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+ -162:sc= -0.0531 (180deg=-0.541) USER MOD Single : A 60 SER OG : rot -63:sc= 1.13 USER MOD Single : A 61 GLN : amide:sc= -0.0487 K(o=-0.049,f=-1.5!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -157:sc= -0.0899 (180deg=-0.775) USER MOD Single : A 70 ASN : amide:sc= -1.92! C(o=-1.9!,f=-3.5!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.464 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 85 THR OG1 : rot -169:sc= -1.82 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 90 LYS NZ :NH3+ -137:sc= -3.16! (180deg=-9.17!) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -33.565 3.008 1.340 1.00 0.00 N ATOM 214 CA VAL A 54 -33.436 3.533 -0.013 1.00 0.00 C ATOM 215 C VAL A 54 -32.340 2.794 -0.775 1.00 0.00 C ATOM 216 O VAL A 54 -31.227 2.623 -0.277 1.00 0.00 O ATOM 217 CB VAL A 54 -33.108 5.028 0.035 1.00 0.00 C ATOM 218 CG1 VAL A 54 -32.876 5.549 -1.384 1.00 0.00 C ATOM 219 CG2 VAL A 54 -34.275 5.784 0.672 1.00 0.00 C ATOM 0 HA VAL A 54 -34.384 3.385 -0.530 1.00 0.00 H new ATOM 0 HB VAL A 54 -32.206 5.182 0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -32.643 6.613 -1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -32.044 5.011 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -33.776 5.395 -1.980 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -34.043 6.848 0.707 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -35.176 5.628 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -34.438 5.415 1.684 1.00 0.00 H new ATOM 229 N VAL A 55 -32.672 2.352 -1.984 1.00 0.00 N ATOM 230 CA VAL A 55 -31.721 1.624 -2.817 1.00 0.00 C ATOM 231 C VAL A 55 -30.509 2.488 -3.151 1.00 0.00 C ATOM 232 O VAL A 55 -29.378 2.015 -3.121 1.00 0.00 O ATOM 233 CB VAL A 55 -32.401 1.176 -4.112 1.00 0.00 C ATOM 234 CG1 VAL A 55 -31.350 0.617 -5.073 1.00 0.00 C ATOM 235 CG2 VAL A 55 -33.429 0.088 -3.796 1.00 0.00 C ATOM 0 H VAL A 55 -33.590 2.485 -2.408 1.00 0.00 H new ATOM 0 HA VAL A 55 -31.380 0.752 -2.259 1.00 0.00 H new ATOM 0 HB VAL A 55 -32.900 2.028 -4.574 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -31.834 0.298 -5.996 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -30.615 1.390 -5.298 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -30.851 -0.235 -4.611 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -33.915 -0.232 -4.718 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -32.928 -0.763 -3.335 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -34.178 0.483 -3.110 1.00 0.00 H new ATOM 245 N LYS A 56 -30.754 3.749 -3.483 1.00 0.00 N ATOM 246 CA LYS A 56 -29.672 4.666 -3.834 1.00 0.00 C ATOM 247 C LYS A 56 -28.691 4.829 -2.673 1.00 0.00 C ATOM 248 O LYS A 56 -27.478 4.885 -2.874 1.00 0.00 O ATOM 249 CB LYS A 56 -30.255 6.029 -4.217 1.00 0.00 C ATOM 250 CG LYS A 56 -29.131 6.980 -4.641 1.00 0.00 C ATOM 251 CD LYS A 56 -29.734 8.318 -5.072 1.00 0.00 C ATOM 252 CE LYS A 56 -28.616 9.259 -5.524 1.00 0.00 C ATOM 253 NZ LYS A 56 -27.711 9.545 -4.374 1.00 0.00 N ATOM 0 H LYS A 56 -31.687 4.161 -3.517 1.00 0.00 H new ATOM 0 HA LYS A 56 -29.129 4.248 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -30.970 5.912 -5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -30.800 6.451 -3.373 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -28.436 7.131 -3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -28.561 6.544 -5.461 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -30.445 8.164 -5.884 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -30.287 8.763 -4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -28.053 8.806 -6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -29.040 10.187 -5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -27.148 10.396 -4.