USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 56 LYS NZ :NH3+ -166:sc=-0.000932 (180deg=-0.271) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0204 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -0.274 K(o=-0.27,f=-1.7!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.235 USER MOD Single : A 77 LYS NZ :NH3+ -162:sc= -0.0511 (180deg=-0.413) USER MOD Single : A 79 GLN : amide:sc= -0.0278 K(o=-0.028,f=-1.4!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0.646 USER MOD Single : A 88 GLN : amide:sc= -0.326 K(o=-0.33,f=-3.3!) USER MOD Single : A 90 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.133) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -29.954 -3.099 3.189 1.00 0.00 N ATOM 214 CA VAL A 54 -30.047 -1.649 3.338 1.00 0.00 C ATOM 215 C VAL A 54 -29.580 -0.947 2.065 1.00 0.00 C ATOM 216 O VAL A 54 -28.525 -1.265 1.521 1.00 0.00 O ATOM 217 CB VAL A 54 -29.199 -1.188 4.523 1.00 0.00 C ATOM 218 CG1 VAL A 54 -29.269 0.336 4.639 1.00 0.00 C ATOM 219 CG2 VAL A 54 -29.737 -1.819 5.809 1.00 0.00 C ATOM 0 HA VAL A 54 -31.090 -1.388 3.519 1.00 0.00 H new ATOM 0 HB VAL A 54 -28.164 -1.495 4.370 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -28.664 0.665 5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -28.889 0.788 3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -30.304 0.642 4.793 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -29.133 -1.491 6.655 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -30.772 -1.511 5.960 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -29.690 -2.905 5.729 1.00 0.00 H new ATOM 229 N VAL A 55 -30.381 0.001 1.593 1.00 0.00 N ATOM 230 CA VAL A 55 -30.056 0.741 0.377 1.00 0.00 C ATOM 231 C VAL A 55 -28.736 1.496 0.525 1.00 0.00 C ATOM 232 O VAL A 55 -27.927 1.534 -0.402 1.00 0.00 O ATOM 233 CB VAL A 55 -31.175 1.731 0.058 1.00 0.00 C ATOM 234 CG1 VAL A 55 -30.730 2.660 -1.075 1.00 0.00 C ATOM 235 CG2 VAL A 55 -32.425 0.965 -0.376 1.00 0.00 C ATOM 0 H VAL A 55 -31.259 0.276 2.032 1.00 0.00 H new ATOM 0 HA VAL A 55 -29.953 0.024 -0.437 1.00 0.00 H new ATOM 0 HB VAL A 55 -31.399 2.322 0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -31.529 3.366 -1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -29.839 3.207 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -30.505 2.069 -1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -33.224 1.671 -0.604 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -32.200 0.374 -1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -32.744 0.303 0.429 1.00 0.00 H new ATOM 245 N LYS A 56 -28.531 2.107 1.687 1.00 0.00 N ATOM 246 CA LYS A 56 -27.310 2.872 1.931 1.00 0.00 C ATOM 247 C LYS A 56 -26.078 1.969 1.873 1.00 0.00 C ATOM 248 O LYS A 56 -24.963 2.446 1.657 1.00 0.00 O ATOM 249 CB LYS A 56 -27.382 3.553 3.304 1.00 0.00 C ATOM 250 CG LYS A 56 -28.506 4.599 3.317 1.00 0.00 C ATOM 251 CD LYS A 56 -28.027 5.915 2.690 1.00 0.00 C ATOM 252 CE LYS A 56 -29.103 6.987 2.874 1.00 0.00 C ATOM 253 NZ LYS A 56 -30.325 6.596 2.116 1.00 0.00 N ATOM 0 H LYS A 56 -29.186 2.089 2.469 1.00 0.00 H new ATOM 0 HA LYS A 56 -27.224 3.629 1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -27.560 2.808 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -26.429 4.030 3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -29.368 4.221 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -28.833 4.776 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -27.096 6.235 3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -27.819 5.771 1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -29.339 7.103 3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -28.736 7.951 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -30.963 7.414 2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -30.055 6.277 1.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -30.811 5.824 2.615 1.00 0.00 H new ATOM 267 N VAL A 57 -26.279 0.670 2.066 1.00 0.00 N ATOM 268 CA VAL A 57 -25.167 -0.277 2.032 1.00 0.00 C ATOM 269 C VAL A 57 -24.337 -0.069 0.770 1.00 0.00 C ATOM 270 O VAL A 57 -23.183 -0.489 0.695 1.00 0.00 O ATOM 271 CB VAL A 57 -25.694 -1.713 2.056 1.00 0.00 C ATOM 272 CG1 VAL A 57 -26.195 -2.098 0.662 1.00 0.00 C ATOM 273 CG2 VAL A 57 -24.568 -2.663 2.473 1.00 0.00 C ATOM 0 H VAL A 57 -27.191 0.250 2.246 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.543 -0.106 2.909 1.00 0.00 H new ATOM 0 HB VAL A 57 -26.515 -1.786 2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -26.570 -3.121 0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -26.997 -1.423 0.364 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -25.375 -2.025 -0.052 