USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 8:sc= 0.196 USER MOD Single : A 63 TYR OH : rot 77:sc= 1.19 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.00263 USER MOD Single : A 68 THR OG1 : rot 109:sc= 0.207! USER MOD Single : A 70 GLN : amide:sc= -3.55! C(o=-3.5!,f=-10!) USER MOD Single : A 73 SER OG : rot 63:sc= 1.01 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -1.546 8.902 -1.667 1.00 0.00 N ATOM 242 CA ALA A 59 -0.538 9.930 -1.281 1.00 0.00 C ATOM 243 C ALA A 59 0.163 9.509 0.013 1.00 0.00 C ATOM 244 O ALA A 59 0.431 10.318 0.879 1.00 0.00 O ATOM 245 CB ALA A 59 -1.340 11.214 -1.072 1.00 0.00 C ATOM 0 HA ALA A 59 0.238 10.060 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.666 12.021 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -1.850 11.479 -1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.077 11.059 -0.284 1.00 0.00 H new ATOM 251 N MET A 60 0.454 8.243 0.147 1.00 0.00 N ATOM 252 CA MET A 60 1.131 7.749 1.381 1.00 0.00 C ATOM 253 C MET A 60 2.235 8.714 1.819 1.00 0.00 C ATOM 254 O MET A 60 3.353 8.645 1.350 1.00 0.00 O ATOM 255 CB MET A 60 1.733 6.400 0.989 1.00 0.00 C ATOM 256 CG MET A 60 2.634 5.900 2.121 1.00 0.00 C ATOM 257 SD MET A 60 1.706 5.906 3.676 1.00 0.00 S ATOM 258 CE MET A 60 2.025 4.188 4.142 1.00 0.00 C ATOM 0 H MET A 60 0.251 7.526 -0.549 1.00 0.00 H new ATOM 0 HA MET A 60 0.437 7.666 2.218 1.00 0.00 H new ATOM 0 HB2 MET A 60 0.940 5.678 0.794 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.308 6.499 0.068 1.00 0.00 H new ATOM 0 HG2 MET A 60 2.989 4.893 1.900 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.515 6.536 2.208 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.535 3.971 5.091 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.634 3.523 3.372 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.099 4.032 4.244 1.00 0.00 H new ATOM 268 N SER A 61 1.937 9.608 2.720 1.00 0.00 N ATOM 269 CA SER A 61 2.978 10.566 3.188 1.00 0.00 C ATOM 270 C SER A 61 3.631 11.264 1.989 1.00 0.00 C ATOM 271 O SER A 61 3.157 12.280 1.522 1.00 0.00 O ATOM 272 CB SER A 61 3.998 9.702 3.931 1.00 0.00 C ATOM 273 OG SER A 61 3.645 9.638 5.307 1.00 0.00 O ATOM 0 H SER A 61 1.020 9.717 3.152 1.00 0.00 H new ATOM 0 HA SER A 61 2.567 11.350 3.824 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.023 8.700 3.503 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.998 10.122 3.819 1.00 0.00 H new ATOM 0 HG SER A 61 4.296 9.084 5.786 1.00 0.00 H new ATOM 279 N THR A 62 4.712 10.728 1.482 1.00 0.00 N ATOM 280 CA THR A 62 5.385 11.366 0.312 1.00 0.00 C ATOM 281 C THR A 62 6.020 10.298 -0.586 1.00 0.00 C ATOM 282 O THR A 62 7.194 10.007 -0.480 1.00 0.00 O ATOM 283 CB THR A 62 6.468 12.264 0.917 1.00 0.00 C ATOM 284 OG1 THR A 62 5.864 13.425 1.472 1.00 0.00 O ATOM 285 CG2 THR A 62 7.463 12.673 -0.171 1.00 0.00 C ATOM 0 H THR A 62 5.157 9.877 1.827 1.00 0.00 H new ATOM 0 HA THR A 62 4.685 11.927 -0.307 1.00 0.00 H new ATOM 0 HB THR A 62 6.995 11.719 1.700 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.889 13.328 1.452 1.00 0.00 H new ATOM 0 HG21 