USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -176:sc= -0.879 (180deg=-0.938) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -0.27 (180deg=-1) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -120:sc= -0.579 (180deg=-1.32) USER MOD Single : A 27 ASN : amide:sc= -0.229 K(o=-0.23,f=-1.6) USER MOD Single : A 28 MET CE :methyl -119:sc= -0.135 (180deg=-1.64!) USER MOD Single : A 31 ASN : amide:sc= -2.41 K(o=-2.4,f=-0.6) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= -0.11 (180deg=-0.44) USER MOD Single : A 39 SER OG : rot -51:sc= 0.538 USER MOD Single : A 46 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.3!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.766 -12.805 6.788 1.00 0.00 N ATOM 194 CA HIS A 16 -5.906 -13.143 5.660 1.00 0.00 C ATOM 195 C HIS A 16 -5.041 -11.952 5.259 1.00 0.00 C ATOM 196 O HIS A 16 -3.899 -12.119 4.832 1.00 0.00 O ATOM 197 CB HIS A 16 -6.749 -13.600 4.468 1.00 0.00 C ATOM 198 CG HIS A 16 -7.204 -15.023 4.567 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.421 -15.388 5.103 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.599 -16.175 4.193 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.544 -16.703 5.056 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.452 -17.204 4.508 1.00 0.00 N ATOM 0 HA HIS A 16 -5.251 -13.958 5.967 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.622 -12.953 4.382 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.168 -13.476 3.554 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.626 -16.267 3.733 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.393 -17.271 5.406 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.271 -18.195 4.345 1.00 0.00 H new ATOM 211 N MET A 17 -5.593 -10.752 5.400 1.00 0.00 N ATOM 212 CA MET A 17 -4.871 -9.533 5.053 1.00 0.00 C ATOM 213 C MET A 17 -3.979 -9.083 6.205 1.00 0.00 C ATOM 214 O MET A 17 -2.771 -8.920 6.040 1.00 0.00 O ATOM 215 CB MET A 17 -5.854 -8.419 4.687 1.00 0.00 C ATOM 216 CG MET A 17 -6.189 -8.366 3.206 1.00 0.00 C ATOM 217 SD MET A 17 -4.721 -8.240 2.166 1.00 0.00 S ATOM 218 CE MET A 17 -4.878 -9.726 1.177 1.00 0.00 C ATOM 0 H MET A 17 -6.538 -10.597 5.752 1.00 0.00 H new ATOM 0 HA MET A 17 -4.239 -9.747 4.191 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.774 -8.557 5.254 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.433 -7.460 4.990 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.748 -9.261 2.932 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.839 -7.512 3.015 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.005 -9.828 0.532 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.948 -10.594 1.833 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.777 -9.662 0.564 1.00 0.00 H new ATOM 228 N SER A 18 -4.584 -8.884 7.372 1.00 0.00 N ATOM 229 CA SER A 18 -3.844 -8.448 8.551 1.00 0.00 C ATOM 230 C SER A 18 -2.487 -9.140 8.628 1.00 0.00 C ATOM 231 O SER A 18 -1.456 -8.493 8.813 1.00 0.00 O ATOM 232 CB SER A 18 -4.649 -8.738 9.820 1.00 0.00 C ATOM 233 OG SER A 18 -5.792 -7.904 9.900 1.00 0.00 O ATOM 0 H SER A 18 -5.583 -9.018 7.526 1.00 0.00 H new ATOM 0 HA SER A 18 -3.680 -7.373 8.470 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.957 -9.784 9.828 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.020 -8.584 10.697 1.00 0.00 H new ATOM 0 HG SER A 18 -6.290 -8.110 10.718 1.00 0.00 H new ATOM 239 N VAL A 19 -2.494 -10.462 8.484 1.00 0.00 N ATOM 240 CA VAL A 19 -1.265 -11.244 8.535 1.00 0.00 C ATOM 241 C VAL A 19 -0.249 -10.738 7.516 1.00 0.00 C ATOM 242 O VAL A 19 0.915 -10.507 7.846 1.00 0.00 O ATOM 243 CB VAL A 19 -1.538 -12.737 8.275 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.724 -12.907 7.338 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.298 -13.413 7.708 1.00 0.00 C ATOM 0 H VAL A 19 -3.338 -11.014 8.331 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.857 -11.127 9.539 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.784 -13.215 9.223 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.902 -13.968 7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.610 -12.459 7.787 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.511 -12.416 6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.508 -14.468 7.530 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.020 -12.935 6.769 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.523 -13.321 8.419 1.00 0.00 H new ATOM 255 N LEU A 20 -0.698 -10.568 6.277 1.00 0.00 N ATOM 256 CA LEU A 20 0.172 -10.089 5.208 1.00 0.00 C ATOM 257 C LEU A 20 0.696 -8.691 5.519 1.00 0.00 C ATOM 258 O LEU A 20 1.832 -8.353 5.184 1.00 0.00 O ATOM 259 CB LEU A 20 -0.581 -10.080 3.877 1.00 0.00 C ATOM 260 CG LEU A 20 -1.103 -11.433 3.392 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.864 -11.274 2.085 