0.00 O ATOM 442 CB PRO A 31 24.348 29.370 20.768 1.00 0.00 C ATOM 443 CG PRO A 31 25.308 29.056 19.618 1.00 0.00 C ATOM 444 CD PRO A 31 24.696 27.845 18.907 1.00 0.00 C ATOM 0 HA PRO A 31 22.420 28.499 21.129 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.306 30.440 20.974 1.00 0.00 H new ATOM 0 HB3 PRO A 31 24.656 28.880 21.691 1.00 0.00 H new ATOM 0 HG2 PRO A 31 25.403 29.905 18.941 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.308 28.831 19.989 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.782 27.945 17.825 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.215 26.928 19.185 1.00 0.00 H new ATOM 452 N ARG A 32 21.588 30.832 20.300 1.00 0.00 N ATOM 453 CA ARG A 32 20.679 31.817 19.738 1.00 4.00 C ATOM 454 C ARG A 32 21.379 33.094 19.272 1.00 0.00 C ATOM 455 O ARG A 32 22.535 33.369 19.590 1.00 0.00 O ATOM 456 CB ARG A 32 19.590 32.173 20.765 1.00 0.00 C ATOM 457 CG ARG A 32 20.127 32.910 22.001 1.00 0.00 C ATOM 458 CD ARG A 32 19.003 33.257 22.986 1.00 0.00 C ATOM 459 NE ARG A 32 19.501 34.072 24.107 1.00 0.00 N ATOM 460 CZ ARG A 32 20.246 33.618 25.129 1.00 0.00 C ATOM 461 NH1 ARG A 32 20.575 32.322 25.216 1.00 0.00 N ATOM 462 NH2 ARG A 32 20.659 34.465 26.082 1.00 0.00 N ATOM 0 H ARG A 32 21.715 30.910 21.309 1.00 0.00 H new ATOM 0 HA ARG A 32 20.236 31.358 18.854 1.00 4.00 H new ATOM 0 HB2 ARG A 32 18.836 32.794 20.282 1.00 0.00 H new ATOM 0 HB3 ARG A 32 19.092 31.258 21.086 1.00 0.00 H new ATOM 0 HG2 ARG A 32 20.870 32.289 22.501 1.00 0.00 H new ATOM 0 HG3 ARG A 32 20.633 33.824 21.689 1.00 0.00 H new ATOM 0 HD2 ARG A 32 18.214 33.798 22.464 1.00 0.00 H new ATOM 0 HD3 ARG A 32 18.559 32.339 23.371 1.00 0.00 H new ATOM 0 HE ARG A 32 19.260 35.063 24.108 1.00 0.00 H new ATOM 0 HH11 ARG A 32 20.259 31.667 24.501 1.00 0.00 H new ATOM 0 HH12 ARG A 32 21.141 31.991 25.997 1.00 0.00 H new ATOM 0 HH21 ARG A 32 20.408 35.452 26.031 1.00 0.00 H new ATOM 0 HH22 ARG A 32 21.225 34.122 26.859 1.00 0.00 H new ATOM 476 N LYS A 33 20.599 33.887 18.536 1.00 0.00 N ATOM 477 CA LYS A 33 20.926 35.181 17.982 1.00 4.00 C ATOM 478 C LYS A 33 20.566 36.256 19.008 1.00 0.00 C ATOM 479 O LYS A 33 19.766 36.010 19.908 1.00 0.00 O ATOM 480 CB LYS A 33 20.049 35.359 16.737 1.00 0.00 C ATOM 481 CG LYS A 33 20.396 34.373 15.625 1.00 0.00 C ATOM 482 CD LYS A 33 19.591 34.494 14.321 1.00 0.00 C ATOM 483 CE LYS A 33 18.079 34.359 14.514 1.00 0.00 C ATOM 484 NZ LYS A 33 17.440 33.707 13.356 1.00 0.00 N ATOM 0 H LYS A 33 19.647 33.609 18.299 1.00 0.00 H new ATOM 0 HA LYS A 33 21.984 35.259 17.734 1.00 4.00 H new ATOM 0 HB2 LYS A 33 19.002 35.234 17.014 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.160 36.377 16.362 1.00 0.00 H new ATOM 0 HG2 LYS A 33 21.453 34.489 15.385 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.266 33.363 16.013 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.804 35.459 13.861 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.929 33.727 13.624 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.877 33.780 15.415 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.641 35.346 14.