THR A 62 8.233 13.312 0.262 1.00 0.00 H new ATOM 0 HG22 THR A 62 7.927 11.782 -0.594 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.939 13.217 -0.957 1.00 0.00 H new ATOM 293 N TYR A 63 5.258 9.716 -1.473 1.00 0.00 N ATOM 294 CA TYR A 63 5.832 8.673 -2.371 1.00 0.00 C ATOM 295 C TYR A 63 5.208 8.764 -3.767 1.00 0.00 C ATOM 296 O TYR A 63 4.076 8.375 -3.978 1.00 0.00 O ATOM 297 CB TYR A 63 5.477 7.339 -1.716 1.00 0.00 C ATOM 298 CG TYR A 63 5.899 6.210 -2.628 1.00 0.00 C ATOM 299 CD1 TYR A 63 5.056 5.796 -3.667 1.00 0.00 C ATOM 300 CD2 TYR A 63 7.136 5.580 -2.441 1.00 0.00 C ATOM 301 CE1 TYR A 63 5.446 4.755 -4.513 1.00 0.00 C ATOM 302 CE2 TYR A 63 7.526 4.539 -3.287 1.00 0.00 C ATOM 303 CZ TYR A 63 6.680 4.125 -4.324 1.00 0.00 C ATOM 304 OH TYR A 63 7.065 3.096 -5.160 1.00 0.00 O ATOM 0 H TYR A 63 4.268 9.916 -1.614 1.00 0.00 H new ATOM 0 HA TYR A 63 6.908 8.793 -2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.977 7.249 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.405 7.287 -1.526 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.103 6.282 -3.814 1.00 0.00 H new ATOM 0 HD2 TYR A 63 7.789 5.899 -1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 63 4.794 4.437 -5.313 1.00 0.00 H new ATOM 0 HE2 TYR A 63 8.480 4.053 -3.142 1.00 0.00 H new ATOM 0 HH TYR A 63 7.369 3.466 -6.015 1.00 0.00 H new ATOM 314 N THR A 64 5.941 9.267 -4.722 1.00 0.00 N ATOM 315 CA THR A 64 5.395 9.374 -6.108 1.00 0.00 C ATOM 316 C THR A 64 5.820 8.154 -6.929 1.00 0.00 C ATOM 317 O THR A 64 4.999 7.404 -7.417 1.00 0.00 O ATOM 318 CB THR A 64 6.015 10.648 -6.686 1.00 0.00 C ATOM 319 OG1 THR A 64 6.278 11.562 -5.632 1.00 0.00 O ATOM 320 CG2 THR A 64 5.049 11.286 -7.690 1.00 0.00 C ATOM 0 H THR A 64 6.895 9.609 -4.604 1.00 0.00 H new ATOM 0 HA THR A 64 4.306 9.412 -6.122 1.00 0.00 H new ATOM 0 HB THR A 64 6.946 10.399 -7.195 1.00 0.00 H new ATOM 0 HG1 THR A 64 6.677 12.379 -5.999 1.00 0.00 H new ATOM 0 HG21 THR A 64 5.495 12.193 -8.099 1.00 0.00 H new ATOM 0 HG22 THR A 64 4.849 10.584 -8.499 1.00 0.00 H new ATOM 0 HG23 THR A 64 4.115 11.536 -7.187 1.00 0.00 H new ATOM 328 N GLY A 65 7.100 7.953 -7.087 1.00 0.00 N ATOM 329 CA GLY A 65 7.581 6.786 -7.877 1.00 0.00 C ATOM 330 C GLY A 65 8.484 5.915 -7.005 1.00 0.00 C ATOM 331 O GLY A 65 8.162 4.784 -6.697 1.00 0.00 O ATOM 0 H GLY A 65 7.834 8.548 -6.702 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.733 6.203 -8.237 1.00 0.00 H new ATOM 0 HA3 GLY A 65 8.128 7.129 -8.756 1.00 0.00 H new ATOM 335 N ILE A 66 9.615 6.429 -6.607 1.00 0.00 N ATOM 336 CA ILE A 66 10.534 5.621 -5.759 1.00 0.00 C ATOM 337 C ILE A 66 11.466 6.525 -4.947 1.00 0.00 C ATOM 338 O ILE A 66 12.581 6.800 -5.340 1.00 0.00 O ATOM 339 CB ILE A 66 11.335 4.771 -6.745 1.00 0.00 C ATOM 340 CG1 ILE A 66 10.414 3.705 -7.350 1.00 0.00 C ATOM 341 CG2 ILE A 66 12.498 4.091 -6.016 1.00 0.00 C ATOM 342 CD1 ILE A 66 11.252 2.655 -8.084 1.00 0.00 C ATOM 0 H ILE A 66 9.941 7.369 -6.831 1.00 0.00 H new ATOM 0 HA ILE A 66 9.990 5.012 -5.037 1.00 0.00 H new ATOM 0 HB ILE A 66 11.733 5.406 -7.536 