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -24.943 -3.686 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -23.747 -2.589 1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -24.211 -2.391 3.466 1.00 0.00 H new ATOM 283 N VAL A 58 -24.940 0.576 -0.224 1.00 0.00 N ATOM 284 CA VAL A 58 -24.257 0.833 -1.487 1.00 0.00 C ATOM 285 C VAL A 58 -23.010 1.682 -1.269 1.00 0.00 C ATOM 286 O VAL A 58 -21.963 1.419 -1.861 1.00 0.00 O ATOM 287 CB VAL A 58 -25.202 1.549 -2.454 1.00 0.00 C ATOM 288 CG1 VAL A 58 -24.418 2.019 -3.680 1.00 0.00 C ATOM 289 CG2 VAL A 58 -26.306 0.587 -2.894 1.00 0.00 C ATOM 0 H VAL A 58 -25.896 0.929 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 58 -23.955 -0.124 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 58 -25.647 2.410 -1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -25.091 2.529 -4.369 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -23.631 2.705 -3.367 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -23.972 1.158 -4.179 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -26.980 1.097 -3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -25.861 -0.274 -3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -26.866 0.252 -2.021 1.00 0.00 H new ATOM 299 N GLU A 59 -23.127 2.709 -0.434 1.00 0.00 N ATOM 300 CA GLU A 59 -21.993 3.589 -0.174 1.00 0.00 C ATOM 301 C GLU A 59 -20.825 2.804 0.410 1.00 0.00 C ATOM 302 O GLU A 59 -19.676 3.008 0.018 1.00 0.00 O ATOM 303 CB GLU A 59 -22.405 4.699 0.796 1.00 0.00 C ATOM 304 CG GLU A 59 -23.354 5.667 0.091 1.00 0.00 C ATOM 305 CD GLU A 59 -23.904 6.680 1.089 1.00 0.00 C ATOM 306 OE1 GLU A 59 -23.722 6.471 2.277 1.00 0.00 O ATOM 307 OE2 GLU A 59 -24.498 7.652 0.651 1.00 0.00 O ATOM 0 H GLU A 59 -23.982 2.951 0.068 1.00 0.00 H new ATOM 0 HA GLU A 59 -21.678 4.032 -1.119 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -22.892 4.269 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -21.523 5.232 1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -22.828 6.184 -0.712 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -24.174 5.115 -0.368 1.00 0.00 H new ATOM 314 N SER A 60 -21.116 1.891 1.332 1.00 0.00 N ATOM 315 CA SER A 60 -20.065 1.073 1.932 1.00 0.00 C ATOM 316 C SER A 60 -19.431 0.186 0.864 1.00 0.00 C ATOM 317 O SER A 60 -18.218 -0.013 0.841 1.00 0.00 O ATOM 318 CB SER A 60 -20.647 0.207 3.049 1.00 0.00 C ATOM 319 OG SER A 60 -21.096 1.043 4.106 1.00 0.00 O ATOM 0 H SER A 60 -22.057 1.700 1.677 1.00 0.00 H new ATOM 0 HA SER A 60 -19.303 1.727 2.355 1.00 0.00 H new ATOM 0 HB2 SER A 60 -21.474 -0.392 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 60 -19.893 -0.489 3.416 1.00 0.00 H new ATOM 0 HG SER A 60 -21.471 0.491 4.823 1.00 0.00 H new ATOM 325 N GLN A 61 -20.276 -0.336 -0.017 1.00 0.00 N ATOM 326 CA GLN A 61 -19.823 -1.202 -1.100 1.00 0.00 C ATOM 327 C GLN A 61 -18.874 -0.451 -2.027 1.00 0.00 C ATOM 328 O GLN A 61 -17.901 -1.016 -2.527 1.00 0.00 O ATOM 329 CB GLN A 61 -21.029 -1.711 -1.896 1.00 0.00 C ATOM 330 CG GLN A 61 -20.566 -2.711 -2.959 1.00 0.00 C ATOM 331 CD GLN A 61 -21.767 -3.229 -3.743 1.00 0.00 C ATOM 332 OE1 GLN A 61 -22.568 -2.441 -4.247 1.00 0.00 O ATOM 333 NE2 GLN A 61 -21.941 -4.516 -3.881 1.00 0.00 N ATOM 0 H GLN A 61 -21.283 -0.174 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 61 -19.290 -2.048 -0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -21.745 -2.186 -1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -21.542 -0.874 -2.370 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -19.858 -2.233 -3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -20.044 -3.542 -2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -21.277 -5.168 -3.463 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -22.741 -4.869 -4.407 1.00 0.00 H new ATOM 342 N ALA A 62 -19.160 0.828 -2.249 1.00 0.00 N ATOM 343 CA ALA A 62 -18.321 1.649 -3.114 1.00 0.00 C ATOM 344 C ALA A 62 -16.903 1.731 -2.557 1.00 0.00 C ATOM 345 O ALA A 62 -15.927 1.681 -3.305 1.00 0.00 O ATOM 346 CB ALA A 62 -18.908 3.058 -3.232 1.00 0.00 C ATOM 0 H ALA A 62 -19.960 1.315 -1.845 1.00 0.00 H new ATOM 0 HA ALA A 62 -18.288 1.188 -4.101 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -18.274 3.663 -3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -19.910 3.000 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -18.958 3.515 -2.244 1.00 0.00 H new ATOM 352 N GLU A 63 -16.799 1.853 -1.236 1.00 0.00 N ATOM 353 CA GLU A 63 -15.496 1.936 -0.587 1.00 0.00 C ATOM 354 C GLU A 63 -14.698 0.662 -0.848 1.00 0.00 C ATOM 355 O GLU A 63 -13.501 0.712 -1.122 1.00 0.00 O ATOM 356 CB GLU A 63 -15.684 2.138 0.924 1.00 0.00 C ATOM 357 CG GLU A 63 -14.322 2.261 1.620 1.00 