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.044 -12.419 3.227 1.00 0.00 C ATOM 0 H LEU A 20 -1.658 -10.754 5.988 1.00 0.00 H new ATOM 0 HA LEU A 20 1.022 -10.767 5.132 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.426 -9.397 3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.079 -9.672 3.112 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.789 -11.827 4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.228 -12.247 1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.709 -10.602 2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.201 -10.858 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.346 -13.376 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.755 -12.032 2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.546 -12.556 4.185 1.00 0.00 H new ATOM 274 N LYS A 21 -0.138 -7.881 6.162 1.00 0.00 N ATOM 275 CA LYS A 21 0.241 -6.520 6.521 1.00 0.00 C ATOM 276 C LYS A 21 1.266 -6.521 7.651 1.00 0.00 C ATOM 277 O LYS A 21 1.974 -5.536 7.861 1.00 0.00 O ATOM 278 CB LYS A 21 -0.993 -5.718 6.939 1.00 0.00 C ATOM 279 CG LYS A 21 -1.759 -5.126 5.768 1.00 0.00 C ATOM 280 CD LYS A 21 -2.645 -6.164 5.100 1.00 0.00 C ATOM 281 CE LYS A 21 -3.695 -5.513 4.213 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.525 -4.531 4.965 1.00 0.00 N ATOM 0 H LYS A 21 -1.082 -8.144 6.445 1.00 0.00 H new ATOM 0 HA LYS A 21 0.691 -6.052 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.660 -6.364 7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.684 -4.912 7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.371 -4.294 6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.056 -4.723 5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.031 -6.838 4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.136 -6.770 5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.205 -5.011 3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.339 -6.283 3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.455 -4.441 4.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.650 -4.860 5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.050 -3.606 4.969 1.00 0.00 H new ATOM 296 N ALA A 22 1.341 -7.633 8.375 1.00 0.00 N ATOM 297 CA ALA A 22 2.281 -7.762 9.481 1.00 0.00 C ATOM 298 C ALA A 22 3.682 -8.089 8.975 1.00 0.00 C ATOM 299 O ALA A 22 4.678 -7.640 9.543 1.00 0.00 O ATOM 300 CB ALA A 22 1.807 -8.832 10.454 1.00 0.00 C ATOM 0 H ALA A 22 0.762 -8.457 8.215 1.00 0.00 H new ATOM 0 HA ALA A 22 2.325 -6.806 10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.519 -8.918 11.275 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.829 -8.557 10.849 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.734 -9.788 9.936 1.00 0.00 H new ATOM 306 N TYR A 23 3.752 -8.872 7.905 1.00 0.00 N ATOM 307 CA TYR A 23 5.031 -9.261 7.324 1.00 0.00 C ATOM 308 C TYR A 23 5.718 -8.066 6.669 1.00 0.00 C ATOM 309 O TYR A 23 6.923 -7.866 6.824 1.00 0.00 O ATOM 310 CB TYR A 23 4.831 -10.375 6.295 1.00 0.00 C ATOM 311 CG TYR A 23 4.535 -11.723 6.913 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.428 -12.315 7.797 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.362 -12.405 6.612 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.163 -13.547 8.363 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.088 -13.637 7.175 1.00 0.00 C ATOM 316 CZ TYR A 23 3.991 -14.203 8.049 1.00 0.00 C ATOM 317 OH TYR A 23 3.722 -15.431 8.611 1.00 0.00 O ATOM 0 H TYR A 23 2.937 -9.250 7.422 1.00 0.00 H new ATOM 0 HA TYR A 23 5.669 -9.629 8.128 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.012 -10.101 5.630 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.727 -10.455 5.680 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.346 -11.803 8.046 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.653 -11.965 5.927 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.869 -13.994 9.047 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.171 -14.153 6.931 1.00 0.00 H new ATOM 0 HH TYR A 23 2.856 -15.757 8.287 1.00 0.00 H new ATOM 327 N TYR A 24 4.941 -7.275 5.937 1.00 0.00 N ATOM 328 CA TYR A 24 5.473 -6.100 5.256 1.00 0.00 C ATOM 329 C TYR A 24 5.902 -5.035 6.261 1.00 0.00 C ATOM 330 O TYR A 24 7.023 -4.531 6.207 1.00 0.00 O ATOM 331 CB TYR A 24 4.429 -5.523 4.299 1.00 0.00 C ATOM 332 CG TYR A 24 5.012 -4.605 3.249 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.789 -3.511 3.609 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.784 -4.830 1.897 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.323 -2.668 2.653 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.316 -3.994 0.934 1.00 0.00 C ATOM 337 CZ TYR A 24 6.084 -2.914 1.317 1.00 0.00 C ATOM 338 OH TYR A 24 6.614 -2.078 0.361 1.00 0.00 O ATOM 0 H TYR A 24 3.942 -7.426 5.800 1.00 0.00 H new ATOM 0 HA TYR A 24 6.349 -6.408 