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.439 33.525 13.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.510 34.329 12.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.921 32.807 13.156 1.00 0.00 H new ATOM 498 N LYS A 34 21.142 37.451 18.849 1.00 0.00 N ATOM 499 CA LYS A 34 20.847 38.613 19.667 1.00 4.00 C ATOM 500 C LYS A 34 19.694 39.415 19.065 1.00 0.00 C ATOM 501 O LYS A 34 19.231 39.128 17.962 1.00 0.00 O ATOM 502 CB LYS A 34 22.099 39.486 19.814 1.00 0.00 C ATOM 503 CG LYS A 34 22.646 40.044 18.490 1.00 0.00 C ATOM 504 CD LYS A 34 23.700 41.144 18.699 1.00 0.00 C ATOM 505 CE LYS A 34 23.079 42.453 19.210 1.00 0.00 C ATOM 506 NZ LYS A 34 24.038 43.571 19.180 1.00 0.00 N ATOM 0 H LYS A 34 21.841 37.633 18.129 1.00 0.00 H new ATOM 0 HA LYS A 34 20.542 38.276 20.658 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.869 40.320 20.478 1.00 0.00 H new ATOM 0 HB3 LYS A 34 22.881 38.900 20.297 1.00 0.00 H new ATOM 0 HG2 LYS A 34 23.085 39.231 17.912 1.00 0.00 H new ATOM 0 HG3 LYS A 34 21.821 40.444 17.901 1.00 0.00 H new ATOM 0 HD2 LYS A 34 24.449 40.797 19.411 1.00 0.00 H new ATOM 0 HD3 LYS A 34 24.218 41.332 17.758 1.00 0.00 H new ATOM 0 HE2 LYS A 34 22.211 42.704 18.600 1.00 0.00 H new ATOM 0 HE3 LYS A 34 22.721 42.310 20.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 23.666 44.362 19.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 24.947 43.260 19.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 24.179 43.881 18.197 1.00 0.00 H new ATOM 520 N GLY A 35 19.250 40.426 19.820 1.00 0.00 N ATOM 521 CA GLY A 35 18.096 41.261 19.501 1.00 4.00 C ATOM 522 C GLY A 35 16.891 40.401 19.105 1.00 0.00 C ATOM 523 O GLY A 35 16.710 39.311 19.640 1.00 0.00 O ATOM 0 H GLY A 35 19.701 40.690 20.696 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.840 41.878 20.362 1.00 4.00 H new ATOM 0 HA3 GLY A 35 18.347 41.939 18.686 1.00 4.00 H new ATOM 527 N CYS A 36 16.086 40.886 18.156 1.00 0.00 N ATOM 528 CA CYS A 36 14.963 40.173 17.567 1.00 4.00 C ATOM 529 C CYS A 36 15.493 39.073 16.632 1.00 0.00 C ATOM 530 O CYS A 36 16.688 39.011 16.346 1.00 0.00 O ATOM 531 CB CYS A 36 14.078 41.212 16.857 1.00 0.00 C ATOM 532 SG CYS A 36 12.687 40.649 15.859 1.00 0.00 S ATOM 0 H CYS A 36 16.208 41.821 17.766 1.00 0.00 H new ATOM 0 HA CYS A 36 14.354 39.666 18.315 1.00 4.00 H new ATOM 0 HB2 CYS A 36 13.684 41.883 17.620 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.724 41.807 16.212 1.00 0.00 H new ATOM 0 HG CYS A 36 11.878 41.643 15.643 1.00 0.00 H new ATOM 537 N TRP A 37 14.604 38.185 16.178 1.00 0.00 N ATOM 538 CA TRP A 37 14.881 37.131 15.209 1.00 4.00 C ATOM 539 C TRP A 37 14.122 37.371 13.903 1.00 0.00 C ATOM 540 O TRP A 37 14.668 37.108 12.833 1.00 0.00 O ATOM 541 CB TRP A 37 14.483 35.774 15.795 1.00 0.00 C ATOM 