0.00 C ATOM 358 CD GLU A 63 -13.580 3.490 1.108 1.00 0.00 C ATOM 359 OE1 GLU A 63 -14.233 4.376 0.581 1.00 0.00 O ATOM 360 OE2 GLU A 63 -12.369 3.528 1.247 1.00 0.00 O ATOM 0 H GLU A 63 -17.595 1.896 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.946 2.784 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -16.275 3.035 1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -16.240 1.299 1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.462 2.334 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -13.729 1.365 1.435 1.00 0.00 H new ATOM 367 N LEU A 64 -15.374 -0.477 -0.760 1.00 0.00 N ATOM 368 CA LEU A 64 -14.730 -1.763 -0.986 1.00 0.00 C ATOM 369 C LEU A 64 -14.178 -1.835 -2.406 1.00 0.00 C ATOM 370 O LEU A 64 -13.081 -2.347 -2.633 1.00 0.00 O ATOM 371 CB LEU A 64 -15.749 -2.887 -0.762 1.00 0.00 C ATOM 372 CG LEU A 64 -15.092 -4.256 -0.973 1.00 0.00 C ATOM 373 CD1 LEU A 64 -13.950 -4.440 0.029 1.00 0.00 C ATOM 374 CD2 LEU A 64 -16.137 -5.349 -0.752 1.00 0.00 C ATOM 0 H LEU A 64 -16.367 -0.535 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 64 -13.902 -1.878 -0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -16.154 -2.823 0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -16.587 -2.769 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 64 -14.696 -4.318 -1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.485 -5.414 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -13.207 -3.656 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -14.343 -4.381 1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -15.678 -6.326 -0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -16.526 -5.281 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -16.954 -5.220 -1.462 1.00 0.00 H new ATOM 386 N TYR A 65 -14.951 -1.327 -3.357 1.00 0.00 N ATOM 387 CA TYR A 65 -14.546 -1.343 -4.757 1.00 0.00 C ATOM 388 C TYR A 65 -13.229 -0.598 -4.960 1.00 0.00 C ATOM 389 O TYR A 65 -12.325 -1.095 -5.632 1.00 0.00 O ATOM 390 CB TYR A 65 -15.634 -0.697 -5.617 1.00 0.00 C ATOM 391 CG TYR A 65 -15.171 -0.632 -7.053 1.00 0.00 C ATOM 392 CD1 TYR A 65 -15.216 -1.779 -7.855 1.00 0.00 C ATOM 393 CD2 TYR A 65 -14.699 0.574 -7.581 1.00 0.00 C ATOM 394 CE1 TYR A 65 -14.788 -1.718 -9.186 1.00 0.00 C ATOM 395 CE2 TYR A 65 -14.270 0.636 -8.911 1.00 0.00 C ATOM 396 CZ TYR A 65 -14.314 -0.512 -9.714 1.00 0.00 C ATOM 397 OH TYR A 65 -13.893 -0.451 -11.026 1.00 0.00 O ATOM 0 H TYR A 65 -15.861 -0.899 -3.185 1.00 0.00 H new ATOM 0 HA TYR A 65 -14.404 -2.381 -5.056 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -16.557 -1.273 -5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -15.855 0.305 -5.250 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -15.581 -2.710 -7.447 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -14.666 1.458 -6.961 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -14.824 -2.602 -9.806 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -13.905 1.567 -9.319 1.00 0.00 H new ATOM 0 HH TYR A 65 -13.596 0.460 -11.232 1.00 0.00 H new ATOM 407 N SER A 66 -13.127 0.599 -4.393 1.00 0.00 N ATOM 408 CA SER A 66 -11.915 1.398 -4.539 1.00 0.00 C ATOM 409 C SER A 66 -10.704 0.663 -3.968 1.00 0.00 C ATOM 410 O SER A 66 -9.631 0.661 -4.569 1.00 0.00 O ATOM 411 CB SER A 66 -12.083 2.738 -3.823 1.00 0.00 C ATOM 412 OG SER A 66 -13.090 3.499 -4.479 1.00 0.00 O ATOM 0 H SER A 66 -13.860 1.034 -3.834 1.00 0.00 H new ATOM 0 HA SER A 66 -11.748 1.570 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.356 2.575 -2.780 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.140 3.284 -3.824 1.00 0.00 H new ATOM 0 HG SER A 66 -13.201 4.358 -4.021 1.00 0.00 H new ATOM 418 N LEU A 67 -10.884 0.035 -2.811 1.00 0.00 N ATOM 419 CA LEU A 67 -9.795 -0.706 -2.181 1.00 0.00 C ATOM 420 C LEU A 67 -9.406 -1.906 -3.037 1.00 0.00 C ATOM 421 O LEU A 67 -8.226 -2.234 -3.168 1.00 0.00 O ATOM 422 CB LEU A 67 -10.213 -1.176 -0.786 1.00 0.00 C ATOM 423 CG LEU A 67 -9.777 -0.141 0.254 1.00 0.00 C ATOM 424 CD1 LEU A 67 -10.316 1.239 -0.132 1.00 0.00 C ATOM 425 CD2 LEU A 67 -10.329 -0.536 1.624 1.00 0.00 C ATOM 0 H LEU A 67 -11.763 0.023 -2.294 1.00 0.00 H new ATOM 0 HA LEU A 67 -8.934 -0.044 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -11.293 -1.314 -0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -9.759 -2.142 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 67 -8.688 -0.105 0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -10.003 1.973 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -9.924 1.522 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -11.405 1.206 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -10.020 0.200 