4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.909 -6.343 3.804 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.684 -4.975 4.875 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.979 -3.316 4.654 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.181 -5.673 1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.924 -1.821 2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.132 -4.185 -0.113 1.00 0.00 H new ATOM 0 HH TYR A 24 6.352 -2.392 -0.530 1.00 0.00 H new ATOM 348 N ALA A 25 5.000 -4.699 7.177 1.00 0.00 N ATOM 349 CA ALA A 25 5.284 -3.696 8.196 1.00 0.00 C ATOM 350 C ALA A 25 6.696 -3.860 8.748 1.00 0.00 C ATOM 351 O ALA A 25 7.501 -2.930 8.703 1.00 0.00 O ATOM 352 CB ALA A 25 4.262 -3.783 9.321 1.00 0.00 C ATOM 0 H ALA A 25 4.067 -5.106 7.234 1.00 0.00 H new ATOM 0 HA ALA A 25 5.215 -2.712 7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.486 -3.028 10.075 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.263 -3.610 8.920 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.304 -4.773 9.775 1.00 0.00 H new ATOM 358 N MET A 26 6.989 -5.046 9.269 1.00 0.00 N ATOM 359 CA MET A 26 8.305 -5.330 9.830 1.00 0.00 C ATOM 360 C MET A 26 9.380 -5.275 8.749 1.00 0.00 C ATOM 361 O MET A 26 10.456 -4.716 8.958 1.00 0.00 O ATOM 362 CB MET A 26 8.311 -6.705 10.501 1.00 0.00 C ATOM 363 CG MET A 26 7.240 -6.865 11.568 1.00 0.00 C ATOM 364 SD MET A 26 7.282 -8.487 12.356 1.00 0.00 S ATOM 365 CE MET A 26 6.841 -9.544 10.978 1.00 0.00 C ATOM 0 H MET A 26 6.334 -5.826 9.315 1.00 0.00 H new ATOM 0 HA MET A 26 8.526 -4.568 10.577 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.171 -7.472 9.740 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.289 -6.877 10.951 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.370 -6.093 12.327 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.259 -6.709 11.119 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.928 -10.090 11.216 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.679 -8.934 10.089 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.648 -10.252 10.790 1.00 0.00 H new ATOM 375 N ASN A 27 9.081 -5.858 7.592 1.00 0.00 N ATOM 376 CA ASN A 27 10.023 -5.875 6.479 1.00 0.00 C ATOM 377 C ASN A 27 9.391 -5.280 5.224 1.00 0.00 C ATOM 378 O ASN A 27 8.493 -5.874 4.628 1.00 0.00 O ATOM 379 CB ASN A 27 10.489 -7.305 6.200 1.00 0.00 C ATOM 380 CG ASN A 27 11.774 -7.348 5.395 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.316 -6.310 5.015 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.266 -8.552 5.130 1.00 0.00 N ATOM 0 H ASN A 27 8.194 -6.325 7.401 1.00 0.00 H new ATOM 0 HA ASN A 27 10.885 -5.267 6.755 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.638 -7.827 7.145 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.707 -7.840 5.661 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.127 -8.644 4.591 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.783 -9.385 5.465 1.00 0.00 H new ATOM 389 N MET A 28 9.869 -4.105 4.828 1.00 0.00 N ATOM 390 CA MET A 28 9.352 -3.431 3.642 1.00 0.00 C ATOM 391 C MET A 28 9.256 -4.398 2.466 1.00 0.00 C ATOM 392 O MET A 28 8.173 -4.631 1.931 1.00 0.00 O ATOM 393 CB MET A 28 10.247 -2.247 3.272 1.00 0.00 C ATOM 394 CG MET A 28 10.431 -1.247 4.402 1.00 0.00 C ATOM 395 SD MET A 28 9.117 -0.014 4.458 1.00 0.00 S ATOM 396 CE MET A 28 7.922 -0.839 5.506 1.00 0.00 C ATOM 0 H MET A 28 10.613 -3.600 5.310 1.00 0.00 H new ATOM 0 HA MET A 28 8.351 -3.064 3.870 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.224 -2.622 2.967 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.819 -1.734 2.410 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.464 -1.780 5.352 1.00 0.00 H new ATOM 0 HG3 MET A 28 11.391 -0.744 4.285 1.00 0.00 H new ATOM 0 HE1 MET A 28 6.994 -0.987 4.953 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.317 -1.806 5.817 1.00 0.00 H new ATOM 0 HE3 MET A 28 7.726 -0.227 6.386 1.00 0.00 H new ATOM 406 N GLU A 29 10.395 -4.956 2.069 1.00 0.00 N ATOM 407 CA GLU A 29 10.437 -5.897 0.956 1.00 0.00 C ATOM 408 C GLU A 29 11.129 -7.194 1.365 1.00 0.00 C ATOM 409 O GLU A 29 12.355 -7.275 1.445 1.00 0.00 O ATOM 410 CB GLU A 29 11.162 -5.274 -0.239 1.00 0.00 C ATOM 411 CG GLU A 29 10.558 -3.958 -0.699 1.00 0.00 C ATOM 412 CD GLU A 29 11.112 -2.766 0.057 1.00 0.00 C ATOM 413 OE1 GLU A 29 12.231 -2.877 0.601 1.00 0.00 O ATOM 414 OE2 GLU A 29 10.428 -1.723 0.105 1.00 0.00 O ATOM 0 H GLU A 29 11.301 -4.773 2.501 1.00 0.00 H new ATOM 0 HA GLU A 29 9.411 -6.128 0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.207 -5.112 0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.149 -5.980 -1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.748 -3.828 -1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.476 -3.994 -0.570 1.00 0.00 H new ATOM 421 N