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -28.278 9.703 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -27.074 8.737 -4.224 1.00 0.00 H new ATOM 267 N VAL A 57 -29.226 4.921 -1.461 1.00 0.00 N ATOM 268 CA VAL A 57 -28.398 5.099 -0.269 1.00 0.00 C ATOM 269 C VAL A 57 -27.433 3.929 -0.070 1.00 0.00 C ATOM 270 O VAL A 57 -26.278 4.131 0.308 1.00 0.00 O ATOM 271 CB VAL A 57 -29.288 5.242 0.966 1.00 0.00 C ATOM 272 CG1 VAL A 57 -28.423 5.188 2.226 1.00 0.00 C ATOM 273 CG2 VAL A 57 -30.020 6.584 0.910 1.00 0.00 C ATOM 0 H VAL A 57 -30.228 4.876 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 57 -27.807 6.004 -0.409 1.00 0.00 H new ATOM 0 HB VAL A 57 -30.014 4.430 0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -29.057 5.290 3.107 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -27.897 4.234 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -27.698 6.001 2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -30.655 6.689 1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -29.292 7.395 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -30.635 6.626 0.011 1.00 0.00 H new ATOM 283 N VAL A 58 -27.910 2.711 -0.299 1.00 0.00 N ATOM 284 CA VAL A 58 -27.072 1.529 -0.110 1.00 0.00 C ATOM 285 C VAL A 58 -25.685 1.744 -0.710 1.00 0.00 C ATOM 286 O VAL A 58 -24.733 1.048 -0.358 1.00 0.00 O ATOM 287 CB VAL A 58 -27.726 0.305 -0.761 1.00 0.00 C ATOM 288 CG1 VAL A 58 -27.356 0.234 -2.248 1.00 0.00 C ATOM 289 CG2 VAL A 58 -27.239 -0.964 -0.058 1.00 0.00 C ATOM 0 H VAL A 58 -28.861 2.515 -0.612 1.00 0.00 H new ATOM 0 HA VAL A 58 -26.968 1.358 0.961 1.00 0.00 H new ATOM 0 HB VAL A 58 -28.809 0.390 -0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -27.827 -0.640 -2.699 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -27.704 1.135 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -26.274 0.156 -2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -27.703 -1.836 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -26.155 -1.038 -0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -27.512 -0.923 0.997 1.00 0.00 H new ATOM 299 N GLU A 59 -25.579 2.708 -1.620 1.00 0.00 N ATOM 300 CA GLU A 59 -24.300 2.996 -2.260 1.00 0.00 C ATOM 301 C GLU A 59 -23.273 3.444 -1.226 1.00 0.00 C ATOM 302 O GLU A 59 -22.108 3.053 -1.287 1.00 0.00 O ATOM 303 CB GLU A 59 -24.479 4.093 -3.313 1.00 0.00 C ATOM 304 CG GLU A 59 -25.274 3.542 -4.497 1.00 0.00 C ATOM 305 CD GLU A 59 -25.601 4.667 -5.474 1.00 0.00 C ATOM 306 OE1 GLU A 59 -25.411 5.816 -5.109 1.00 0.00 O ATOM 307 OE2 GLU A 59 -26.039 4.363 -6.571 1.00 0.00 O ATOM 0 H GLU A 59 -26.353 3.296 -1.928 1.00 0.00 H new ATOM 0 HA GLU A 59 -23.942 2.086 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -24.999 4.947 -2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -23.506 4.450 -3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.699 2.766 -5.002 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -26.194 3.077 -4.143 1.00 0.00 H new ATOM 314 N SER A 60 -23.712 4.264 -0.276 1.00 0.00 N ATOM 315 CA SER A 60 -22.816 4.748 0.767 1.00 0.00 C ATOM 316 C SER A 60 -22.315 3.582 1.613 1.00 0.00 C ATOM 317 O SER A 60 -21.153 3.544 2.013 1.00 0.00 O ATOM 318 CB SER A 60 -23.543 5.756 1.658 1.00 0.00 C ATOM 319 OG SER A 60 -24.628 5.108 2.309 1.00 0.00 O ATOM 0 H SER A 60 -24.671 4.604 -0.207 1.00 0.00 H new ATOM 0 HA SER A 60 -21.964 5.237 0.295 1.00 0.00 H new ATOM 0 HB2 SER A 60 -22.855 6.169 2.396 1.00 0.00 H new ATOM 0 HB3 SER A 60 -23.908 6.591 1.060 1.00 0.00 H new ATOM 0 HG SER A 60 -25.275 4.801 1.640 1.00 0.00 H new ATOM 325 N GLN A 61 -23.204 2.629 1.872 1.00 0.00 N ATOM 326 CA GLN A 61 -22.853 1.453 2.661 1.00 0.00 C ATOM 327 C GLN A 61 -21.913 0.544 1.876 1.00 0.00 C ATOM 328 O GLN A 61 -21.108 -0.186 2.455 1.00 0.00 O ATOM 329 CB GLN A 61 -24.118 0.680 3.038 1.00 0.00 