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 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 165:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -2.21! C(o=-2.2!,f=-4.9!) USER MOD Single : A 73 SER OG : rot 180:sc=-0.00892 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -3.089 4.275 2.955 1.00 0.00 N ATOM 242 CA ALA A 59 -3.069 3.465 4.205 1.00 0.00 C ATOM 243 C ALA A 59 -3.529 2.039 3.902 1.00 0.00 C ATOM 244 O ALA A 59 -4.243 1.425 4.672 1.00 0.00 O ATOM 245 CB ALA A 59 -4.050 4.165 5.147 1.00 0.00 C ATOM 0 HA ALA A 59 -2.074 3.394 4.644 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -4.092 3.627 6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.717 5.187 5.325 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -5.041 4.180 4.694 1.00 0.00 H new ATOM 251 N MET A 60 -3.127 1.509 2.781 1.00 0.00 N ATOM 252 CA MET A 60 -3.541 0.124 2.418 1.00 0.00 C ATOM 253 C MET A 60 -2.753 -0.897 3.243 1.00 0.00 C ATOM 254 O MET A 60 -2.127 -1.790 2.711 1.00 0.00 O ATOM 255 CB MET A 60 -3.213 0.000 0.928 1.00 0.00 C ATOM 256 CG MET A 60 -3.616 -1.386 0.412 1.00 0.00 C ATOM 257 SD MET A 60 -5.300 -1.782 0.949 1.00 0.00 S ATOM 258 CE MET A 60 -5.030 -3.545 1.260 1.00 0.00 C ATOM 0 H MET A 60 -2.529 1.975 2.099 1.00 0.00 H new ATOM 0 HA MET A 60 -4.596 -0.066 2.618 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.739 0.772 0.367 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.147 0.160 0.768 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.558 -1.409 -0.676 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.920 -2.138 0.784 1.00 0.00 H new ATOM 0 HE1 MET A 60 -5.958 -3.999 1.607 1.00 0.00 H new ATOM 0 HE2 MET A 60 -4.710 -4.032 0.339 1.00 0.00 H new ATOM 0 HE3 MET A 60 -4.259 -3.666 2.021 1.00 0.00 H new ATOM 268 N SER A 61 -2.789 -0.771 4.543 1.00 0.00 N ATOM 269 CA SER A 61 -2.052 -1.729 5.419 1.00 0.00 C ATOM 270 C SER A 61 -0.564 -1.766 5.057 1.00 0.00 C ATOM 271 O SER A 61 -0.187 -2.125 3.959 1.00 0.00 O ATOM 272 CB SER A 61 -2.700 -3.086 5.158 1.00 0.00 C ATOM 273 OG SER A 61 -1.737 -4.111 5.361 1.00 0.00 O ATOM 0 H SER A 61 -3.300 -0.041 5.039 1.00 0.00 H new ATOM 0 HA SER A 61 -2.108 -1.442 6.469 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.549 -3.231 5.826 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.085 -3.129 4.139 1.00 0.00 H new ATOM 0 HG SER A 61 -2.149 -4.985 5.196 1.00 0.00 H new ATOM 279 N THR A 62 0.286 -1.407 5.979 1.00 0.00 N ATOM 280 CA THR A 62 1.750 -1.430 5.696 1.00 0.00 C ATOM 281 C THR A 62 2.043 -0.761 4.350 1.00 0.00 C ATOM 282 O THR A 62 1.986 -1.385 3.310 1.00 0.00 O ATOM 283 CB THR A 62 2.121 -2.917 5.661 1.00 0.00 C ATOM 284 OG1 THR A 62 2.241 -3.401 6.992 1.00 0.00 O ATOM 285 CG2 THR A 62 3.451 -3.113 4.929 1.00 0.00 C ATOM 0 H THR A 62 0.031 -1.098 6.917 1.00 0.00 H new ATOM 0 HA THR A 62 2.326 -0.886 6.444 1.00 0.00 H new ATOM 0 HB THR A 62 1.341 -3.467 5.134 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.476 -4.352 6.974 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.704 -4.173 4.911 