PRO A 30 10.325 -8.234 1.631 1.00 0.00 N ATOM 422 CA PRO A 30 10.837 -9.547 2.036 1.00 0.00 C ATOM 423 C PRO A 30 11.554 -10.266 0.899 1.00 0.00 C ATOM 424 O PRO A 30 11.514 -9.826 -0.249 1.00 0.00 O ATOM 425 CB PRO A 30 9.574 -10.311 2.439 1.00 0.00 C ATOM 426 CG PRO A 30 8.476 -9.660 1.671 1.00 0.00 C ATOM 427 CD PRO A 30 8.855 -8.210 1.556 1.00 0.00 C ATOM 0 HA PRO A 30 11.577 -9.468 2.833 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.656 -11.370 2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.398 -10.247 3.513 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.366 -10.114 0.686 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.521 -9.774 2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.508 -7.777 0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.421 -7.616 2.361 1.00 0.00 H new ATOM 435 N ASN A 31 12.210 -11.375 1.226 1.00 0.00 N ATOM 436 CA ASN A 31 12.936 -12.155 0.231 1.00 0.00 C ATOM 437 C ASN A 31 12.234 -13.482 -0.040 1.00 0.00 C ATOM 438 O ASN A 31 11.373 -13.908 0.730 1.00 0.00 O ATOM 439 CB ASN A 31 14.370 -12.411 0.700 1.00 0.00 C ATOM 440 CG ASN A 31 14.466 -12.568 2.205 1.00 0.00 C ATOM 441 OD1 ASN A 31 15.040 -11.724 2.893 1.00 0.00 O ATOM 442 ND2 ASN A 31 13.903 -13.653 2.724 1.00 0.00 N ATOM 0 H ASN A 31 12.253 -11.753 2.172 1.00 0.00 H new ATOM 0 HA ASN A 31 12.960 -11.581 -0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.752 -13.311 0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.006 -11.585 0.382 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.936 -13.813 3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.437 -14.327 2.116 1.00 0.00 H new ATOM 449 N SER A 32 12.607 -14.130 -1.139 1.00 0.00 N ATOM 450 CA SER A 32 12.010 -15.407 -1.513 1.00 0.00 C ATOM 451 C SER A 32 11.661 -16.227 -0.275 1.00 0.00 C ATOM 452 O SER A 32 10.537 -16.709 -0.132 1.00 0.00 O ATOM 453 CB SER A 32 12.965 -16.197 -2.409 1.00 0.00 C ATOM 454 OG SER A 32 12.256 -17.098 -3.242 1.00 0.00 O ATOM 0 H SER A 32 13.320 -13.792 -1.786 1.00 0.00 H new ATOM 0 HA SER A 32 11.091 -15.203 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.545 -15.509 -3.024 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.674 -16.749 -1.792 1.00 0.00 H new ATOM 0 HG SER A 32 12.889 -17.589 -3.806 1.00 0.00 H new ATOM 460 N ASP A 33 12.632 -16.381 0.618 1.00 0.00 N ATOM 461 CA ASP A 33 12.429 -17.141 1.846 1.00 0.00 C ATOM 462 C ASP A 33 11.156 -16.694 2.558 1.00 0.00 C ATOM 463 O ASP A 33 10.244 -17.491 2.776 1.00 0.00 O ATOM 464 CB ASP A 33 13.632 -16.979 2.776 1.00 0.00 C ATOM 465 CG ASP A 33 14.693 -18.036 2.540 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.568 -19.140 3.110 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.650 -17.758 1.786 1.00 0.00 O ATOM 0 H ASP A 33 13.568 -15.989 0.515 1.00 0.00 H new ATOM 0 HA ASP A 33 12.324 -18.193 1.580 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.069 -15.991 2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.296 -17.030 3.812 1.00 0.00 H new ATOM 472 N GLU A 34 11.103 -15.416 2.917 1.00 0.00 N ATOM 473 CA GLU A 34 9.942 -14.865 3.606 1.00 0.00 C ATOM 474 C GLU A 34 8.705 -14.915 2.714 1.00 0.00 C ATOM 475 O GLU A 34 7.672 -15.467 3.095 1.00 0.00 O ATOM 476 CB GLU A 34 10.214 -13.422 4.038 1.00 0.00 C ATOM 477 CG GLU A 34 11.280 -13.300 5.115 1.00 0.00 C ATOM 478 CD GLU A 34 10.778 -13.719 6.483 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.031 -12.935 7.106 1.00 0.00 O ATOM 480 OE2 GLU A 34 11.131 -14.830 6.930 1.00 0.00 O ATOM 0 H GLU A 34 11.849 -14.743 2.743 1.00 0.00 H new ATOM 0 HA GLU A 34 9.756 -15.473 4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.521 -12.843 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.287 -12.980 4.404 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.138 -13.915 4.843 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.629 -12.268 5.160 1.00 0.00 H new ATOM 487 N LEU A 35 8.817 -14.334 1.524 1.00 0.00 N ATOM 488 CA LEU A 35 7.709 -14.311 0.576 1.00 0.00 C ATOM 489 C LEU A 35 6.966 -15.643 0.575 1.00 0.00 C ATOM 490 O LEU A 35 5.739 -15.682 0.677 1.00 0.00 O ATOM 491 CB LEU A 35 8.222 -13.999 -0.831 1.00 0.00 C ATOM 492 CG LEU A 35 8.269 -12.519 -1.214 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.821 -12.350 -2.622 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.886 -11.894 -1.103 1.00 0.00 C ATOM 0 H LEU A 35 9.664 -13.873 1.193 1.00 0.00 H new ATOM 0 HA LEU A 35 7.015 -13.529 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.226 -14.412 -0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.591 -14.520 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 35 8.934 -12.005 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.847 -11.291 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.830 -12.760 