2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -11.418 -0.573 1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -9.944 -1.517 1.903 1.00 0.00 H new ATOM 437 N GLU A 68 -10.405 -2.557 -3.620 1.00 0.00 N ATOM 438 CA GLU A 68 -10.162 -3.720 -4.465 1.00 0.00 C ATOM 439 C GLU A 68 -9.312 -3.326 -5.669 1.00 0.00 C ATOM 440 O GLU A 68 -8.400 -4.055 -6.062 1.00 0.00 O ATOM 441 CB GLU A 68 -11.500 -4.304 -4.937 1.00 0.00 C ATOM 442 CG GLU A 68 -11.264 -5.553 -5.797 1.00 0.00 C ATOM 443 CD GLU A 68 -10.580 -6.637 -4.974 1.00 0.00 C ATOM 444 OE1 GLU A 68 -10.667 -6.574 -3.759 1.00 0.00 O ATOM 445 OE2 GLU A 68 -9.978 -7.515 -5.570 1.00 0.00 O ATOM 0 H GLU A 68 -11.388 -2.301 -3.524 1.00 0.00 H new ATOM 0 HA GLU A 68 -9.625 -4.473 -3.888 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -12.117 -4.559 -4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -12.048 -3.557 -5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -12.214 -5.923 -6.182 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.648 -5.298 -6.660 1.00 0.00 H new ATOM 452 N LYS A 69 -9.614 -2.168 -6.246 1.00 0.00 N ATOM 453 CA LYS A 69 -8.869 -1.685 -7.403 1.00 0.00 C ATOM 454 C LYS A 69 -7.679 -0.850 -6.943 1.00 0.00 C ATOM 455 O LYS A 69 -6.798 -0.518 -7.736 1.00 0.00 O ATOM 456 CB LYS A 69 -9.777 -0.818 -8.285 1.00 0.00 C ATOM 457 CG LYS A 69 -11.031 -1.598 -8.717 1.00 0.00 C ATOM 458 CD LYS A 69 -10.666 -2.723 -9.693 1.00 0.00 C ATOM 459 CE LYS A 69 -11.950 -3.330 -10.263 1.00 0.00 C ATOM 460 NZ LYS A 69 -11.601 -4.428 -11.209 1.00 0.00 N ATOM 0 H LYS A 69 -10.364 -1.550 -5.935 1.00 0.00 H new ATOM 0 HA LYS A 69 -8.515 -2.543 -7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -10.072 0.079 -7.740 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -9.227 -0.489 -9.167 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -11.523 -2.018 -7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -11.742 -0.919 -9.188 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -10.044 -2.334 -10.499 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -10.083 -3.489 -9.182 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -12.573 -3.715 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -12.531 -2.564 -10.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -12.473 -4.842 -11.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -11.023 -4.047 -11.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -11.064 -5.162 -10.705 1.00 0.00 H new ATOM 474 N ASN A 70 -7.660 -0.520 -5.658 1.00 0.00 N ATOM 475 CA ASN A 70 -6.572 0.268 -5.094 1.00 0.00 C ATOM 476 C ASN A 70 -6.327 1.524 -5.920 1.00 0.00 C ATOM 477 O ASN A 70 -5.263 2.136 -5.822 1.00 0.00 O ATOM 478 CB ASN A 70 -5.292 -0.569 -5.044 1.00 0.00 C ATOM 479 CG ASN A 70 -4.327 0.021 -4.020 1.00 0.00 C ATOM 480 OD1 ASN A 70 -4.753 0.536 -2.987 1.00 0.00 O ATOM 481 ND2 ASN A 70 -3.041 -0.026 -4.245 1.00 0.00 N ATOM 0 H ASN A 70 -8.383 -0.785 -4.989 1.00 0.00 H new ATOM 0 HA ASN A 70 -6.854 0.565 -4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -5.531 -1.599 -4.781 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -4.823 -0.592 -6.028 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -2.390 0.364 -3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -2.688 -0.453 -5.102 1.00 0.00 H new ATOM 488 N GLU A 71 -7.320 1.905 -6.728 1.00 0.00 N ATOM 489 CA GLU A 71 -7.209 3.090 -7.567 1.00 0.00 C ATOM 490 C GLU A 71 -5.786 3.242 -8.081 1.00 0.00 C ATOM 491 O GLU A 71 -5.300 2.414 -8.850 1.00 0.00 O ATOM 492 CB GLU A 71 -7.610 4.330 -6.770 1.00 0.00 C ATOM 493 CG GLU A 71 -9.050 4.167 -6.273 1.00 0.00 C ATOM 494 CD GLU A 71 -10.013 4.190 -7.455 1.00 0.00 C ATOM 495 OE1 GLU A 71 -9.614 4.652 -8.512 1.00 0.00 O ATOM 496 OE2 GLU A 71 -11.139 3.746 -7.287 1.00 0.00 O ATOM 0 H GLU A 71 -8.206 1.408 -6.815 1.00 0.00 H new ATOM 0 HA GLU A 71 -7.879 2.980 -8.420 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -6.935 4.468 -5.925 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.527 5.220 -7.394 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -9.152 3.228 -5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -9.296 4.968 -5.576 1.00 0.00 H new ATOM 503 N ASP A 72 -5.126 4.305 -7.653 1.00 0.00 N ATOM 504 CA ASP A 72 -3.759 4.551 -8.079 1.00 0.00 C ATOM 505 C ASP A 72 -2.991 5.313 -7.005 1.00 0.00 C ATOM 506 O ASP A 72 -3.011 6.543 -6.962 1.00 0.00 O ATOM 507 CB ASP A 72 -3.782 5.342 -9.379 1.00 0.00 C ATOM 508 CG ASP A 72 -2.362 5.558 -9.889 1.00 0.00 C ATOM 509 OD1 ASP A 72 -1.734 4.582 -10.266 1.00 0.00 O ATOM 510 OD2 ASP A 72 -1.923 6.697 -9.897 1.00 0.00 O ATOM 0 H ASP A 72 -5.510 5.005 -7.018 1.00 0.00 H new ATOM 0 HA ASP A 72 -3.253 3.599 -8.240 