542 CG TRP A 37 15.280 35.236 16.945 1.00 0.00 C ATOM 543 CD1 TRP A 37 16.564 35.522 17.258 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.850 34.249 17.925 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.972 34.735 18.318 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.964 33.888 18.735 1.00 0.00 C ATOM 547 CE3 TRP A 37 13.626 33.600 18.186 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.875 32.882 19.709 1.00 0.00 C ATOM 549 CZ3 TRP A 37 13.531 32.577 19.146 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.666 32.191 19.875 1.00 0.00 C ATOM 0 H TRP A 37 13.633 38.184 16.491 1.00 0.00 H new ATOM 0 HA TRP A 37 15.949 37.139 14.991 1.00 4.00 H new ATOM 0 HB2 TRP A 37 13.443 35.842 16.114 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.523 35.040 14.990 1.00 0.00 H new ATOM 0 HD1 TRP A 37 17.178 36.255 16.755 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.900 34.775 18.739 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.743 33.895 17.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.729 32.642 20.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.584 32.088 19.322 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.609 31.361 20.564 1.00 0.00 H new ATOM 561 N LYS A 38 12.864 37.831 13.983 1.00 0.00 N ATOM 562 CA LYS A 38 12.022 38.106 12.828 1.00 4.00 C ATOM 563 C LYS A 38 12.689 39.114 11.895 1.00 0.00 C ATOM 564 O LYS A 38 13.033 38.774 10.764 1.00 0.00 O ATOM 565 CB LYS A 38 10.657 38.629 13.291 1.00 0.00 C ATOM 566 CG LYS A 38 9.716 37.520 13.761 1.00 0.00 C ATOM 567 CD LYS A 38 9.083 36.724 12.610 1.00 0.00 C ATOM 568 CE LYS A 38 7.838 35.958 13.079 1.00 0.00 C ATOM 569 NZ LYS A 38 8.085 35.183 14.309 1.00 0.00 N ATOM 0 H LYS A 38 12.403 38.023 14.872 1.00 0.00 H new ATOM 0 HA LYS A 38 11.879 37.178 12.275 1.00 4.00 H new ATOM 0 HB2 LYS A 38 10.804 39.341 14.103 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.187 39.173 12.472 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.268 36.835 14.405 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.924 37.959 14.367 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.812 37.403 11.802 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.813 36.023 12.206 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.025 36.663 13.254 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.510 35.284 12.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.635 34.249 14.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.109 35.063 14.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.685 35.689 15.125 1.00 0.00 H new ATOM 583 N CYS A 39 12.849 40.348 12.377 1.00 0.00 N ATOM 584 CA CYS A 39 13.478 41.434 11.647 1.00 4.00 C ATOM 585 C CYS A 39 14.961 41.520 12.003 1.00 0.00 C ATOM 586 O CYS A 39 15.780 41.785 11.125 1.00 0.00 O ATOM 587 CB CYS A 39 12.722 42.746 11.875 1.00 0.00 C ATOM 588 SG CYS A 39 13.015 43.599 13.438 1.00 0.00 S ATOM 0 H CYS A 39 12.535 40.619 