C ATOM 330 CG GLN A 61 -24.929 1.490 4.051 1.00 0.00 C ATOM 331 CD GLN A 61 -26.287 0.836 4.277 1.00 0.00 C ATOM 332 OE1 GLN A 61 -26.821 0.186 3.378 1.00 0.00 O ATOM 333 NE2 GLN A 61 -26.882 0.968 5.431 1.00 0.00 N ATOM 0 H GLN A 61 -24.171 2.647 1.548 1.00 0.00 H new ATOM 0 HA GLN A 61 -22.347 1.784 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -24.717 0.486 2.148 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -23.852 -0.289 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -24.387 1.555 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -25.063 2.509 3.689 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -26.438 1.507 6.175 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -27.791 0.532 5.589 1.00 0.00 H new ATOM 342 N ALA A 62 -22.024 0.598 0.554 1.00 0.00 N ATOM 343 CA ALA A 62 -21.186 -0.220 -0.314 1.00 0.00 C ATOM 344 C ALA A 62 -19.711 0.128 -0.131 1.00 0.00 C ATOM 345 O ALA A 62 -18.851 -0.752 -0.135 1.00 0.00 O ATOM 346 CB ALA A 62 -21.582 -0.005 -1.776 1.00 0.00 C ATOM 0 H ALA A 62 -22.685 1.198 0.061 1.00 0.00 H new ATOM 0 HA ALA A 62 -21.335 -1.265 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -20.951 -0.620 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -22.626 -0.287 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -21.452 1.045 -2.038 1.00 0.00 H new ATOM 352 N GLU A 63 -19.425 1.417 0.021 1.00 0.00 N ATOM 353 CA GLU A 63 -18.048 1.866 0.193 1.00 0.00 C ATOM 354 C GLU A 63 -17.434 1.252 1.447 1.00 0.00 C ATOM 355 O GLU A 63 -16.295 0.785 1.422 1.00 0.00 O ATOM 356 CB GLU A 63 -18.011 3.395 0.292 1.00 0.00 C ATOM 357 CG GLU A 63 -16.560 3.873 0.415 1.00 0.00 C ATOM 358 CD GLU A 63 -16.514 5.397 0.435 1.00 0.00 C ATOM 359 OE1 GLU A 63 -17.570 6.003 0.355 1.00 0.00 O ATOM 360 OE2 GLU A 63 -15.424 5.936 0.529 1.00 0.00 O ATOM 0 H GLU A 63 -20.121 2.163 0.029 1.00 0.00 H new ATOM 0 HA GLU A 63 -17.467 1.543 -0.671 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -18.475 3.837 -0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -18.587 3.727 1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.113 3.475 1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.971 3.494 -0.420 1.00 0.00 H new ATOM 367 N LEU A 64 -18.191 1.248 2.540 1.00 0.00 N ATOM 368 CA LEU A 64 -17.699 0.681 3.790 1.00 0.00 C ATOM 369 C LEU A 64 -17.428 -0.811 3.630 1.00 0.00 C ATOM 370 O LEU A 64 -16.436 -1.331 4.141 1.00 0.00 O ATOM 371 CB LEU A 64 -18.721 0.900 4.908 1.00 0.00 C ATOM 372 CG LEU A 64 -18.593 2.328 5.444 1.00 0.00 C ATOM 373 CD1 LEU A 64 -18.801 3.323 4.301 1.00 0.00 C ATOM 374 CD2 LEU A 64 -19.654 2.562 6.522 1.00 0.00 C ATOM 0 H LEU A 64 -19.137 1.627 2.586 1.00 0.00 H new ATOM 0 HA LEU A 64 -16.768 1.184 4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -19.730 0.731 4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -18.556 0.182 5.712 1.00 0.00 H new ATOM 0 HG LEU A 64 -17.600 2.469 5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -18.710 4.340 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -18.048 3.155 3.531 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -19.794 3.184 3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -19.565 3.578 6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -20.646 2.422 6.093 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -19.508 1.853 7.337 1.00 0.00 H new ATOM 386 N TYR A 65 -18.315 -1.495 2.915 1.00 0.00 N ATOM 387 CA TYR A 65 -18.163 -2.928 2.695 1.00 0.00 C ATOM 388 C TYR A 65 -16.854 -3.226 1.972 1.00 0.00 C ATOM 389 O TYR A 65 -16.097 -4.110 2.376 1.00 0.00 O ATOM 390 CB TYR A 65 -19.337 -3.454 1.866 1.00 0.00 C ATOM 391 CG TYR A 65 -19.121 -4.917 1.563 1.00 0.00 C ATOM 392 CD1 TYR A 65 -19.374 -5.881 2.546 1.00 0.00 C ATOM 393 CD2 TYR A 65 -18.670 -5.312 0.298 1.00 0.00 C ATOM 394 