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -4.368 4.808 -10.128 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -4.269 6.304 -9.219 1.00 0.00 H new ATOM 515 N ALA A 73 -2.315 4.567 -6.137 1.00 0.00 N ATOM 516 CA ALA A 73 -1.540 5.169 -5.059 1.00 0.00 C ATOM 517 C ALA A 73 -0.137 5.534 -5.530 1.00 0.00 C ATOM 518 O ALA A 73 0.430 4.870 -6.399 1.00 0.00 O ATOM 519 CB ALA A 73 -1.445 4.196 -3.881 1.00 0.00 C ATOM 0 H ALA A 73 -2.288 3.548 -6.159 1.00 0.00 H new ATOM 0 HA ALA A 73 -2.048 6.081 -4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -0.865 4.652 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -2.447 3.965 -3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -0.956 3.278 -4.206 1.00 0.00 H new ATOM 525 N SER A 74 0.423 6.584 -4.939 1.00 0.00 N ATOM 526 CA SER A 74 1.769 7.025 -5.288 1.00 0.00 C ATOM 527 C SER A 74 2.800 6.150 -4.582 1.00 0.00 C ATOM 528 O SER A 74 2.470 5.431 -3.641 1.00 0.00 O ATOM 529 CB SER A 74 1.969 8.486 -4.886 1.00 0.00 C ATOM 530 OG SER A 74 3.315 8.864 -5.145 1.00 0.00 O ATOM 0 H SER A 74 -0.032 7.144 -4.218 1.00 0.00 H new ATOM 0 HA SER A 74 1.899 6.936 -6.367 1.00 0.00 H new ATOM 0 HB2 SER A 74 1.286 9.126 -5.444 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.739 8.619 -3.829 1.00 0.00 H new ATOM 0 HG SER A 74 3.446 9.801 -4.890 1.00 0.00 H new ATOM 536 N LEU A 75 4.045 6.214 -5.034 1.00 0.00 N ATOM 537 CA LEU A 75 5.100 5.415 -4.423 1.00 0.00 C ATOM 538 C LEU A 75 5.300 5.803 -2.961 1.00 0.00 C ATOM 539 O LEU A 75 5.478 4.938 -2.102 1.00 0.00 O ATOM 540 CB LEU A 75 6.411 5.596 -5.187 1.00 0.00 C ATOM 541 CG LEU A 75 6.396 4.699 -6.424 1.00 0.00 C ATOM 542 CD1 LEU A 75 5.190 5.051 -7.296 1.00 0.00 C ATOM 543 CD2 LEU A 75 7.683 4.914 -7.227 1.00 0.00 C ATOM 0 H LEU A 75 4.347 6.802 -5.811 1.00 0.00 H new ATOM 0 HA LEU A 75 4.799 4.368 -4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 75 6.535 6.639 -5.480 1.00 0.00 H new ATOM 0 HB3 LEU A 75 7.257 5.342 -4.548 1.00 0.00 H new ATOM 0 HG LEU A 75 6.329 3.656 -6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.180 4.411 -8.178 1.00 0.00 H new ATOM 0 HD12 LEU A 75 4.273 4.899 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU A 75 5.257 6.094 -7.605 1.00 0.00 H new ATOM 0 HD21 LEU A 75 7.672 4.274 -8.109 1.00 0.00 H new ATOM 0 HD22 LEU A 75 7.749 5.957 -7.536 1.00 0.00 H new ATOM 0 HD23 LEU A 75 8.544 4.664 -6.608 1.00 0.00 H new ATOM 555 N ARG A 76 5.258 7.100 -2.676 1.00 0.00 N ATOM 556 CA ARG A 76 5.421 7.573 -1.306 1.00 0.00 C ATOM 557 C ARG A 76 4.230 7.162 -0.447 1.00 0.00 C ATOM 558 O ARG A 76 4.385 6.796 0.719 1.00 0.00 O ATOM 559 CB ARG A 76 5.563 9.097 -1.296 1.00 0.00 C ATOM 560 CG ARG A 76 6.905 9.489 -1.915 1.00 0.00 C ATOM 561 CD ARG A 76 6.969 11.008 -2.083 1.00 0.00 C ATOM 562 NE ARG A 76 6.006 11.445 -3.089 1.00 0.00 N ATOM 563 CZ ARG A 76 5.824 12.735 -3.348 1.00 0.00 C ATOM 564 NH1 ARG A 76 4.960 13.102 -4.257 1.00 0.00 N ATOM 565 NH2 ARG A 76 6.507 13.635 -2.697 1.00 0.00 N ATOM 0 H ARG A 76 5.114 7.836 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 76 6.321 7.121 -0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 76 4.746 9.553 -1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 76 5.498 9.472 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.723 9.149 -1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 76 7.027 9.001 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 76 6.758 11.496 -1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 76 7.975 11.306 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 76 5.464 10.749 -3.601 1.00 0.00 H new ATOM 0 HH11 ARG A 76 4.426 12.398 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 76 4.819 14.092 -4.457 1.00 0.00 H new ATOM 0 HH21 ARG A 76 7.182 13.349 -1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 76 6.366 14.625 -2.897 1.00 0.00 H new ATOM 579 N LYS A 77 3.038 7.236 -1.034 1.00 0.00 N ATOM 580 CA LYS A 77 1.810 6.888 -0.326 1.00 0.00 C ATOM 581 C LYS A 77 1.739 5.394 -0.026 1.00 0.00 C ATOM 582 O LYS A 77 1.015 4.974 0.876 1.00 0.00 O ATOM 583 CB LYS A 77 0.609 7.313 -1.160 1.00 0.00 C ATOM 584 CG LYS A 77 0.568 8.837 -1.210 1.00 0.00 C ATOM 585 CD LYS A 77 -0.577 9.292 -2.109 1.00 0.00 C ATOM 586 CE LYS A 77 -0.562 10.815 -2.200 1.00 0.00 C ATOM 587 NZ LYS A 77 -0.850 11.398 -0.859 1.00 0.00 N ATOM 0 H LYS A 77 2.897 7.534 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 77 1.803 7.415 0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.683 6.903 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -0.311 6.924 -0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.437 9.240 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 77 1.515 9.224 -1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.473 8.854 -3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.530 8.948 -1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.409 11.159 -2.556 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.305 11.154 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.140 12.391 -0.