13.309 1.00 0.00 H new ATOM 0 HA CYS A 39 13.425 41.234 10.577 1.00 4.00 H new ATOM 0 HB2 CYS A 39 12.976 43.429 11.064 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.655 42.540 11.796 1.00 0.00 H new ATOM 0 HG CYS A 39 12.943 42.747 14.417 1.00 0.00 H new ATOM 593 N GLY A 40 15.312 41.271 13.275 1.00 0.00 N ATOM 594 CA GLY A 40 16.693 41.208 13.728 1.00 4.00 C ATOM 595 C GLY A 40 17.142 42.418 14.547 1.00 0.00 C ATOM 596 O GLY A 40 18.329 42.504 14.859 1.00 0.00 O ATOM 0 H GLY A 40 14.632 41.108 14.017 1.00 0.00 H new ATOM 0 HA2 GLY A 40 16.825 40.308 14.329 1.00 4.00 H new ATOM 0 HA3 GLY A 40 17.344 41.110 12.859 1.00 4.00 H new ATOM 600 N LYS A 41 16.246 43.354 14.897 1.00 0.00 N ATOM 601 CA LYS A 41 16.625 44.570 15.575 1.00 4.00 C ATOM 602 C LYS A 41 16.621 44.383 17.087 1.00 0.00 C ATOM 603 O LYS A 41 15.818 43.636 17.639 1.00 0.00 O ATOM 604 CB LYS A 41 15.644 45.663 15.173 1.00 0.00 C ATOM 605 CG LYS A 41 16.275 46.705 14.264 1.00 0.00 C ATOM 606 CD LYS A 41 17.277 47.583 15.026 1.00 0.00 C ATOM 607 CE LYS A 41 17.856 48.686 14.138 1.00 0.00 C ATOM 608 NZ LYS A 41 18.852 49.475 14.884 1.00 0.00 N ATOM 0 H LYS A 41 15.246 43.275 14.712 1.00 0.00 H new ATOM 0 HA LYS A 41 17.639 44.846 15.287 1.00 4.00 H new ATOM 0 HB2 LYS A 41 14.790 45.212 14.666 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.261 46.151 16.069 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.781 46.209 13.436 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.495 47.332 13.831 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.784 48.032 15.889 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.087 46.962 15.409 1.00 0.00 H new ATOM 0 HE2 LYS A 41 18.319 48.245 13.255 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.055 49.337 13.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.236 50.220 14.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.400 49.910 15.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.624 48.852 15.198 1.00 0.00 H new ATOM 622 N GLU A 42 17.533 45.092 17.746 1.00 0.00 N ATOM 623 CA GLU A 42 17.766 45.007 19.179 1.00 4.00 C ATOM 624 C GLU A 42 16.783 45.889 19.943 1.00 0.00 C ATOM 625 O GLU A 42 15.945 46.572 19.352 1.00 0.00 O ATOM 626 CB GLU A 42 19.247 45.243 19.538 1.00 0.00 C ATOM 627 CG GLU A 42 20.176 45.502 18.340 1.00 0.00 C ATOM 628 CD GLU A 42 21.645 45.609 18.740 1.00 0.00 C ATOM 629 OE1 GLU A 42 21.959 45.339 19.920 1.00 0.00 O ATOM 630 OE2 GLU A 42 22.454 45.919 17.840 1.00 0.00 O ATOM 0 H GLU A 42 18.147 45.761 17.281 1.00 0.00 H new ATOM 0 HA GLU A 42 17.564 43.986 19.504 1.00 4.00 H new ATOM 0 HB2 GLU A 42 19.309 46.094 20.216 1.00 0.00 H new ATOM 0 HB3 GLU A 42 19.616 44.374 20.082 1.00 0.00 H new ATOM 0 HG2 GLU A 42 20.060 44.696 17.616 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.872 46.423 17.843 1.00 0.00 H new ATOM 637 N GLY A 43 16.857 45.820 21.274 1.00 0.00 N ATOM 638 CA GLY A 43 15.922 46.498 22.156 1.00 4.00 