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.362 -2.744 3.907 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.236 -2.562 5.447 1.00 0.00 H new ATOM 293 N TYR A 63 2.365 0.501 4.366 1.00 0.00 N ATOM 294 CA TYR A 63 2.671 1.208 3.090 1.00 0.00 C ATOM 295 C TYR A 63 3.037 2.668 3.372 1.00 0.00 C ATOM 296 O TYR A 63 2.179 3.515 3.517 1.00 0.00 O ATOM 297 CB TYR A 63 1.383 1.123 2.267 1.00 0.00 C ATOM 298 CG TYR A 63 1.726 1.142 0.797 1.00 0.00 C ATOM 299 CD1 TYR A 63 2.071 -0.048 0.144 1.00 0.00 C ATOM 300 CD2 TYR A 63 1.701 2.349 0.087 1.00 0.00 C ATOM 301 CE1 TYR A 63 2.390 -0.030 -1.220 1.00 0.00 C ATOM 302 CE2 TYR A 63 2.021 2.366 -1.277 1.00 0.00 C ATOM 303 CZ TYR A 63 2.366 1.176 -1.929 1.00 0.00 C ATOM 304 OH TYR A 63 2.681 1.191 -3.272 1.00 0.00 O ATOM 0 H TYR A 63 2.430 1.075 5.207 1.00 0.00 H new ATOM 0 HA TYR A 63 3.516 0.765 2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 63 0.840 0.210 2.513 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.727 1.959 2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.091 -0.979 0.692 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.435 3.267 0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.655 -0.948 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.002 3.296 -1.825 1.00 0.00 H new ATOM 0 HH TYR A 63 2.390 2.039 -3.667 1.00 0.00 H new ATOM 314 N THR A 64 4.306 2.966 3.456 1.00 0.00 N ATOM 315 CA THR A 64 4.726 4.371 3.731 1.00 0.00 C ATOM 316 C THR A 64 5.230 5.035 2.446 1.00 0.00 C ATOM 317 O THR A 64 4.791 6.107 2.079 1.00 0.00 O ATOM 318 CB THR A 64 5.858 4.258 4.755 1.00 0.00 C ATOM 319 OG1 THR A 64 5.589 3.180 5.640 1.00 0.00 O ATOM 320 CG2 THR A 64 5.963 5.561 5.551 1.00 0.00 C ATOM 0 H THR A 64 5.069 2.298 3.346 1.00 0.00 H new ATOM 0 HA THR A 64 3.902 4.980 4.102 1.00 0.00 H new ATOM 0 HB THR A 64 6.799 4.076 4.236 1.00 0.00 H new ATOM 0 HG1 THR A 64 6.314 3.106 6.295 1.00 0.00 H new ATOM 0 HG21 THR A 64 6.770 5.478 6.280 1.00 0.00 H new ATOM 0 HG22 THR A 64 6.171 6.387 4.871 1.00 0.00 H new ATOM 0 HG23 THR A 64 5.023 5.747 6.070 1.00 0.00 H new ATOM 328 N GLY A 65 6.151 4.409 1.764 1.00 0.00 N ATOM 329 CA GLY A 65 6.686 5.008 0.507 1.00 0.00 C ATOM 330 C GLY A 65 5.985 4.386 -0.704 1.00 0.00 C ATOM 331 O GLY A 65 4.904 3.842 -0.597 1.00 0.00 O ATOM 0 H GLY A 65 6.556 3.509 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.532 6.087 0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.761 4.840 0.442 1.00 0.00 H new ATOM 335 N ILE A 66 6.594 4.462 -1.856 1.00 0.00 N ATOM 336 CA ILE A 66 5.965 3.875 -3.075 1.00 0.00 C ATOM 337 C ILE A 66 7.043 3.436 -4.067 1.00 0.00 C ATOM 338 O ILE A 66 6.984 3.748 -5.241 1.00 0.00 O ATOM 339 CB ILE A 66 5.123 5.001 -3.671 1.00 0.00 C ATOM 340 CG1 ILE A 66 4.214 5.579 -2.587 1.00 0.00 C ATOM 341 CG2 ILE A 66 4.269 4.449 -4.813 1.00 0.00 C ATOM 342 CD1 ILE A 66 3.213 6.538 -3.224 1.00 0.00 C ATOM 0 H ILE A 66 7.500 4.905 -2.006 1.00 0.00 H new ATOM 0 HA ILE A 66 5.365 2.995 -2.843 1.00 0.00 H new ATOM 0 HB ILE A 66 5.777 5.784 -4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 66 3.688 