CE1 TYR A 65 -19.175 -7.239 2.265 1.00 0.00 C ATOM 395 CE2 TYR A 65 -18.471 -6.668 0.015 1.00 0.00 C ATOM 396 CZ TYR A 65 -18.724 -7.632 0.999 1.00 0.00 C ATOM 397 OH TYR A 65 -18.527 -8.969 0.721 1.00 0.00 O ATOM 0 H TYR A 65 -19.141 -1.083 2.481 1.00 0.00 H new ATOM 0 HA TYR A 65 -18.149 -3.426 3.665 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -20.271 -3.318 2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -19.424 -2.888 0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -19.723 -5.578 3.522 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -18.475 -4.569 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -19.369 -7.982 3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -18.123 -6.971 -0.961 1.00 0.00 H new ATOM 0 HH TYR A 65 -18.214 -9.068 -0.202 1.00 0.00 H new ATOM 407 N SER A 66 -16.594 -2.487 0.899 1.00 0.00 N ATOM 408 CA SER A 66 -15.376 -2.688 0.121 1.00 0.00 C ATOM 409 C SER A 66 -14.136 -2.418 0.971 1.00 0.00 C ATOM 410 O SER A 66 -13.146 -3.145 0.881 1.00 0.00 O ATOM 411 CB SER A 66 -15.375 -1.756 -1.091 1.00 0.00 C ATOM 412 OG SER A 66 -16.424 -2.132 -1.973 1.00 0.00 O ATOM 0 H SER A 66 -17.205 -1.749 0.550 1.00 0.00 H new ATOM 0 HA SER A 66 -15.351 -3.725 -0.212 1.00 0.00 H new ATOM 0 HB2 SER A 66 -15.507 -0.723 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.415 -1.810 -1.605 1.00 0.00 H new ATOM 0 HG SER A 66 -16.427 -1.535 -2.750 1.00 0.00 H new ATOM 418 N LEU A 67 -14.192 -1.374 1.791 1.00 0.00 N ATOM 419 CA LEU A 67 -13.057 -1.031 2.644 1.00 0.00 C ATOM 420 C LEU A 67 -12.764 -2.153 3.634 1.00 0.00 C ATOM 421 O LEU A 67 -11.607 -2.490 3.877 1.00 0.00 O ATOM 422 CB LEU A 67 -13.347 0.264 3.406 1.00 0.00 C ATOM 423 CG LEU A 67 -13.343 1.451 2.434 1.00 0.00 C ATOM 424 CD1 LEU A 67 -13.847 2.701 3.155 1.00 0.00 C ATOM 425 CD2 LEU A 67 -11.923 1.707 1.909 1.00 0.00 C ATOM 0 H LEU A 67 -14.999 -0.757 1.884 1.00 0.00 H new ATOM 0 HA LEU A 67 -12.183 -0.891 2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -14.313 0.194 3.905 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -12.597 0.416 4.183 1.00 0.00 H new ATOM 0 HG LEU A 67 -13.996 1.219 1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -13.844 3.545 2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -14.862 2.529 3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -13.195 2.921 4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -11.936 2.552 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -11.261 1.931 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -11.562 0.820 1.388 1.00 0.00 H new ATOM 437 N GLU A 68 -13.817 -2.736 4.198 1.00 0.00 N ATOM 438 CA GLU A 68 -13.648 -3.826 5.154 1.00 0.00 C ATOM 439 C GLU A 68 -13.030 -5.044 4.473 1.00 0.00 C ATOM 440 O GLU A 68 -12.187 -5.730 5.051 1.00 0.00 O ATOM 441 CB GLU A 68 -14.999 -4.208 5.761 1.00 0.00 C ATOM 442 CG GLU A 68 -15.498 -3.071 6.657 1.00 0.00 C ATOM 443 CD GLU A 68 -14.631 -2.975 7.908 1.00 0.00 C ATOM 444 OE1 GLU A 68 -13.913 -3.922 8.181 1.00 0.00 O ATOM 445 OE2 GLU A 68 -14.700 -1.954 8.574 1.00 0.00 O ATOM 0 H GLU A 68 -14.786 -2.476 4.013 1.00 0.00 H new ATOM 0 HA GLU A 68 -12.980 -3.487 5.946 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -15.722 -4.405 4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -14.902 -5.126 6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -15.470 -2.128 6.112 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -16.537 -3.246 6.937 1.00 0.00 H new ATOM 452 N LYS A 69 -13.460 -5.303 3.244 1.00 0.00 N ATOM 453 CA LYS A 69 -12.957 -6.441 2.484 1.00 0.00 C ATOM 454 C LYS A 69 -11.491 -6.229 2.107 1.00 0.00 C ATOM 455 O LYS A 69 -10.719 -7.184 2.037 1.00 0.00 O ATOM 456 CB LYS A 69 -13.801 -6.649 1.221 1.00 0.00 C ATOM 457 CG LYS A 69 -13.471 -8.003 0.577 1.00 0.00 C ATOM 458 CD