C ATOM 639 C GLY A 43 14.719 45.586 22.390 1.00 0.00 C ATOM 640 O GLY A 43 14.375 45.312 23.539 1.00 0.00 O ATOM 0 H GLY A 43 17.574 45.287 21.767 1.00 0.00 H new ATOM 0 HA2 GLY A 43 16.404 46.739 23.104 1.00 4.00 H new ATOM 0 HA3 GLY A 43 15.601 47.441 21.713 1.00 4.00 H new ATOM 644 N HIS A 44 14.098 45.108 21.297 1.00 0.00 N ATOM 645 CA HIS A 44 12.960 44.202 21.333 1.00 4.00 C ATOM 646 C HIS A 44 13.341 42.772 20.928 1.00 0.00 C ATOM 647 O HIS A 44 14.391 42.534 20.332 1.00 0.00 O ATOM 648 CB HIS A 44 11.814 44.741 20.466 1.00 0.00 C ATOM 649 CG HIS A 44 12.060 44.666 18.983 1.00 0.00 C ATOM 650 ND1 HIS A 44 12.646 45.644 18.210 1.00 0.00 N ATOM 651 CD2 HIS A 44 11.780 43.672 18.092 1.00 0.00 C ATOM 652 CE1 HIS A 44 12.675 45.155 16.955 1.00 0.00 C ATOM 653 NE2 HIS A 44 12.131 43.938 16.782 1.00 0.00 N ATOM 0 H HIS A 44 14.387 45.352 20.350 1.00 0.00 H new ATOM 0 HA HIS A 44 12.617 44.151 22.366 1.00 4.00 H new ATOM 0 HB2 HIS A 44 10.907 44.183 20.699 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.628 45.780 20.738 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.988 46.552 18.524 1.00 0.00 H new ATOM 0 HD2 HIS A 44 11.317 42.743 18.389 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.110 45.708 16.136 1.00 0.00 H new ATOM 661 N GLN A 45 12.444 41.838 21.257 1.00 0.00 N ATOM 662 CA GLN A 45 12.488 40.411 20.967 1.00 4.00 C ATOM 663 C GLN A 45 11.395 40.111 19.929 1.00 0.00 C ATOM 664 O GLN A 45 10.486 40.922 19.775 1.00 0.00 O ATOM 665 CB GLN A 45 12.217 39.714 22.305 1.00 0.00 C ATOM 666 CG GLN A 45 12.488 38.212 22.312 1.00 0.00 C ATOM 667 CD GLN A 45 12.195 37.585 23.677 1.00 0.00 C ATOM 668 OE1 GLN A 45 11.154 37.845 24.274 1.00 0.00 O ATOM 669 NE2 GLN A 45 13.100 36.745 24.182 1.00 0.00 N ATOM 0 H GLN A 45 11.601 42.086 21.775 1.00 0.00 H new ATOM 0 HA GLN A 45 13.438 40.070 20.557 1.00 4.00 H new ATOM 0 HB2 GLN A 45 12.831 40.183 23.074 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.176 39.882 22.582 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.874 37.729 21.552 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.529 38.030 22.045 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.956 36.547 23.665 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.935 36.301 25.085 1.00 0.00 H new ATOM 678 N MET A 46 11.430 38.969 19.226 1.00 0.00 N ATOM 679 CA MET A 46 10.468 38.707 18.151 1.00 4.00 C ATOM 680 C MET A 46 8.998 38.636 18.589 1.00 0.00 C ATOM 681 O MET A 46 8.118 38.614 17.730 1.00 0.00 O ATOM 682 CB MET A 46 10.837 37.483 17.302 1.00 0.00 C ATOM 683 CG MET A 46 10.575 36.107 17.914 1.00 0.00 C ATOM 684 SD MET A 46 10.388 34.812 16.653 1.00 0.00 S ATOM 685 CE MET A 46 9.706 33.487 17.673 1.00 0.00 C ATOM 0 H MET A 46 12.106 38.222 19.382 1.00 0.00 H new ATOM 0 HA MET A 46 10.549 39.598 17.528 1.00 4.00 H new ATOM 0 HB2 MET A 46 10.288 37.545 16.362 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.897 37.548 17.057 