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.826 3.231 -6.564 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.709 4.169 -8.040 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.066 3.486 -6.722 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.149 4.850 -5.582 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.107 3.452 -5.224 1.00 0.00 H new ATOM 0 HD11 ILE A 66 10.594 1.899 -8.513 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.820 3.135 -8.881 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.939 2.182 -7.382 1.00 0.00 H new ATOM 354 N PHE A 67 11.023 6.968 -3.805 1.00 0.00 N ATOM 355 CA PHE A 67 11.889 7.825 -2.951 1.00 0.00 C ATOM 356 C PHE A 67 12.265 7.030 -1.697 1.00 0.00 C ATOM 357 O PHE A 67 11.409 6.518 -1.004 1.00 0.00 O ATOM 358 CB PHE A 67 11.044 9.080 -2.639 1.00 0.00 C ATOM 359 CG PHE A 67 10.270 8.931 -1.339 1.00 0.00 C ATOM 360 CD1 PHE A 67 9.280 7.950 -1.217 1.00 0.00 C ATOM 361 CD2 PHE A 67 10.547 9.785 -0.263 1.00 0.00 C ATOM 362 CE1 PHE A 67 8.568 7.820 -0.017 1.00 0.00 C ATOM 363 CE2 PHE A 67 9.835 9.654 0.936 1.00 0.00 C ATOM 364 CZ PHE A 67 8.845 8.672 1.058 1.00 0.00 C ATOM 0 H PHE A 67 10.097 6.773 -3.425 1.00 0.00 H new ATOM 0 HA PHE A 67 12.824 8.124 -3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 67 11.696 9.951 -2.576 1.00 0.00 H new ATOM 0 HB3 PHE A 67 10.348 9.262 -3.458 1.00 0.00 H new ATOM 0 HD1 PHE A 67 9.065 7.293 -2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 67 11.309 10.544 -0.358 1.00 0.00 H new ATOM 0 HE1 PHE A 67 7.805 7.062 0.078 1.00 0.00 H new ATOM 0 HE2 PHE A 67 10.050 10.311 1.766 1.00 0.00 H new ATOM 0 HZ PHE A 67 8.295 8.572 1.982 1.00 0.00 H new ATOM 374 N THR A 68 13.527 6.887 -1.411 1.00 0.00 N ATOM 375 CA THR A 68 13.909 6.085 -0.218 1.00 0.00 C ATOM 376 C THR A 68 13.455 4.640 -0.449 1.00 0.00 C ATOM 377 O THR A 68 12.527 4.155 0.169 1.00 0.00 O ATOM 378 CB THR A 68 13.153 6.725 0.950 1.00 0.00 C ATOM 379 OG1 THR A 68 12.883 8.087 0.642 1.00 0.00 O ATOM 380 CG2 THR A 68 14.003 6.647 2.218 1.00 0.00 C ATOM 0 H THR A 68 14.301 7.284 -1.943 1.00 0.00 H new ATOM 0 HA THR A 68 14.981 6.071 -0.023 1.00 0.00 H new ATOM 0 HB THR A 68 12.216 6.192 1.113 1.00 0.00 H new ATOM 0 HG1 THR A 68 11.925 8.200 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 68 13.462 7.103 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 68 14.213 5.603 2.452 1.00 0.00 H new ATOM 0 HG23 THR A 68 14.941 7.179 2.060 1.00 0.00 H new ATOM 388 N ASP A 69 14.100 3.967 -1.367 1.00 0.00 N ATOM 389 CA ASP A 69 13.732 2.555 -1.703 1.00 0.00 C ATOM 390 C ASP A 69 13.275 1.773 -0.468 1.00 0.00 C ATOM 391 O ASP A 69 12.506 0.838 -0.571 1.00 0.00 O ATOM 392 CB ASP A 69 15.016 1.939 -2.262 1.00 0.00 C ATOM 393 CG ASP A 69 15.107 2.208 -3.764 1.00 0.00 C ATOM 394 OD1 ASP A 69 14.066 2.308 -4.392 1.00 0.00 O ATOM 395 OD2 ASP A 69 16.217 2.311 -4.262 1.00 0.00 O ATOM 0 H ASP A 69 14.880 4.341 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 69 12.900 2.524 -2.407 1.00 0.00 H new ATOM 0 HB2 ASP A 69 15.884 2.361 -1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 