4.776 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.809 6.102 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.668 5.252 -5.239 1.00 0.00 H new ATOM 0 HG22 ILE A 66 4.917 4.033 -5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.612 3.667 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 66 2.564 6.951 -2.452 1.00 0.00 H new ATOM 0 HD12 ILE A 66 3.749 7.348 -3.719 1.00 0.00 H new ATOM 0 HD13 ILE A 66 2.610 6.001 -3.956 1.00 0.00 H new ATOM 354 N PHE A 67 8.027 2.715 -3.606 1.00 0.00 N ATOM 355 CA PHE A 67 9.109 2.258 -4.525 1.00 0.00 C ATOM 356 C PHE A 67 9.466 0.795 -4.242 1.00 0.00 C ATOM 357 O PHE A 67 9.616 0.390 -3.106 1.00 0.00 O ATOM 358 CB PHE A 67 10.298 3.170 -4.223 1.00 0.00 C ATOM 359 CG PHE A 67 10.522 3.236 -2.731 1.00 0.00 C ATOM 360 CD1 PHE A 67 11.352 2.298 -2.107 1.00 0.00 C ATOM 361 CD2 PHE A 67 9.903 4.237 -1.971 1.00 0.00 C ATOM 362 CE1 PHE A 67 11.563 2.358 -0.725 1.00 0.00 C ATOM 363 CE2 PHE A 67 10.114 4.298 -0.588 1.00 0.00 C ATOM 364 CZ PHE A 67 10.944 3.359 0.036 1.00 0.00 C ATOM 0 H PHE A 67 8.129 2.422 -2.634 1.00 0.00 H new ATOM 0 HA PHE A 67 8.810 2.312 -5.572 1.00 0.00 H new ATOM 0 HB2 PHE A 67 11.193 2.793 -4.719 1.00 0.00 H new ATOM 0 HB3 PHE A 67 10.112 4.169 -4.617 1.00 0.00 H new ATOM 0 HD1 PHE A 67 11.830 1.527 -2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.263 4.962 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 67 12.203 1.633 -0.245 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.636 5.070 -0.003 1.00 0.00 H new ATOM 0 HZ PHE A 67 11.107 3.406 1.103 1.00 0.00 H new ATOM 374 N THR A 68 9.602 -0.001 -5.269 1.00 0.00 N ATOM 375 CA THR A 68 9.949 -1.437 -5.062 1.00 0.00 C ATOM 376 C THR A 68 10.680 -1.988 -6.291 1.00 0.00 C ATOM 377 O THR A 68 10.414 -3.086 -6.742 1.00 0.00 O ATOM 378 CB THR A 68 8.604 -2.145 -4.879 1.00 0.00 C ATOM 379 OG1 THR A 68 7.822 -1.980 -6.053 1.00 0.00 O ATOM 380 CG2 THR A 68 7.867 -1.542 -3.683 1.00 0.00 C ATOM 0 H THR A 68 9.488 0.281 -6.242 1.00 0.00 H new ATOM 0 HA THR A 68 10.609 -1.583 -4.207 1.00 0.00 H new ATOM 0 HB THR A 68 8.772 -3.207 -4.700 1.00 0.00 H new ATOM 0 HG1 THR A 68 6.961 -2.434 -5.939 1.00 0.00 H new ATOM 0 HG21 THR A 68 6.910 -2.047 -3.553 1.00 0.00 H new ATOM 0 HG22 THR A 68 8.469 -1.669 -2.783 1.00 0.00 H new ATOM 0 HG23 THR A 68 7.696 -0.480 -3.859 1.00 0.00 H new ATOM 388 N ASP A 69 11.596 -1.235 -6.838 1.00 0.00 N ATOM 389 CA ASP A 69 12.339 -1.717 -8.039 1.00 0.00 C ATOM 390 C ASP A 69 13.756 -1.133 -8.052 1.00 0.00 C ATOM 391 O ASP A 69 13.954 0.024 -7.747 1.00 0.00 O ATOM 392 CB ASP A 69 11.531 -1.198 -9.232 1.00 0.00 C ATOM 393 CG ASP A 69 12.383 -1.261 -10.502 1.00 0.00 C ATOM 394 OD1 ASP A 69 13.320 -2.042 -10.526 1.00 0.00 O ATOM 395 OD2 ASP A 69 12.083 -0.525 -11.428 1.00 0.00 O ATOM 0 H ASP A 69 11.862 -0.308 -6.506 1.00 0.00 H new ATOM 0 HA ASP A 69 12.444 -2.802 -8.057 1.00 0.00 H new ATOM 0 HB2 ASP A 69 10.628 -1.795 -9.359 1.00 0.00 H new ATOM 0 HB3 ASP A 69 11.211 -0.172 -9.048 1.00 0.00 H new ATOM 400 N GLN A 70 14.733 -1.933 -8.407 1.00 0.00 N ATOM 401 CA GLN A 