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.616 10.861 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.005 11.349 -0.268 1.00 0.00 H new ATOM 601 N LEU A 78 2.519 4.599 -0.747 1.00 0.00 N ATOM 602 CA LEU A 78 2.548 3.165 -0.492 1.00 0.00 C ATOM 603 C LEU A 78 3.647 2.882 0.523 1.00 0.00 C ATOM 604 O LEU A 78 3.398 2.324 1.592 1.00 0.00 O ATOM 605 CB LEU A 78 2.811 2.393 -1.787 1.00 0.00 C ATOM 606 CG LEU A 78 1.592 2.510 -2.712 1.00 0.00 C ATOM 607 CD1 LEU A 78 1.928 1.908 -4.077 1.00 0.00 C ATOM 608 CD2 LEU A 78 0.390 1.768 -2.110 1.00 0.00 C ATOM 0 H LEU A 78 3.130 4.915 -1.500 1.00 0.00 H new ATOM 0 HA LEU A 78 1.584 2.841 -0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 78 3.697 2.788 -2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 78 3.011 1.345 -1.563 1.00 0.00 H new ATOM 0 HG LEU A 78 1.336 3.564 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 78 1.062 1.991 -4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 78 2.769 2.446 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 78 2.193 0.858 -3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.466 1.860 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 78 0.639 0.714 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.143 2.202 -1.141 1.00 0.00 H new ATOM 620 N GLN A 79 4.870 3.252 0.160 1.00 0.00 N ATOM 621 CA GLN A 79 6.021 3.018 1.021 1.00 0.00 C ATOM 622 C GLN A 79 5.812 3.659 2.384 1.00 0.00 C ATOM 623 O GLN A 79 6.221 3.098 3.402 1.00 0.00 O ATOM 624 CB GLN A 79 7.287 3.609 0.395 1.00 0.00 C ATOM 625 CG GLN A 79 7.694 2.802 -0.832 1.00 0.00 C ATOM 626 CD GLN A 79 8.837 3.501 -1.561 1.00 0.00 C ATOM 627 OE1 GLN A 79 8.937 4.727 -1.526 1.00 0.00 O ATOM 628 NE2 GLN A 79 9.710 2.791 -2.220 1.00 0.00 N ATOM 0 H GLN A 79 5.089 3.714 -0.723 1.00 0.00 H new ATOM 0 HA GLN A 79 6.133 1.940 1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 79 7.112 4.648 0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 79 8.097 3.608 1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 79 8.002 1.800 -0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 79 6.841 2.687 -1.501 1.00 0.00 H new ATOM 0 HE21 GLN A 79 9.625 1.775 -2.247 1.00 0.00 H new ATOM 0 HE22 GLN A 79 10.478 3.252 -2.708 1.00 0.00 H new ATOM 637 N ALA A 80 5.168 4.818 2.420 1.00 0.00 N ATOM 638 CA ALA A 80 4.925 5.472 3.694 1.00 0.00 C ATOM 639 C ALA A 80 4.108 4.538 4.572 1.00 0.00 C ATOM 640 O ALA A 80 4.354 4.422 5.774 1.00 0.00 O ATOM 641 CB ALA A 80 4.167 6.782 3.482 1.00 0.00 C ATOM 0 H ALA A 80 4.813 5.313 1.602 1.00 0.00 H new ATOM 0 HA ALA A 80 5.876 5.700 4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 80 3.992 7.261 4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 80 4.756 7.445 2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 80 3.211 6.575 3.000 1.00 0.00 H new ATOM 647 N ASP A 81 3.147 3.858 3.957 1.00 0.00 N ATOM 648 CA ASP A 81 2.316 2.918 4.689 1.00 0.00 C ATOM 649 C ASP A 81 3.058 1.592 4.833 1.00 0.00 C ATOM 650 O ASP A 81 2.855 0.855 5.796 1.00 0.00 O ATOM 651 CB ASP A 81 0.991 2.701 3.959 1.00 0.00 C ATOM 652 CG ASP A 81 0.164 3.982 3.990 1.00 0.00 C ATOM 653 OD1 ASP A 81 0.472 4.842 4.800 1.00 0.00 O ATOM 654 OD2 ASP A 81 -0.765 4.086 3.207 1.00 0.00 O ATOM 0 H ASP A 81 2.928 3.940 2.964 1.00 0.00 H new ATOM 0 HA ASP A 81 2.103 3.323 5.678 1.00 0.00 H new ATOM 0 HB2 ASP A 81 1.179 2.404 2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 81 0.436 1.889 4.428 1.00 0.00 H new ATOM 659 N GLY A 82 3.931 1.308 3.866 1.00 0.00 N ATOM 660 CA GLY A 82 4.717 0.079 3.888 1.00 0.00 C ATOM 661 C GLY A 82 3.885 -1.126 3.461 1.00 0.00 C ATOM 662 O GLY A 82 4.236 -2.266 3.764 1.00 0.00 O ATOM 0 H GLY A 82 4.110 1.910 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 82 5.575 0.183 3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.109 -0.086 4.892 1.00 0.00 H new ATOM 666 N ARG A 83 2.782 -0.875 2.763 1.00 0.00 N ATOM 667 CA ARG A 83 1.925 -1.975 2.316 1.00 0.00 C ATOM 668 C ARG A 83 2.663 -2.881 1.340 1.00 0.00 C ATOM 669 O ARG A 83 2.585 -4.106 1.437 1.00 0.00 O ATOM 670 CB ARG A 83 0.667 -1.429 1.639 1.00 0.00 C ATOM 671 CG ARG A 83 -0.246 -0.794 2.686 1.00 0.00 C ATOM 672 CD ARG A 83 -1.455 -0.162 1.994 1.00 0.00 C ATOM 673 NE ARG A 83 -2.215 -1.182 1.278 1.00 0.00 N ATOM 674 CZ ARG A 83 -3.085 -1.963 1.909 1.00 0.00 C ATOM 675 NH1 ARG A 83 -3.750 -2.867 1.245 1.00 0.00 N ATOM 676 NH2 ARG A 83 -3.277 -1.822 3.193 1.00 0.00 N ATOM 0 H ARG A 83 2.463 0.057 2.498 1.00 0.00 H new ATOM 0 HA ARG A 83 1.645 -2.555 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 83 0.939 -0.691 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 83 0.141 -2.233 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -0.576 -1.548 3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 83 0.300 -0.038 3.249 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -2.092 0.326 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -1.124 0.610 1.299 1.00 0.00 H new ATOM 0 HE ARG A 83 -2.075 -1.297 0.274 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -3.602 -2.974 0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -4.418 -3.467 1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -2.759 -1.112 3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -3.945 -2.421 3.678 1.00 0.00 H new ATOM 690 N ILE A 84 3.363 -2.275 0.389 1.00 0.00 N ATOM 691 CA ILE A 84 4.091 -3.044 -0.611 1.00 0.00 C ATOM 692 C ILE A 84 5.166 -3.915 0.032 1.00 0.00 C ATOM 693 O ILE A 84 5.313 -3.943 1.253 1.00 0.00 O ATOM 694 CB ILE A 84 4.711 -2.114 -1.652 1.00 0.00 C ATOM 695 CG1 ILE A 84 5.537 -1.023 -0.956 1.00 0.00 C ATOM 696 CG2 ILE A 84 3.595 -1.468 -2.478 1.00 0.00 C ATOM 697 CD1 ILE A 84 6.342 -0.233 -1.998 1.00 0.00 C ATOM 0 H ILE A 84 3.442 -1.263 0.290 1.00 0.00 H new ATOM 0 HA ILE A 84 3.379 -3.703 -1.108 1.00 0.00 H new ATOM 0 HB ILE A 84 5.366 -2.689 -2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 84 4.878 -0.351 -0.406 1.00 0.00 H new ATOM 0 HG13 ILE A 84 6.211 -1.474 -0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 84 4.032 -0.803 -3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 84 3.017 -2.245 -2.979 1.00 0.00 H new ATOM 0 HG23 ILE A 84 2.940 -0.896 -1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 84 6.926 0.540 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 84 7.013 -0.909 -2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 84 5.659 0.232 -2.709 1.00 0.00 H new ATOM 709 N THR A 85 5.895 -4.646 -0.805 1.00 0.00 N ATOM 710 CA THR A 85 6.936 -5.546 -0.321 1.00 0.00 C ATOM 711 C THR A 85 7.854 -4.856 0.685 1.00 0.00 C ATOM 712 O THR A 85 8.299 -3.727 0.479 1.00 0.00 O ATOM 713 CB THR A 85 7.761 -6.072 -1.498 1.00 0.00 C ATOM 714 OG1 THR A 85 9.134 -6.098 -1.138 1.00 0.00 O ATOM 715 CG2 THR A 85 7.563 -5.166 -2.714 1.00 0.00 C ATOM 0 H THR A 85 5.785 -4.633 -1.819 1.00 0.00 H new ATOM 0 HA THR A 85 6.447 -6.378 0.186 1.00 0.00 H new ATOM 0 HB THR A 85 7.433 -7.081 -1.748 1.00 0.00 H new ATOM 0 HG1 THR A 85 9.663 -6.436 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 85 8.152 -5.544 -3.549 1.00 0.00 H new ATOM 0 HG22 THR A 85 6.509 -5.153 -2.990 1.00 0.00 H new ATOM 0 HG23 THR A 85 7.887 -4.154 -2.470 1.00 0.00 H new ATOM 723 N GLU A 86 8.134 -5.571 1.770 1.00 0.00 N ATOM 724 CA GLU A 86 9.006 -5.065 2.826 1.00 0.00 C ATOM 725 C GLU A 86 10.443 -4.952 2.315 1.00 0.00 C ATOM 726 O GLU A 86 11.158 -4.003 2.637 1.00 0.00 O ATOM 727 CB GLU A 86 8.952 -6.012 4.033 1.00 0.00 C ATOM 728 CG GLU A 86 9.805 -5.461 5.181 1.00 0.00 C ATOM 729 CD GLU A 86 9.227 -4.139 5.671 1.00 0.00 C ATOM 730 OE1 GLU A 86 8.066 -3.886 5.399 1.00 0.00 O ATOM 731 OE2 GLU A 86 9.954 -3.398 6.314 1.00 0.00 O ATOM 0 H GLU A 86 7.768 -6.507 1.942 1.00 0.00 H new ATOM 0 HA GLU A 86 8.664 -4.075 3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 86 7.920 -6.133 4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 86 9.312 -7.000 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 86 9.836 -6.180 6.000 1.00 0.00 H new ATOM 0 HG3 GLU A 86 10.832 -5.316 4.845 1.00 0.00 H new ATOM 738 N GLU A 87 10.854 -5.945 1.531 1.00 0.00 N ATOM 739 CA GLU A 87 12.209 -5.980 0.988 1.00 0.00 C ATOM 740 C GLU A 87 12.475 -4.781 0.078 1.00 0.00 C ATOM 741 O GLU A 87 13.565 -4.208 0.101 1.00 0.00 O ATOM 742 CB GLU A 87 12.418 -7.275 0.200 1.00 0.00 C ATOM 743 CG GLU A 87 12.464 -8.458 1.168 1.00 0.00 C ATOM 744 CD GLU A 87 12.495 -9.769 0.390 1.00 0.00 C ATOM 745 OE1 GLU A 87 12.255 -9.729 -0.805 1.00 0.00 O ATOM 746 OE2 GLU A 87 12.757 -10.792 1.001 1.00 0.00 O ATOM 0 H GLU A 87 10.269 -6.735 1.258 1.00 0.00 H new ATOM 0 HA GLU A 87 12.908 -5.937 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 87 11.610 -7.411 -0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 87 13.346 -7.221 -0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 87 13.345 -8.383 1.805 1.00 0.00 H new ATOM 0 HG3 GLU A 87 11.594 -8.436 1.824 1.00 0.00 H new ATOM 753 N GLN A 88 11.483 -4.409 -0.722 1.00 0.00 N