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.182 -12.878 -3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.939 -10.841 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.198 -12.411 -1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.528 -11.982 -0.077 1.00 0.00 H new ATOM 506 N LEU A 36 7.717 -16.733 0.461 1.00 0.00 N ATOM 507 CA LEU A 36 7.130 -18.069 0.449 1.00 0.00 C ATOM 508 C LEU A 36 6.300 -18.310 1.706 1.00 0.00 C ATOM 509 O LEU A 36 5.083 -18.484 1.636 1.00 0.00 O ATOM 510 CB LEU A 36 8.227 -19.128 0.337 1.00 0.00 C ATOM 511 CG LEU A 36 7.755 -20.583 0.309 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.612 -20.754 -0.678 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.909 -21.511 -0.041 1.00 0.00 C ATOM 0 H LEU A 36 8.733 -16.718 0.376 1.00 0.00 H new ATOM 0 HA LEU A 36 6.473 -18.143 -0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.799 -18.935 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.910 -19.005 1.177 1.00 0.00 H new ATOM 0 HG LEU A 36 7.392 -20.847 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.289 -21.795 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.778 -20.117 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.948 -20.472 -1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.555 -22.542 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.303 -21.248 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.697 -21.409 0.705 1.00 0.00 H new ATOM 525 N LYS A 37 6.966 -18.318 2.856 1.00 0.00 N ATOM 526 CA LYS A 37 6.292 -18.534 4.130 1.00 0.00 C ATOM 527 C LYS A 37 5.042 -17.666 4.238 1.00 0.00 C ATOM 528 O LYS A 37 3.965 -18.153 4.582 1.00 0.00 O ATOM 529 CB LYS A 37 7.240 -18.228 5.291 1.00 0.00 C ATOM 530 CG LYS A 37 7.962 -19.453 5.826 1.00 0.00 C ATOM 531 CD LYS A 37 7.223 -20.066 7.003 1.00 0.00 C ATOM 532 CE LYS A 37 6.211 -21.105 6.546 1.00 0.00 C ATOM 533 NZ LYS A 37 6.873 -22.310 5.973 1.00 0.00 N ATOM 0 H LYS A 37 7.973 -18.177 2.931 1.00 0.00 H new ATOM 0 HA LYS A 37 5.992 -19.581 4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.978 -17.496 4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.673 -17.768 6.101 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.061 -20.193 5.032 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.971 -19.177 6.133 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.939 -20.528 7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.713 -19.282 7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.587 -21.400 7.390 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.550 -20.664 5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.209 -23.111 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.159 -22.115 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.713 -22.546 6.538 1.00 0.00 H new ATOM 547 N ILE A 38 5.193 -16.380 3.942 1.00 0.00 N ATOM 548 CA ILE A 38 4.076 -15.446 4.003 1.00 0.00 C ATOM 549 C ILE A 38 2.838 -16.024 3.327 1.00 0.00 C ATOM 550 O ILE A 38 1.748 -16.024 3.900 1.00 0.00 O ATOM 551 CB ILE A 38 4.429 -14.102 3.340 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.606 -13.444 4.063 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.219 -13.178 3.338 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.300 -12.379 3.243 1.00 0.00 C ATOM 0 H ILE A 38 6.078 -15.961 3.657 1.00 0.00 H new ATOM 0 HA ILE A 38 3.864 -15.276 5.059 1.00 0.00 H new ATOM 0 HB ILE A 38 4.721 -14.290 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.249 -13.000 4.992 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.330 -14.212 4.334 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.484 -12.232 2.866 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.406 -13.645 2.783 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.900 -12.995 4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.124 -11.956 3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.688 -12.821 2.325 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.589 -11.591 2.994 1.00 0.00 H new ATOM 566 N SER A 39 3.014 -16.519 2.106 1.00 0.00 N ATOM 567 CA SER A 39 1.910 -17.100 1.351 1.00 0.00 C ATOM 568 C SER A 39 1.551 -18.482 1.888 1.00 0.00 C ATOM 569 O SER A 39 0.459 -18.993 1.637 1.00 0.00 O ATOM 570 CB SER A 39 2.274 -17.196 -0.132 1.00 0.00 C ATOM 571 OG SER A 39 2.944 -18.412 -0.415 1.00 0.00 O ATOM 0 H SER A 39 3.910 -16.529 1.619 1.00 0.00 H new ATOM 0 HA SER A 39 1.043 -16.449 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.370 -17.126 -0.737 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.909 -16.354 -0.409 1.00 0.00 H new ATOM 0 HG SER A 39 3.683 -18.533 0.217 1.00 0.00 H new ATOM 577 N ILE A 40 2.477 -19.080 2.629 1.00 0.00 N ATOM 578 CA ILE A 40 2.259 -20.402 3.204 1.00 0.00 C ATOM 579 C ILE A 40 1.353 -20.326 4.428 1.00 0.00 C ATOM 580 O