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.398 35.846 18.580 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.673 36.149 18.524 1.00 0.00 H new ATOM 0 HE1 MET A 46 9.528 32.607 17.055 1.00 0.00 H new ATOM 0 HE2 MET A 46 10.412 33.238 18.465 1.00 0.00 H new ATOM 0 HE3 MET A 46 8.766 33.816 18.115 1.00 0.00 H new ATOM 695 N LYS A 47 8.720 38.589 19.897 1.00 0.00 N ATOM 696 CA LYS A 47 7.363 38.587 20.424 1.00 4.00 C ATOM 697 C LYS A 47 6.895 40.042 20.536 1.00 0.00 C ATOM 698 O LYS A 47 5.744 40.356 20.238 1.00 0.00 O ATOM 699 CB LYS A 47 7.228 37.837 21.765 1.00 0.00 C ATOM 700 CG LYS A 47 8.475 37.204 22.421 1.00 0.00 C ATOM 701 CD LYS A 47 8.269 35.757 22.888 1.00 0.00 C ATOM 702 CE LYS A 47 7.151 35.591 23.922 1.00 0.00 C ATOM 703 NZ LYS A 47 7.163 34.225 24.476 1.00 0.00 N ATOM 0 H LYS A 47 9.440 38.551 20.619 1.00 0.00 H new ATOM 0 HA LYS A 47 6.723 38.036 19.735 1.00 4.00 H new ATOM 0 HB2 LYS A 47 6.800 38.534 22.486 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.498 37.041 21.620 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.300 37.231 21.709 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.771 37.812 23.276 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.045 35.135 22.022 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.202 35.387 23.313 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.279 36.317 24.725 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.185 35.794 23.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.400 34.127 25.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.019 33.538 23.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.079 34.045 24.935 1.00 0.00 H new ATOM 717 N ASP A 48 7.814 40.922 20.945 1.00 0.00 N ATOM 718 CA ASP A 48 7.626 42.362 21.023 1.00 4.00 C ATOM 719 C ASP A 48 7.662 43.005 19.632 1.00 0.00 C ATOM 720 O ASP A 48 7.073 44.067 19.445 1.00 0.00 O ATOM 721 CB ASP A 48 8.739 42.951 21.891 1.00 0.00 C ATOM 722 CG ASP A 48 8.632 42.533 23.353 1.00 0.00 C ATOM 723 OD1 ASP A 48 7.839 43.176 24.073 1.00 0.00 O ATOM 724 OD2 ASP A 48 9.353 41.581 23.725 1.00 0.00 O ATOM 0 H ASP A 48 8.746 40.632 21.242 1.00 0.00 H new ATOM 0 HA ASP A 48 6.649 42.568 21.460 1.00 4.00 H new ATOM 0 HB2 ASP A 48 9.705 42.636 21.498 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.707 44.039 21.826 1.00 0.00 H new ATOM 729 N CYS A 49 8.371 42.386 18.673 1.00 0.00 N ATOM 730 CA CYS A 49 8.577 42.910 17.331 1.00 4.00 C ATOM 731 C CYS A 49 7.247 43.243 16.675 1.00 0.00 C ATOM 732 O CYS A 49 6.291 42.471 16.747 1.00 0.00 O ATOM 733 CB CYS A 49 9.322 41.905 16.458 1.00 0.00 C ATOM 734 SG CYS A 49 9.682 42.447 14.764 1.00 0.00 S ATOM 0 H CYS A 49 8.824 41.485 18.823 1.00 0.00 H new ATOM 0 HA CYS A 49 9.176 43.816 17.424 1.00 4.00 H new ATOM 0 HB2 CYS A 49 10.263 41.654 16.947 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.734 40.988 16.409 1.00 0.00 H new ATOM 0 HG CYS A 49 10.836 43.044 14.736 1.00 0.00 H new