69 15.027 0.865 -2.074 1.00 0.00 H new ATOM 400 N GLN A 70 13.751 2.126 0.692 1.00 0.00 N ATOM 401 CA GLN A 70 13.349 1.375 1.916 1.00 0.00 C ATOM 402 C GLN A 70 11.832 1.127 1.944 1.00 0.00 C ATOM 403 O GLN A 70 11.379 0.108 2.428 1.00 0.00 O ATOM 404 CB GLN A 70 13.783 2.262 3.097 1.00 0.00 C ATOM 405 CG GLN A 70 15.306 2.148 3.414 1.00 0.00 C ATOM 406 CD GLN A 70 16.038 1.142 2.504 1.00 0.00 C ATOM 407 OE1 GLN A 70 15.914 1.197 1.296 1.00 0.00 O ATOM 408 NE2 GLN A 70 16.800 0.227 3.040 1.00 0.00 N ATOM 0 H GLN A 70 14.399 2.899 0.847 1.00 0.00 H new ATOM 0 HA GLN A 70 13.815 0.391 1.954 1.00 0.00 H new ATOM 0 HB2 GLN A 70 13.540 3.301 2.873 1.00 0.00 H new ATOM 0 HB3 GLN A 70 13.211 1.985 3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 70 15.768 3.129 3.307 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.433 1.848 4.454 1.00 0.00 H new ATOM 0 HE21 GLN A 70 16.905 0.180 4.054 1.00 0.00 H new ATOM 0 HE22 GLN A 70 17.291 -0.441 2.445 1.00 0.00 H new ATOM 417 N VAL A 71 11.037 2.036 1.438 1.00 0.00 N ATOM 418 CA VAL A 71 9.556 1.813 1.461 1.00 0.00 C ATOM 419 C VAL A 71 9.090 1.093 0.188 1.00 0.00 C ATOM 420 O VAL A 71 7.911 1.015 -0.096 1.00 0.00 O ATOM 421 CB VAL A 71 8.928 3.209 1.561 1.00 0.00 C ATOM 422 CG1 VAL A 71 7.424 3.123 1.280 1.00 0.00 C ATOM 423 CG2 VAL A 71 9.133 3.755 2.974 1.00 0.00 C ATOM 0 H VAL A 71 11.342 2.912 1.015 1.00 0.00 H new ATOM 0 HA VAL A 71 9.260 1.180 2.298 1.00 0.00 H new ATOM 0 HB VAL A 71 9.401 3.866 0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 71 6.983 4.117 1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 71 7.263 2.727 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 71 6.955 2.464 2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 71 8.688 4.747 3.049 1.00 0.00 H new ATOM 0 HG22 VAL A 71 8.658 3.089 3.694 1.00 0.00 H new ATOM 0 HG23 VAL A 71 10.200 3.819 3.188 1.00 0.00 H new ATOM 433 N LEU A 72 9.993 0.547 -0.578 1.00 0.00 N ATOM 434 CA LEU A 72 9.561 -0.175 -1.811 1.00 0.00 C ATOM 435 C LEU A 72 9.776 -1.680 -1.639 1.00 0.00 C ATOM 436 O LEU A 72 10.168 -2.375 -2.557 1.00 0.00 O ATOM 437 CB LEU A 72 10.422 0.384 -2.951 1.00 0.00 C ATOM 438 CG LEU A 72 9.918 -0.151 -4.305 1.00 0.00 C ATOM 439 CD1 LEU A 72 8.384 -0.153 -4.342 1.00 0.00 C ATOM 440 CD2 LEU A 72 10.440 0.746 -5.432 1.00 0.00 C ATOM 0 H LEU A 72 10.999 0.567 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 72 8.501 -0.030 -2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 72 10.385 1.473 -2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 72 11.464 0.100 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 72 10.281 -1.170 -4.435 1.00 0.00 H new ATOM 0 HD11 LEU A 72 8.044 -0.534 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.002 -0.790 -3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 72 8.015 0.863 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 72 10.085 0.369 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 72 10.077 1.763 -5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 72 11.530 0.744 -5.423 1.00 0.00 H new ATOM 452 N SER A 73 