ILE A 40 0.308 -20.974 4.481 1.00 0.00 O ATOM 581 CB ILE A 40 3.588 -21.069 3.603 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.346 -21.533 2.357 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.333 -22.240 4.541 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.681 -22.172 2.665 1.00 0.00 C ATOM 0 H ILE A 40 3.386 -18.670 2.846 1.00 0.00 H new ATOM 0 HA ILE A 40 1.777 -21.005 2.435 1.00 0.00 H new ATOM 0 HB ILE A 40 4.202 -20.336 4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.729 -22.246 1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.505 -20.679 1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.282 -22.701 4.814 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.831 -21.883 5.440 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.703 -22.976 4.041 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.162 -22.476 1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.317 -21.455 3.184 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.529 -23.046 3.298 1.00 0.00 H new ATOM 596 N ALA A 41 1.761 -19.530 5.411 1.00 0.00 N ATOM 597 CA ALA A 41 0.984 -19.366 6.634 1.00 0.00 C ATOM 598 C ALA A 41 -0.492 -19.146 6.321 1.00 0.00 C ATOM 599 O ALA A 41 -1.368 -19.654 7.021 1.00 0.00 O ATOM 600 CB ALA A 41 1.531 -18.208 7.455 1.00 0.00 C ATOM 0 H ALA A 41 2.625 -18.989 5.384 1.00 0.00 H new ATOM 0 HA ALA A 41 1.071 -20.283 7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.942 -18.097 8.365 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.570 -18.407 7.718 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.474 -17.289 6.871 1.00 0.00 H new ATOM 606 N VAL A 42 -0.761 -18.384 5.266 1.00 0.00 N ATOM 607 CA VAL A 42 -2.132 -18.096 4.860 1.00 0.00 C ATOM 608 C VAL A 42 -2.664 -19.171 3.919 1.00 0.00 C ATOM 609 O VAL A 42 -3.860 -19.456 3.899 1.00 0.00 O ATOM 610 CB VAL A 42 -2.236 -16.724 4.167 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.081 -15.601 5.181 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.196 -16.605 3.064 1.00 0.00 C ATOM 0 H VAL A 42 -0.048 -17.955 4.677 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.735 -18.082 5.768 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.224 -16.638 3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.157 -14.639 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.867 -15.678 5.932 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.108 -15.680 5.665 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.284 -15.630 2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.199 -16.711 3.491 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.359 -17.389 2.324 1.00 0.00 H new ATOM 622 N GLY A 43 -1.765 -19.764 3.139 1.00 0.00 N ATOM 623 CA GLY A 43 -2.163 -20.802 2.206 1.00 0.00 C ATOM 624 C GLY A 43 -2.239 -20.298 0.778 1.00 0.00 C ATOM 625 O GLY A 43 -2.481 -21.073 -0.149 1.00 0.00 O ATOM 0 H GLY A 43 -0.769 -19.544 3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.453 -21.627 2.260 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.135 -21.198 2.501 1.00 0.00 H new ATOM 629 N LEU A 44 -2.036 -18.998 0.599 1.00 0.00 N ATOM 630 CA LEU A 44 -2.084 -18.391 -0.727 1.00 0.00 C ATOM 631 C LEU A 44 -0.825 -18.720 -1.523 1.00 0.00 C ATOM 632 O LEU A 44 0.231 -19.017 -0.965 1.00 0.00 O ATOM 633 CB LEU A 44 -2.246 -16.875 -0.610 1.00 0.00 C ATOM 634 CG LEU A 44 -3.637 -16.377 -0.216 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.554 -14.985 0.392 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.566 -16.379 -1.421 1.00 0.00 C ATOM 0 H LEU A 44 -1.836 -18.343 1.355 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.944 -18.802 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.529 -16.509 0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.979 -16.426 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.045 -17.055 0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.554 -14.647 0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.924 -15.013 1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.125 -14.295 -0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.551 -16.022 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.162 -15.724 -2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.651 -17.393 -1.813 1.00 0.00 H new ATOM 648 N PRO A 45 -0.938 -18.664 -2.858 1.00 0.00 N ATOM 649 CA PRO A 45 0.182 -18.949 -3.759 1.00 0.00 C ATOM 650 C PRO A 45 1.259 -17.870 -3.707 1.00 0.00 C ATOM 651 O PRO A 45 0.979 -16.692 -3.925 1.00 0.00 O ATOM 652 CB PRO A 45 -0.474 -18.983 -5.142 1.00 0.00 C ATOM 653 CG PRO A 45 -1.689 -18.132 -5.005 1.00 0.00 C ATOM 654 CD PRO A 45 -2.167 -18.317 -3.591 1.00 0.00 C ATOM 0 HA PRO A 45 0.694 -19.874 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.197 -18.595 -5.908 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.734 -20.001 -5.432 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.457 -17.086 -5.205 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.457 -18.430 -5.719 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.625 -17.409 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.914 -19.107 -3.520 1.00 0.00 H new ATOM 662 N GLN A 46 2.489 -18.282 -3.417 1.00 0.00 N ATOM 663 CA GLN A 46 3.606 -17.349 -3.336 1.00 0.00 C ATOM 664 C GLN A 46 3.579 -16.364 -4.500 1.00 0.00 C ATOM 665 O GLN A 46 3.897 -15.187 -4.336 1.00 0.00 O ATOM 666 CB GLN A 46 4.934 -18.109 -3.327 1.00 0.00 C ATOM 667 CG GLN A 46 6.120 -17.257 -2.907 1.00 0.00 C ATOM 668 CD GLN A 46 7.430 -18.018 -2.952 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.479 -19.169 -3.389 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.503 -17.379 -2.500 1.00 0.00 N ATOM 0 H GLN A 46 2.737 -19.254 -3.234 1.00 0.00 H new ATOM 0 HA GLN A 46 3.510 -16.788 -2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.851 -18.960 -2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.120 -18.510 -4.323 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.187 -16.387 -3.560 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.955 -16.885 -1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.418 -16.426 -2.147 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.412 -17.841 -2.506 1.00 0.00 H new ATOM 679 N GLU A 47 3.197 -16.855 -5.675 1.00 0.00 N ATOM 680 CA GLU A 47 3.130 -16.017 -6.867 1.00 0.00 C ATOM 681 C GLU A 47 2.245 -14.798 -6.625 1.00 0.00 C ATOM 682 O GLU A 47 2.594 -13.679 -7.002 1.00 0.00 O ATOM 683 CB GLU A 47 2.596 -16.822 -8.054 1.00 0.00 C ATOM 684 CG GLU A 47 3.519 -17.946 -8.492 1.00 0.00 C ATOM 685 CD GLU A 47 4.971 -17.513 -8.567 1.00 0.00 C ATOM 686 OE1 GLU A 47 5.254 -16.497 -9.236 1.00 0.00 O ATOM 687 OE2 GLU A 47 5.824 -18.191 -7.956 1.00 0.00 O ATOM 0 H GLU A 47 2.930 -17.828 -5.827 1.00 0.00 H new ATOM 0 HA GLU A 47 4.139 -15.673 -7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.626 -17.242 -7.790 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.433 -16.148 -8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.428 -18.779 -7.795 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.202 -18.312 -9.469 1.00 0.00 H new ATOM 694 N PHE A 48 1.097 -15.023 -5.995 1.00 0.00 N ATOM 695 CA PHE A 48 0.160 -13.944 -5.704 1.00 0.00 C ATOM 696 C PHE A 48 0.739 -12.985 -4.668 1.00 0.00 C ATOM 697 O PHE A 48 0.822 -11.779 -4.900 1.00 0.00 O ATOM 698 CB PHE A 48 -1.168 -14.515 -5.201 1.00 0.00 C ATOM 699 CG PHE A 48 -2.173 -13.461 -4.834 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.066 -12.769 -3.638 1.00 0.00 C ATOM 701 CD2 PHE A 48 -3.225 -13.162 -5.685 1.00 0.00 C ATOM 702 CE1 PHE A 48 -2.989 -11.798 -3.298 1.00 0.00 C ATOM 703 CE2 PHE A 48 -4.151 -12.192 -5.350 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.033 -11.510 -4.155 1.00 0.00 C ATOM 0 H PHE A 48 0.793 -15.943 -5.676 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.016 -13.391 -6.627 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.593 -15.158 -5.972 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.978 -15.143 -4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.252 -12.991 -2.964 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.322 -13.693 -6.620 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.894 -11.265 -2.363 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.966 -11.968 -6.022 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.756 -10.752 -3.891 1.00 0.00 H new ATOM 714 N VAL A 49 1.139 -13.530 -3.524 1.00 0.00 N ATOM 715 CA VAL A 49 1.711 -12.724 -2.452 1.00 0.00 C ATOM 716 C VAL A 49 2.798 -11.797 -2.982 1.00 0.00 C ATOM 717 O VAL A 49 2.893 -10.638 -2.578 1.00 0.00 O ATOM 718 CB VAL A 49 2.304 -13.610 -1.339 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.228 -12.797 -0.446 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.194 -14.256 -0.525 1.00 0.00 C ATOM 0 H VAL A 49 1.078 -14.527 -3.315 1.00 0.00 H new ATOM 0 HA VAL A 49 0.899 -12.127 -2.037 1.00 0.00 H new ATOM 0 HB VAL A 49 2.891 -14.403 -1.803 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.637 -13.439 0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.042 -12.387 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.667 -11.982 0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.631 -14.878 0.256 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.578 -13.480 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.576 -14.873 -1.177 1.00 0.00 H new ATOM 730 N LYS A 50 3.618 -12.314 -3.890 1.00 0.00 N ATOM 731 CA LYS A 50 4.699 -11.533 -4.479 1.00 0.00 C ATOM 732 C LYS A 50 4.178 -10.208 -5.026 1.00 0.00 C ATOM 733 O LYS A 50 4.602 -9.137 -4.591 1.00 0.00 O ATOM 734 CB LYS A 50 5.379 -12.326 -5.597 1.00 0.00 C ATOM 735 CG LYS A 50 6.367 -11.507 -6.411 1.00 0.00 C ATOM 736 CD LYS A 50 7.736 -11.470 -5.752 1.00 0.00 C ATOM 737 CE LYS A 50 8.675 -10.515 -6.473 1.00 0.00 C ATOM 738 NZ LYS A 50 9.135 -11.069 -7.777 1.00 0.00 N ATOM 0 H LYS A 50 3.554 -13.272 -4.235 1.00 0.00 H new ATOM 0 HA LYS A 50 5.428 -11.322 -3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.899 -13.179 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.615 -12.726 -6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.455 -11.931 -7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.990 -10.491 -6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.632 -11.163 -4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.166 -12.471 -5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.168 -9.565 -6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.539 -10.309 -5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.773 -10.389 -8.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.641 -11.963 -7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.313 -11.242 -8.390 1.00 0.00 H new ATOM 752 N GLU A 51 3.255 -10.288 -5.980 1.00 0.00 N ATOM 753 CA GLU A 51 2.677 -9.094 -6.584 1.00 0.00 C ATOM 754 C GLU A 51 2.155 -8.141 -5.513 1.00 0.00 C ATOM 755 O GLU A 51 2.492 -6.957 -5.503 1.00 0.00 O ATOM 756 CB GLU A 51 1.543 -9.477 -7.538 1.00 0.00 C ATOM 757 CG GLU A 51 2.023 -10.133 -8.821 1.00 0.00 C ATOM 758 CD GLU A 51 0.882 -10.517 -9.743 1.00 0.00 C ATOM 759 OE1 GLU A 51 -0.139 -9.797 -9.756 1.00 0.00 O ATOM 760 OE2 GLU A 51 1.010 -11.537 -10.452 1.00 0.00 O ATOM 0 H GLU A 51 2.892 -11.166 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 51 3.460 -8.586 -7.147 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.862 -10.156 -7.025 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.973 -8.583 -7.788 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.694 -9.451 -9.344 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.601 -11.023 -8.575 1.00 0.00 H new ATOM 767 N TRP A 52 1.330 -8.665 -4.614 1.00 0.00 N ATOM 768 CA TRP A 52 0.760 -7.861 -3.539 1.00 0.00 C ATOM 769 C TRP A 52 1.818 -6.957 -2.916 1.00 0.00 C ATOM 770 O TRP A 52 1.552 -5.796 -2.605 1.00 0.00 O ATOM 771 CB TRP A 52 0.148 -8.765 -2.467 1.00 0.00 C ATOM 772 CG TRP A 52 -0.501 -8.006 -1.350 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.693 -7.341 -1.394 1.00 0.00 C ATOM 774 CD2 TRP A 52 0.008 -7.833 -0.023 1.00 0.00 C ATOM 775 NE1 TRP A 52 -1.955 -6.765 -0.174 1.00 0.00 N ATOM 776 CE2 TRP A 52 -0.927 -7.053 0.684 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.163 -8.263 0.638 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.742 -6.694 2.017 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.345 -7.905 1.960 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.397 -7.128 2.639 1.00 0.00 C ATOM 0 H TRP A 52 1.041 -9.643 -4.608 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.023 -7.233 -3.964 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.592 -9.418 -2.931 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.927 -9.407 -2.056 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.335 -7.277 -2.260 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.781 -6.213 0.055 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.899 -8.864 0.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.472 -6.094 2.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.234 -8.230 2.480 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.569 -6.867 3.673 1.00 0.00 H new ATOM 791 N PHE A 53 3.019 -7.497 -2.735 1.00 0.00 N ATOM 792 CA PHE A 53 4.117 -6.739 -2.148 1.00 0.00 C ATOM 793 C PHE A 53 4.680 -5.734 -3.148 1.00 0.00 C ATOM 794 O PHE A 53 4.803 -4.547 -2.848 1.00 0.00 O ATOM 795 CB PHE A 53 5.225 -7.685 -1.680 1.00 0.00 C ATOM 796 CG PHE A 53 5.059 -8.147 -0.260 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.600 -7.418 0.787 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.363 -9.309 0.027 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.449 -7.840 2.095 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.208 -9.736 1.333 1.00 0.00 C ATOM 801 CZ PHE A 53 4.753 -9.001 2.368 1.00 0.00 C ATOM 0 H PHE A 53 3.256 -8.457 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 53 3.729 -6.192 -1.289 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.250 -8.555 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.187 -7.183 -1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.146 -6.510 0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.936 -9.888 -0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.875 -7.262 2.902 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.661 -10.643 1.544 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.635 -9.334 3.389 1.00 0.00 H new