70 16.155 -1.457 -8.453 1.00 0.00 C ATOM 402 C GLN A 70 16.650 -1.036 -7.061 1.00 0.00 C ATOM 403 O GLN A 70 17.658 -1.519 -6.586 1.00 0.00 O ATOM 404 CB GLN A 70 16.168 -0.268 -9.424 1.00 0.00 C ATOM 405 CG GLN A 70 17.577 0.323 -9.485 1.00 0.00 C ATOM 406 CD GLN A 70 18.583 -0.783 -9.811 1.00 0.00 C ATOM 407 OE1 GLN A 70 18.829 -1.655 -9.002 1.00 0.00 O ATOM 408 NE2 GLN A 70 19.179 -0.783 -10.973 1.00 0.00 N ATOM 0 H GLN A 70 14.605 -2.910 -8.671 1.00 0.00 H new ATOM 0 HA GLN A 70 16.825 -2.251 -8.783 1.00 0.00 H new ATOM 0 HB2 GLN A 70 15.854 -0.591 -10.416 1.00 0.00 H new ATOM 0 HB3 GLN A 70 15.457 0.491 -9.097 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.622 1.105 -10.243 1.00 0.00 H new ATOM 0 HG3 GLN A 70 17.829 0.788 -8.532 1.00 0.00 H new ATOM 0 HE21 GLN A 70 18.972 -0.051 -11.652 1.00 0.00 H new ATOM 0 HE22 GLN A 70 19.851 -1.515 -11.201 1.00 0.00 H new ATOM 417 N VAL A 71 15.966 -0.138 -6.407 1.00 0.00 N ATOM 418 CA VAL A 71 16.422 0.304 -5.058 1.00 0.00 C ATOM 419 C VAL A 71 15.966 -0.682 -3.980 1.00 0.00 C ATOM 420 O VAL A 71 15.477 -0.293 -2.938 1.00 0.00 O ATOM 421 CB VAL A 71 15.774 1.670 -4.845 1.00 0.00 C ATOM 422 CG1 VAL A 71 16.096 2.166 -3.433 1.00 0.00 C ATOM 423 CG2 VAL A 71 16.326 2.663 -5.871 1.00 0.00 C ATOM 0 H VAL A 71 15.114 0.308 -6.747 1.00 0.00 H new ATOM 0 HA VAL A 71 17.509 0.353 -4.994 1.00 0.00 H new ATOM 0 HB VAL A 71 14.694 1.585 -4.967 1.00 0.00 H new ATOM 0 HG11 VAL A 71 15.635 3.141 -3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 71 15.706 1.459 -2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 71 17.176 2.252 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 71 15.863 3.638 -5.719 1.00 0.00 H new ATOM 0 HG22 VAL A 71 17.406 2.750 -5.748 1.00 0.00 H new ATOM 0 HG23 VAL A 71 16.103 2.308 -6.877 1.00 0.00 H new ATOM 433 N LEU A 72 16.134 -1.955 -4.215 1.00 0.00 N ATOM 434 CA LEU A 72 15.723 -2.958 -3.191 1.00 0.00 C ATOM 435 C LEU A 72 16.922 -3.816 -2.782 1.00 0.00 C ATOM 436 O LEU A 72 16.821 -4.672 -1.925 1.00 0.00 O ATOM 437 CB LEU A 72 14.642 -3.810 -3.854 1.00 0.00 C ATOM 438 CG LEU A 72 13.493 -4.003 -2.864 1.00 0.00 C ATOM 439 CD1 LEU A 72 12.978 -2.634 -2.416 1.00 0.00 C ATOM 440 CD2 LEU A 72 12.359 -4.785 -3.529 1.00 0.00 C ATOM 0 H LEU A 72 16.536 -2.343 -5.068 1.00 0.00 H new ATOM 0 HA LEU A 72 15.349 -2.484 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 72 14.282 -3.324 -4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 72 15.051 -4.776 -4.151 1.00 0.00 H new ATOM 0 HG LEU A 72 13.851 -4.562 -1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 72 12.158 -2.767 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 72 13.785 -2.081 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 72 12.623 -2.077 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 72 11.544 -4.919 -2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 72 11.997 -4.234 -4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 72 12.727 -5.760 -3.847 1.00 0.00 H new ATOM 452 N SER A 73 18.062 -3.584 -3.374 1.00 0.00 N ATOM 453 CA SER A 73 19.270 -4.373 -2.999 1.00 0.00 C ATOM 454 C SER A 73 20.202 -3.511 -2.134 1.00 0.00 C ATOM 455 O SER A 73 21.318 -3.887 -1.834 1.00 0.00 O ATOM 456 CB SER A 73 19.935 -4.747 -4.324 1.00 0.00 C ATOM 457 OG SER A 73 21.108 -3.963 -4.499 1.00 0.00 O ATOM 0 H SER A 73 18.209 -2.883 -4.100 1.00 0.00 H new ATOM 0 HA SER A 73 19.027 -5.261 -2.416 1.00 0.00 H new ATOM 0 HB2 SER A 73 20.188 -5.807 -4.331 1.00 0.00 H new ATOM 0 HB3 SER A 73 19.245 -4.579 -5.151 1.00 0.00 H new ATOM 0 HG SER A 73 21.538 -4.202 -5.347 1.00 0.00 H new ATOM 463 N VAL A 74 19.735 -2.363 -1.721 1.00 0.00 N ATOM 464 CA VAL A 74 20.562 -1.470 -0.860 1.00 0.00 C ATOM 465 C VAL A 74 19.738 -1.076 0.365 1.00 0.00 C ATOM 466 O VAL A 74 19.566 0.087 0.670 1.00 0.00 O ATOM 467 CB VAL A 74 20.873 -0.243 -1.722 1.00 0.00 C ATOM 468 CG1 VAL A 74 21.618 0.799 -0.887 1.00 0.00 C ATOM 469 CG2 VAL A 74 21.749 -0.661 -2.903 1.00 0.00 C ATOM 0 H VAL A 74 18.807 -2.003 -1.946 1.00 0.00 H new ATOM 0 HA VAL A 74 21.480 -1.944 -0.511 1.00 0.00 H new ATOM 0 HB VAL A 74 19.940 0.185 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 74 21.837 1.670 -1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 74 20.998 1.099 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 74 22.550 0.371 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 74 21.971 0.211 -3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 74 22.680 -1.090 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 74 21.221 -1.403 -3.503 1.00 0.00 H new ATOM 479 N LEU A 75 19.215 -2.051 1.056 1.00 0.00 N ATOM 480 CA LEU A 75 18.381 -1.767 2.258 1.00 0.00 C ATOM 481 C LEU A 75 18.976 -0.617 3.073 1.00 0.00 C ATOM 482 O LEU A 75 18.276 0.288 3.484 1.00 0.00 O ATOM 483 CB LEU A 75 18.404 -3.071 3.059 1.00 0.00 C ATOM 484 CG LEU A 75 17.046 -3.295 3.727 1.00 0.00 C ATOM 485 CD1 LEU A 75 16.648 -2.041 4.505 1.00 0.00 C ATOM 486 CD2 LEU A 75 15.993 -3.589 2.655 1.00 0.00 C ATOM 0 H LEU A 75 19.331 -3.041 0.838 1.00 0.00 H new ATOM 0 HA LEU A 75 17.368 -1.461 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 75 18.638 -3.908 2.401 1.00 0.00 H new ATOM 0 HB3 LEU A 75 19.189 -3.030 3.815 1.00 0.00 H new ATOM 0 HG LEU A 75 17.112 -4.140 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 75 15.680 -2.200 4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 75 17.398 -1.833 5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.581 -1.195 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 75 15.025 -3.749 3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 75 15.926 -2.744 1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.277 -4.484 2.101 1.00 0.00 H new ATOM 498 N LYS A 76 20.257 -0.642 3.317 1.00 0.00 N ATOM 499 CA LYS A 76 20.882 0.453 4.114 1.00 0.00 C ATOM 500 C LYS A 76 22.342 0.110 4.426 1.00 0.00 C ATOM 501 O LYS A 76 22.632 -0.611 5.359 1.00 0.00 O ATOM 502 CB LYS A 76 20.063 0.516 5.406 1.00 0.00 C ATOM 503 CG LYS A 76 19.300 1.842 5.473 1.00 0.00 C ATOM 504 CD LYS A 76 20.272 2.981 5.788 1.00 0.00 C ATOM 505 CE LYS A 76 20.127 4.081 4.735 1.00 0.00 C ATOM 506 NZ LYS A 76 19.546 5.241 