9.509 -2.184 -0.465 1.00 0.00 N ATOM 453 CA SER A 73 9.679 -3.643 -0.211 1.00 0.00 C ATOM 454 C SER A 73 8.709 -4.090 0.887 1.00 0.00 C ATOM 455 O SER A 73 8.998 -4.975 1.666 1.00 0.00 O ATOM 456 CB SER A 73 11.131 -3.804 0.245 1.00 0.00 C ATOM 457 OG SER A 73 11.165 -4.060 1.643 1.00 0.00 O ATOM 0 H SER A 73 9.178 -1.644 0.334 1.00 0.00 H new ATOM 0 HA SER A 73 9.469 -4.250 -1.092 1.00 0.00 H new ATOM 0 HB2 SER A 73 11.604 -4.623 -0.297 1.00 0.00 H new ATOM 0 HB3 SER A 73 11.697 -2.901 0.016 1.00 0.00 H new ATOM 0 HG SER A 73 10.716 -4.910 1.831 1.00 0.00 H new ATOM 463 N VAL A 74 7.558 -3.473 0.952 1.00 0.00 N ATOM 464 CA VAL A 74 6.558 -3.842 1.997 1.00 0.00 C ATOM 465 C VAL A 74 5.327 -4.492 1.353 1.00 0.00 C ATOM 466 O VAL A 74 4.783 -5.453 1.861 1.00 0.00 O ATOM 467 CB VAL A 74 6.184 -2.515 2.660 1.00 0.00 C ATOM 468 CG1 VAL A 74 4.911 -2.692 3.488 1.00 0.00 C ATOM 469 CG2 VAL A 74 7.324 -2.065 3.574 1.00 0.00 C ATOM 0 H VAL A 74 7.266 -2.725 0.322 1.00 0.00 H new ATOM 0 HA VAL A 74 6.952 -4.563 2.714 1.00 0.00 H new ATOM 0 HB VAL A 74 6.012 -1.763 1.890 1.00 0.00 H new ATOM 0 HG11 VAL A 74 4.648 -1.744 3.958 1.00 0.00 H new ATOM 0 HG12 VAL A 74 4.096 -3.013 2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 74 5.080 -3.445 4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 74 7.059 -1.119 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 74 7.494 -2.820 4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 74 8.232 -1.934 2.986 1.00 0.00 H new ATOM 479 N LEU A 75 4.886 -3.977 0.237 1.00 0.00 N ATOM 480 CA LEU A 75 3.693 -4.567 -0.436 1.00 0.00 C ATOM 481 C LEU A 75 4.121 -5.725 -1.342 1.00 0.00 C ATOM 482 O LEU A 75 3.688 -5.835 -2.471 1.00 0.00 O ATOM 483 CB LEU A 75 3.106 -3.426 -1.267 1.00 0.00 C ATOM 484 CG LEU A 75 1.579 -3.526 -1.262 1.00 0.00 C ATOM 485 CD1 LEU A 75 1.158 -4.956 -1.605 1.00 0.00 C ATOM 486 CD2 LEU A 75 1.051 -3.161 0.127 1.00 0.00 C ATOM 0 H LEU A 75 5.300 -3.174 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 75 2.970 -4.968 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.420 -2.465 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.481 -3.476 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 75 1.168 -2.839 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.070 -5.026 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.535 -5.219 -2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 75 1.568 -5.643 -0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.037 -3.232 0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.463 -3.849 0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.350 -2.142 0.374 1.00 0.00 H new ATOM 498 N LYS A 76 4.970 -6.584 -0.854 1.00 0.00 N ATOM 499 CA LYS A 76 5.431 -7.733 -1.685 1.00 0.00 C ATOM 500 C LYS A 76 5.050 -9.056 -1.018 1.00 0.00 C ATOM 501 O LYS A 76 5.450 -10.119 -1.450 1.00 0.00 O ATOM 502 CB LYS A 76 6.951 -7.583 -1.745 1.00 0.00 C ATOM 503 CG LYS A 76 7.474 -8.188 -3.049 1.00 0.00 C ATOM 504 CD LYS A 76 6.878 -7.432 -4.238 1.00 0.00 C ATOM 505 CE LYS A 76 7.937 -7.283 -5.332 1.00 0.00 C ATOM 506 NZ LYS