ATOM 754 CA GLN A 88 11.637 -3.279 -1.634 1.00 0.00 C ATOM 755 C GLN A 88 11.891 -1.991 -0.858 1.00 0.00 C ATOM 756 O GLN A 88 12.704 -1.160 -1.265 1.00 0.00 O ATOM 757 CB GLN A 88 10.380 -3.123 -2.491 1.00 0.00 C ATOM 758 CG GLN A 88 10.590 -1.997 -3.507 1.00 0.00 C ATOM 759 CD GLN A 88 9.392 -1.913 -4.447 1.00 0.00 C ATOM 760 OE1 GLN A 88 8.271 -2.243 -4.058 1.00 0.00 O ATOM 761 NE2 GLN A 88 9.562 -1.489 -5.669 1.00 0.00 N ATOM 0 H GLN A 88 10.572 -4.867 -0.759 1.00 0.00 H new ATOM 0 HA GLN A 88 12.494 -3.474 -2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 88 10.161 -4.057 -3.008 1.00 0.00 H new ATOM 0 HB3 GLN A 88 9.521 -2.900 -1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 88 10.723 -1.048 -2.988 1.00 0.00 H new ATOM 0 HG3 GLN A 88 11.500 -2.177 -4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 88 10.491 -1.216 -5.990 1.00 0.00 H new ATOM 0 HE22 GLN A 88 8.766 -1.430 -6.304 1.00 0.00 H new ATOM 770 N ALA A 89 11.189 -1.831 0.256 1.00 0.00 N ATOM 771 CA ALA A 89 11.339 -0.639 1.082 1.00 0.00 C ATOM 772 C ALA A 89 12.772 -0.509 1.589 1.00 0.00 C ATOM 773 O ALA A 89 13.318 0.593 1.652 1.00 0.00 O ATOM 774 CB ALA A 89 10.381 -0.706 2.272 1.00 0.00 C ATOM 0 H ALA A 89 10.512 -2.508 0.608 1.00 0.00 H new ATOM 0 HA ALA A 89 11.103 0.232 0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 89 10.499 0.188 2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 89 9.355 -0.765 1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 89 10.606 -1.589 2.871 1.00 0.00 H new ATOM 780 N LYS A 90 13.374 -1.636 1.954 1.00 0.00 N ATOM 781 CA LYS A 90 14.744 -1.627 2.459 1.00 0.00 C ATOM 782 C LYS A 90 15.704 -1.059 1.418 1.00 0.00 C ATOM 783 O LYS A 90 16.562 -0.237 1.740 1.00 0.00 O ATOM 784 CB LYS A 90 15.170 -3.051 2.830 1.00 0.00 C ATOM 785 CG LYS A 90 14.949 -3.303 4.330 1.00 0.00 C ATOM 786 CD LYS A 90 13.459 -3.190 4.679 1.00 0.00 C ATOM 787 CE LYS A 90 13.296 -3.142 6.198 1.00 0.00 C ATOM 788 NZ LYS A 90 13.738 -4.438 6.786 1.00 0.00 N ATOM 0 H LYS A 90 12.941 -2.559 1.911 1.00 0.00 H new ATOM 0 HA LYS A 90 14.779 -0.992 3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 90 14.599 -3.772 2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 90 16.221 -3.200 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 90 15.317 -4.294 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 90 15.521 -2.582 4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 90 13.036 -2.292 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 90 12.913 -4.040 4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 90 13.884 -2.323 6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 90 12.255 -2.949 6.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 13.457 -4.479 7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 13.293 -5.223 6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 14.772 -4.517 6.713 1.00 0.00 H new ATOM 802 N ALA A 91 15.555 -1.495 0.172 1.00 0.00 N ATOM 803 CA ALA A 91 16.418 -1.009 -0.898 1.00 0.00 C ATOM 804 C ALA A 91 16.241 0.494 -1.075 1.00 0.00 C ATOM 805 O ALA A 91 17.210 1.228 -1.272 1.00 0.00 O ATOM 806 CB ALA A 91 16.081 -1.724 -2.208 1.00 0.00 C ATOM 0 H ALA A 91 14.854 -2.176 -0.120 1.00 0.00 H new ATOM 0 HA ALA A 91 17.454 -1.216 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 91 16.730 -1.355 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA A 91 16.231 -2.797 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 91 15.041 -1.531 -2.471 1.00 0.00 H new ATOM 812 N TYR A 92 14.993 0.942 -0.998 1.00 0.00 N ATOM 813 CA TYR A 92 14.686 2.359 -1.145 1.00 0.00 C ATOM 814 C TYR A 92 15.392 3.176 -0.067 1.00 0.00 C ATOM 815 O TYR A 92 16.026 4.191 -0.357 1.00 0.00 O ATOM 816 CB TYR A 92 13.176 2.578 -1.047 1.00 0.00 C ATOM 817 CG TYR A 92 12.874 4.056 -1.107 1.00 0.00 C ATOM 818 CD1 TYR A 92 12.897 4.725 -2.337 1.00 0.00 C ATOM 819 CD2 TYR A 92 12.573 4.758 0.066 1.00 0.00 C ATOM 820 CE1 TYR A 92 12.617 6.095 -2.394 1.00 0.00 C ATOM 821 CE2 TYR A 92 12.293 6.128 0.009 1.00 0.00 C ATOM 822 CZ TYR A 92 12.315 6.797 -1.220 1.00 0.00 C ATOM 823 OH TYR A 92 12.041 8.148 -1.275 1.00 0.00 O ATOM 0 H TYR A 92 14.181 0.347 -0.835 1.00 0.00 H new ATOM 0 HA TYR A 92 15.038 2.688 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 92 12.670 2.060 -1.861 1.00 0.00 H new ATOM 0 HB3 TYR A 92 12.797 2.156 -0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 92 13.131 4.184 -3.242 1.00 0.00 H new ATOM 0 HD2 TYR A 92 12.557 4.242 1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 92 12.634 6.611 -3.343 1.00 0.00 H new ATOM 0 HE2 TYR A 92 12.060 6.669 0.914 1.00 0.00 H new ATOM 0 HH TYR A 92 11.851 8.480 -0.373 1.00 0.00 H new