5.467 1.00 0.00 N ATOM 0 H LYS A 76 20.897 -1.370 3.001 1.00 0.00 H new ATOM 0 HA LYS A 76 20.883 1.404 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 76 19.363 -0.319 5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 76 20.721 0.421 6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 76 18.797 2.032 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 76 18.526 1.789 6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 76 20.068 3.383 6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 76 21.296 2.607 5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 76 21.091 4.335 4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 76 19.477 3.763 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 19.417 6.037 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 18.626 4.972 5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 20.189 5.526 6.233 1.00 0.00 H new ATOM 520 N GLY A 77 23.263 0.620 3.655 1.00 0.00 N ATOM 521 CA GLY A 77 24.698 0.316 3.917 1.00 0.00 C ATOM 522 C GLY A 77 25.021 -1.098 3.433 1.00 0.00 C ATOM 523 O GLY A 77 25.342 -1.311 2.280 1.00 0.00 O ATOM 0 H GLY A 77 23.085 1.231 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 77 25.332 1.040 3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 77 24.910 0.403 4.983 1.00 0.00 H new ATOM 527 N GLU A 78 24.944 -2.066 4.306 1.00 0.00 N ATOM 528 CA GLU A 78 25.253 -3.467 3.896 1.00 0.00 C ATOM 529 C GLU A 78 24.503 -4.465 4.785 1.00 0.00 C ATOM 530 O GLU A 78 24.286 -4.229 5.957 1.00 0.00 O ATOM 531 CB GLU A 78 26.763 -3.605 4.091 1.00 0.00 C ATOM 532 CG GLU A 78 27.490 -2.837 2.988 1.00 0.00 C ATOM 533 CD GLU A 78 27.000 -3.322 1.621 1.00 0.00 C ATOM 534 OE1 GLU A 78 26.586 -4.466 1.535 1.00 0.00 O ATOM 535 OE2 GLU A 78 27.047 -2.541 0.685 1.00 0.00 O ATOM 0 H GLU A 78 24.681 -1.948 5.284 1.00 0.00 H new ATOM 0 HA GLU A 78 24.949 -3.673 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 78 27.051 -3.219 5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 78 27.049 -4.656 4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 78 27.307 -1.768 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 78 28.566 -2.986 3.075 1.00 0.00 H new ATOM 542 N GLU A 79 24.106 -5.581 4.232 1.00 0.00 N ATOM 543 CA GLU A 79 23.372 -6.597 5.040 1.00 0.00 C ATOM 544 C GLU A 79 23.780 -8.009 4.609 1.00 0.00 C ATOM 545 O GLU A 79 24.722 -8.532 5.181 1.00 0.00 O ATOM 546 CB GLU A 79 21.893 -6.351 4.741 1.00 0.00 C ATOM 547 CG GLU A 79 21.053 -7.486 5.330 1.00 0.00 C ATOM 548 CD GLU A 79 21.464 -7.726 6.785 1.00 0.00 C ATOM 549 OE1 GLU A 79 20.947 -7.035 7.647 1.00 0.00 O ATOM 550 OE2 GLU A 79 22.287 -8.596 7.010 1.00 0.00 O ATOM 551 OXT GLU A 79 23.145 -8.540 3.713 1.00 0.00 O ATOM 0 H GLU A 79 24.259 -5.832 3.255 1.00 0.00 H new ATOM 0 HA GLU A 79 23.590 -6.514 6.105 1.00 0.00 H new ATOM 0 HB2 GLU A 79 21.580 -5.396 5.164 1.00 0.00 H new ATOM 0 HB3 GLU A 79 21.735 -6.289 3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 79 19.994 -7.233 5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 79 21.193 -8.396 4.747 1.00 0.00 H new