A 76 7.449 -6.167 -6.187 1.00 0.00 N ATOM 0 H LYS A 76 5.366 -6.541 0.085 1.00 0.00 H new ATOM 0 HA LYS A 76 4.978 -7.737 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 76 7.225 -6.530 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 76 7.410 -8.081 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 76 8.562 -8.132 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 76 7.208 -9.243 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 76 6.012 -7.968 -4.626 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.528 -6.450 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.915 -7.057 -4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 76 8.044 -8.203 -5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 8.123 -6.003 -6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.519 -6.414 -6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.363 -5.303 -5.615 1.00 0.00 H new ATOM 520 N GLY A 77 4.283 -9.000 0.037 1.00 0.00 N ATOM 521 CA GLY A 77 3.883 -10.253 0.731 1.00 0.00 C ATOM 522 C GLY A 77 4.944 -10.615 1.768 1.00 0.00 C ATOM 523 O GLY A 77 5.573 -11.649 1.689 1.00 0.00 O ATOM 0 H GLY A 77 3.917 -8.140 0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 77 2.915 -10.122 1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 77 3.772 -11.062 0.010 1.00 0.00 H new ATOM 527 N GLU A 78 5.153 -9.767 2.737 1.00 0.00 N ATOM 528 CA GLU A 78 6.180 -10.060 3.778 1.00 0.00 C ATOM 529 C GLU A 78 7.578 -10.060 3.137 1.00 0.00 C ATOM 530 O GLU A 78 7.887 -10.876 2.290 1.00 0.00 O ATOM 531 CB GLU A 78 5.759 -11.435 4.364 1.00 0.00 C ATOM 532 CG GLU A 78 6.777 -12.549 4.057 1.00 0.00 C ATOM 533 CD GLU A 78 6.412 -13.805 4.856 1.00 0.00 C ATOM 534 OE1 GLU A 78 6.455 -13.742 6.073 1.00 0.00 O ATOM 535 OE2 GLU A 78 6.095 -14.806 4.236 1.00 0.00 O ATOM 0 H GLU A 78 4.657 -8.883 2.854 1.00 0.00 H new ATOM 0 HA GLU A 78 6.235 -9.317 4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 78 5.641 -11.344 5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 78 4.787 -11.715 3.959 1.00 0.00 H new ATOM 0 HG2 GLU A 78 6.779 -12.771 2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 78 7.783 -12.219 4.316 1.00 0.00 H new ATOM 542 N GLU A 79 8.417 -9.141 3.528 1.00 0.00 N ATOM 543 CA GLU A 79 9.782 -9.080 2.936 1.00 0.00 C ATOM 544 C GLU A 79 10.809 -8.673 3.995 1.00 0.00 C ATOM 545 O GLU A 79 11.513 -9.545 4.476 1.00 0.00 O ATOM 546 CB GLU A 79 9.679 -8.016 1.844 1.00 0.00 C ATOM 547 CG GLU A 79 11.081 -7.578 1.415 1.00 0.00 C ATOM 548 CD GLU A 79 11.915 -8.810 1.059 1.00 0.00 C ATOM 549 OE1 GLU A 79 12.412 -9.449 1.971 1.00 0.00 O ATOM 550 OE2 GLU A 79 12.040 -9.095 -0.122 1.00 0.00 O ATOM 551 OXT GLU A 79 10.875 -7.495 4.307 1.00 0.00 O ATOM 0 H GLU A 79 8.216 -8.430 4.231 1.00 0.00 H new ATOM 0 HA GLU A 79 10.109 -10.043 2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 79 9.134 -8.412 0.987 1.00 0.00 H new ATOM 0 HB3 GLU A 79 9.116 -7.158 2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 79 11.018 -6.909 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 79 11.561 -7.021 2.219 1.00 0.00 H new