LYS A 69 -14.297 -9.116 1.231 1.00 0.00 C ATOM 459 CE LYS A 69 -14.006 -10.443 0.529 1.00 0.00 C ATOM 460 NZ LYS A 69 -14.405 -10.346 -0.904 1.00 0.00 N ATOM 0 H LYS A 69 -14.155 -4.741 2.753 1.00 0.00 H new ATOM 0 HA LYS A 69 -13.029 -7.332 3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -14.861 -6.607 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -13.610 -5.845 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -13.680 -7.966 -0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -12.408 -8.217 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -14.052 -9.191 2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -15.360 -8.882 1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -12.946 -10.683 0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -14.552 -11.251 1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -14.581 -11.299 -1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -15.271 -9.776 -0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -13.641 -9.895 -1.447 1.00 0.00 H new ATOM 474 N ASN A 70 -11.118 -4.975 1.856 1.00 0.00 N ATOM 475 CA ASN A 70 -9.742 -4.659 1.477 1.00 0.00 C ATOM 476 C ASN A 70 -9.331 -5.441 0.235 1.00 0.00 C ATOM 477 O ASN A 70 -8.276 -6.075 0.208 1.00 0.00 O ATOM 478 CB ASN A 70 -8.784 -4.989 2.627 1.00 0.00 C ATOM 479 CG ASN A 70 -9.153 -4.182 3.866 1.00 0.00 C ATOM 480 OD1 ASN A 70 -9.303 -2.963 3.791 1.00 0.00 O ATOM 481 ND2 ASN A 70 -9.306 -4.792 5.009 1.00 0.00 N ATOM 0 H ASN A 70 -11.742 -4.169 1.907 1.00 0.00 H new ATOM 0 HA ASN A 70 -9.689 -3.593 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -8.827 -6.055 2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.759 -4.767 2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -9.551 -4.258 5.843 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -9.181 -5.803 5.068 1.00 0.00 H new ATOM 488 N GLU A 71 -10.175 -5.397 -0.790 1.00 0.00 N ATOM 489 CA GLU A 71 -9.893 -6.109 -2.031 1.00 0.00 C ATOM 490 C GLU A 71 -8.597 -5.601 -2.653 1.00 0.00 C ATOM 491 O GLU A 71 -7.799 -6.382 -3.170 1.00 0.00 O ATOM 492 CB GLU A 71 -11.039 -5.901 -3.023 1.00 0.00 C ATOM 493 CG GLU A 71 -12.286 -6.628 -2.523 1.00 0.00 C ATOM 494 CD GLU A 71 -13.458 -6.358 -3.459 1.00 0.00 C ATOM 495 OE1 GLU A 71 -13.317 -5.511 -4.326 1.00 0.00 O ATOM 496 OE2 GLU A 71 -14.483 -7.001 -3.295 1.00 0.00 O ATOM 0 H GLU A 71 -11.054 -4.880 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 71 -9.791 -7.170 -1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -11.247 -4.837 -3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -10.756 -6.277 -4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -12.094 -7.700 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -12.531 -6.295 -1.515 1.00 0.00 H new ATOM 503 N ASP A 72 -8.390 -4.289 -2.592 1.00 0.00 N ATOM 504 CA ASP A 72 -7.180 -3.694 -3.145 1.00 0.00 C ATOM 505 C ASP A 72 -5.968 -4.090 -2.310 1.00 0.00 C ATOM 506 O ASP A 72 -6.063 -4.219 -1.089 1.00 0.00 O ATOM 507 CB ASP A 72 -7.310 -2.169 -3.170 1.00 0.00 C ATOM 508 CG ASP A 72 -8.305 -1.748 -4.246 1.00 0.00 C ATOM 509 OD1 ASP A 72 -8.651 -2.583 -5.066 1.00 0.00 O ATOM 510 OD2 ASP A 72 -8.705 -0.595 -4.235 1.00 0.00 O ATOM 0 H ASP A 72 -9.038 -3.624 -2.169 1.00 0.00 H new ATOM 0 HA ASP A 72 -7.046 -4.061 -4.163 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -7.641 -1.808 -2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -6.338 -1.716 -3.365 1.00 0.00 H new ATOM 515 N ALA A 73 -4.831 -4.278 -2.969 1.00 0.00 N ATOM 516 CA ALA A 73 -3.613 -4.656 -2.264 1.00 0.00 C ATOM 517 C ALA A 73 -3.178 -3.542 -1.317 1.00 0.00 C ATOM 518 O ALA A 73 -3.246 -2.363 -1.662 1.00 0.00 O ATOM 519 CB ALA A 73 -2.495 -4.941 -3.267 1.00 0.00 C ATOM 0 H ALA A 73 -4.727 -4.176 -3.979 1.00 0.00 H new ATOM 0 HA ALA A 73 -3.815 -5.556 -1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -1.589 -5.223 -2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -2.796 -5.756 -3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -2.303 -4.048 -3.861 1.00 0.00 H new ATOM 525 N SER A 74 -2.729 -3.927 -0.126 1.00 0.00 N ATOM 526 CA SER A 74 -2.281 -2.953 0.866 1.00 0.00 C ATOM 527 C SER A 74 -0.770 -3.040 1.045 1.00 0.00 C ATOM 528 O SER A 74 -0.148 -4.021 0.657 1.00 0.00 O ATOM 529 CB SER A 74 -2.968 -3.211 2.206 1.00 0.00 C ATOM 530 OG SER A 74 -2.462 -4.416 2.764 1.00 0.00 O ATOM 0 H SER A 74 -2.666 -4.899 0.175 1.00 0.00 H new ATOM 0 HA SER A 74 -2.544 -1.956 0.514 1.00 0.00 H new ATOM 0 HB2 SER A 74 -2.790 -2.378 2.886 1.00 0.00 H new ATOM 0 HB3 SER A 74 -4.047 -3.285 2.067 1.00 0.00 H new ATOM 0 HG SER A 74 -2.898 -4.586 3.625 1.00 0.00 H new ATOM 536 N LEU A 75 -0.186 -2.005 1.632 1.00 0.00 N ATOM 537 CA LEU A 75 1.259 -1.988 1.833 1.00 0.00 C ATOM 538 C LEU A 75 1.694 -3.320 2.428 1.00 0.00 C ATOM 539 O LEU A 75 2.676 -3.916 1.984 1.00 0.00 O ATOM 540 CB LEU A 75 1.649 -0.843 2.777 1.00 0.00 C ATOM 541 CG LEU A 75 3.168 -0.819 2.990 1.00 0.00 C ATOM 542 CD1 LEU A 75 3.879 -0.593 1.654 1.00 0.00 C ATOM 543 CD2 LEU A 75 3.524 0.320 3.948 1.00 0.00 C ATOM 0 H LEU A 75 -0.678 -1.179 1.973 1.00 0.00 H new ATOM 0 HA LEU A 75 1.756 -1.833 0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 75 1.319 0.109 2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 75 1.143 -0.965 3.735 1.00 0.00 H new ATOM 0 HG LEU A 75 3.487 -1.773 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 75 4.957 -0.577 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.626 -1.400 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.561 0.359 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 75 4.603 0.341 4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.200 1.269 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.023 0.162 4.903 1.00 0.00 H new ATOM 555 N ARG A 76 0.960 -3.788 3.428 1.00 0.00 N ATOM 556 CA ARG A 76 1.295 -5.057 4.056 1.00 0.00 C ATOM 557 C ARG A 76 1.239 -6.180 3.024 1.00 0.00 C ATOM 558 O ARG A 76 2.103 -7.058 3.008 1.00 0.00 O ATOM 559 CB ARG A 76 0.316 -5.356 5.193 1.00 0.00 C ATOM 560 CG ARG A 76 0.555 -4.380 6.346 1.00 0.00 C ATOM 561 CD ARG A 76 -0.547 -4.545 7.393 1.00 0.00 C ATOM 562 NE ARG A 76 -1.827 -4.110 6.849 1.00 0.00 N ATOM 563 CZ ARG A 76 -2.948 -4.222 7.553 1.00 0.00 C ATOM 564 NH1 ARG A 76 -4.082 -3.826 7.044 1.00 0.00 N ATOM 565 NH2 ARG A 76 -2.915 -4.726 8.756 1.00 0.00 N ATOM 0 H ARG A 76 0.143 -3.317 3.816 1.00 0.00 H new ATOM 0 HA ARG A 76 2.304 -4.991 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.710 -5.268 4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 76 0.446 -6.382 5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 76 1.530 -4.565 6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 76 0.566 -3.356 5.973 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.611 -5.588 7.703 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.304 -3.963 8.282 1.00 0.00 H new ATOM 0 HE ARG A 76 -1.863 -3.712 5.910 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -4.109 -3.430 6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -4.942 -3.913 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -2.029 -5.034 9.156 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -3.776 -4.812 9.297 1.00 0.00 H new ATOM 579 N LYS A 77 0.235 -6.142 2.147 1.00 0.00 N ATOM 580 CA LYS A 77 0.117 -7.162 1.110 1.00 0.00 C ATOM 581 C LYS A 77 1.227 -6.969 0.082 1.00 0.00 C ATOM 582 O LYS A 77 1.965 -7.900 -0.239 1.00 0.00 O ATOM 583 CB LYS A 77 -1.244 -7.040 0.416 1.00 0.00 C ATOM 584 CG LYS A 77 -2.379 -7.212 1.434 1.00 0.00 C ATOM 585 CD LYS A 77 -2.614 -8.698 1.721 1.00 0.00 C ATOM 586 CE LYS A 77 -3.836 -8.853 2.630 1.00 0.00 C ATOM 587 NZ LYS A 77 -4.072 -10.299 2.903 1.00 0.00 N ATOM 0 H LYS A 77 -0.495 -5.429 2.134 1.00 0.00 H new ATOM 0 HA LYS A 77 0.204 -8.149 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -1.326 -6.068 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -1.330 -7.795 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.130 -6.691 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -3.293 -6.760 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -2.770 -9.240 0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.735 -9.131 2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -3.677 -8.317 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -4.713 -8.414 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -4.902 -10.405 3.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -4.241 -10.798 2.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -3.237 -10.704 3.373 1.00 0.00 H new ATOM 601 N LEU A 78 1.314 -5.748 -0.441 1.00 0.00 N ATOM 602 CA LEU A 78 2.309 -5.415 -1.454 1.00 0.00 C ATOM 603 C LEU A 78 3.634 -6.102 -1.146 1.00 0.00 C ATOM 604 O LEU A 78 4.266 -6.676 -2.033 1.00 0.00 O ATOM 605 CB LEU A 78 2.518 -3.894 -1.476 1.00 0.00 C ATOM 606 CG LEU A 78 1.279 -3.191 -2.056 1.00 0.00 C ATOM 607 CD1 LEU A 78 1.402 -1.681 -1.841 1.00 0.00 C ATOM 608 CD2 LEU A 78 1.150 -3.468 -3.559 1.00 0.00 C ATOM 0 H LEU A 78 0.706 -4.973 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 78 1.953 -5.758 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.710 -3.532 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 78 3.396 -3.650 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 78 0.396 -3.576 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 78 0.524 -1.182 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.473 -1.470 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 78 2.297 -1.314 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 78 0.267 -2.961 -3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 78 2.037 -3.099 -4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 78 1.055 -4.541 -3.724 1.00 0.00 H new ATOM 620 N GLN A 79 4.053 -6.043 0.112 1.00 0.00 N ATOM 621 CA GLN A 79 5.308 -6.672 0.509 1.00 0.00 C ATOM 622 C GLN A 79 5.220 -8.191 0.367 1.00 0.00 C ATOM 623 O GLN A 79 6.165 -8.834 -0.093 1.00 0.00 O ATOM 624 CB GLN A 79 5.649 -6.298 1.955 1.00 0.00 C ATOM 625 CG GLN A 79 7.078 -6.746 2.278 1.00 0.00 C ATOM 626 CD GLN A 79 7.424 -6.380 3.717 1.00 0.00 C ATOM 627 OE1 GLN A 79 6.623 -5.750 4.409 1.00 0.00 O ATOM 628 NE2 GLN A 79 8.576 -6.740 4.212 1.00 0.00 N ATOM 0 H GLN A 79 3.551 -5.573 0.866 1.00 0.00 H new ATOM 0 HA GLN A 79 6.098 -6.310 -0.149 1.00 0.00 H new ATOM 0 HB2 GLN A 79 5.554 -5.221 2.095 1.00 0.00 H new ATOM 0 HB3 GLN A 79 4.945 -6.771 2.639 1.00 0.00 H new ATOM 0 HG2 GLN A 79 7.172 -7.822 2.135 1.00 0.00 H new ATOM 0 HG3 GLN A 79 7.781 -6.271 1.594 1.00 0.00 H new ATOM 0 HE21 GLN A 79 9.238 -7.262 3.637 1.00 0.00 H new ATOM 0 HE22 GLN A 79 8.815 -6.500 5.174 1.00 0.00 H new ATOM 637 N ALA A 80 4.084 -8.756 0.756 1.00 0.00 N ATOM 638 CA ALA A 80 3.886 -10.199 0.660 1.00 0.00 C ATOM 639 C ALA A 80 3.556 -10.601 -0.776 1.00 0.00 C ATOM 640 O ALA A 80 3.605 -11.779 -1.128 1.00 0.00 O ATOM 641 CB ALA A 80 2.752 -10.633 1.589 1.00 0.00 C ATOM 0 H ALA A 80 3.290 -8.242 1.139 1.00 0.00 H new ATOM 0 HA ALA A 80 4.809 -10.695 0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 80 2.611 -11.711 1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 80 3.004 -10.373 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 80 1.832 -10.125 1.302 1.00 0.00 H new ATOM 647 N ASP A 81 3.203 -9.613 -1.591 1.00 0.00 N ATOM 648 CA ASP A 81 2.846 -9.873 -2.983 1.00 0.00 C ATOM 649 C ASP A 81 4.035 -9.661 -3.917 1.00 0.00 C ATOM 650 O ASP A 81 3.889 -9.743 -5.135 1.00 0.00 O ATOM 651 CB ASP A 81 1.698 -8.955 -3.407 1.00 0.00 C ATOM 652 CG ASP A 81 0.413 -9.359 -2.694 1.00 0.00 C ATOM 653 OD1 ASP A 81 0.381 -10.446 -2.142 1.00 0.00 O ATOM 654 OD2 ASP A 81 -0.521 -8.575 -2.710 1.00 0.00 O ATOM 0 H ASP A 81 3.156 -8.632 -1.316 1.00 0.00 H new ATOM 0 HA ASP A 81 2.536 -10.915 -3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 81 1.944 -7.920 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 81 1.557 -9.011 -4.486 1.00 0.00 H new ATOM 659 N GLY A 82 5.218 -9.425 -3.353 1.00 0.00 N ATOM 660 CA GLY A 82 6.415 -9.250 -4.170 1.00 0.00 C ATOM 661 C GLY A 82 6.446 -7.887 -4.853 1.00 0.00 C ATOM 662 O GLY A 82 7.362 -7.597 -5.622 1.00 0.00 O ATOM 0 H GLY A 82 5.372 -9.351 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 82 7.301 -9.362 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 82 6.457 -10.035 -4.925 1.00 0.00 H new ATOM 666 N ARG A 83 5.446 -7.057 -4.585 1.00 0.00 N ATOM 667 CA ARG A 83 5.393 -5.738 -5.209 1.00 0.00 C ATOM 668 C ARG A 83 6.552 -4.869 -4.735 1.00 0.00 C ATOM 669 O ARG A 83 7.192 -4.184 -5.534 1.00 0.00 O ATOM 670 CB ARG A 83 4.060 -5.064 -4.880 1.00 0.00 C ATOM 671 CG ARG A 83 2.917 -5.781 -5.613 1.00 0.00 C ATOM 672 CD ARG A 83 2.751 -5.206 -7.023 1.00 0.00 C ATOM 673 NE ARG A 83 1.653 -5.874 -7.712 1.00 0.00 N ATOM 674 CZ ARG A 83 0.396 -5.473 -7.552 1.00 0.00 C ATOM 675 NH1 ARG A 83 -0.572 -6.085 -8.179 1.00 0.00 N ATOM 676 NH2 ARG A 83 0.127 -4.467 -6.764 1.00 0.00 N ATOM 0 H ARG A 83 4.674 -7.266 -3.952 1.00 0.00 H new ATOM 0 HA ARG A 83 5.478 -5.860 -6.289 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.886 -5.089 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 83 4.091 -4.015 -5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 83 3.125 -6.849 -5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 83 1.988 -5.667 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 83 2.557 -4.135 -6.967 1.00 0.00 H new ATOM 0 HD3 ARG A 83 3.675 -5.333 -7.587 1.00 0.00 H new ATOM 0 HE ARG A 83 1.853 -6.663 -8.327 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -0.364 -6.873 -8.793 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -1.536 -5.776 -8.055 1.00 0.00 H new ATOM 0 HH21 ARG A 83 0.882 -3.989 -6.271 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -0.838 -4.159 -6.641 1.00 0.00 H new ATOM 690 N ILE A 84 6.832 -4.923 -3.437 1.00 0.00 N ATOM 691 CA ILE A 84 7.935 -4.157 -2.868 1.00 0.00 C ATOM 692 C ILE A 84 8.679 -5.016 -1.854 1.00 0.00 C ATOM 693 O ILE A 84 8.060 -5.768 -1.111 1.00 0.00 O ATOM 694 CB ILE A 84 7.414 -2.887 -2.180 1.00 0.00 C ATOM 695 CG1 ILE A 84 6.484 -3.264 -1.027 1.00 0.00 C ATOM 696 CG2 ILE A 84 6.619 -2.041 -3.174 1.00 0.00 C ATOM 697 CD1 ILE A 84 7.195 -3.045 0.309 1.00 0.00 C ATOM 0 H ILE A 84 6.314 -5.486 -2.762 1.00 0.00 H new ATOM 0 HA ILE A 84 8.610 -3.866 -3.673 1.00 0.00 H new ATOM 0 HB ILE A 84 8.269 -2.323 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 84 5.576 -2.662 -1.069 1.00 0.00 H new ATOM 0 HG13 ILE A 84 6.179 -4.306 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 84 6.254 -1.143 -2.677 1.00 0.00 H new ATOM 0 HG22 ILE A 84 7.262 -1.758 -4.007 1.00 0.00 H new ATOM 0 HG23 ILE A 84 5.773 -2.618 -3.548 1.00 0.00 H new ATOM 0 HD11 ILE A 84 6.526 -3.316 1.126 1.00 0.00 H new ATOM 0 HD12 ILE A 84 8.089 -3.666 0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 84 7.477 -1.996 0.403 1.00 0.00 H new ATOM 709 N THR A 85 10.001 -4.902 -1.819 1.00 0.00 N ATOM 710 CA THR A 85 10.793 -5.684 -0.868 1.00 0.00 C ATOM 711 C THR A 85 11.468 -4.773 0.148 1.00 0.00 C ATOM 712 O THR A 85 11.852 -3.649 -0.172 1.00 0.00 O ATOM 713 CB THR A 85 11.851 -6.509 -1.606 1.00 0.00 C ATOM 714 OG1 THR A 85 12.734 -5.640 -2.294 1.00 0.00 O ATOM 715 CG2 THR A 85 11.169 -7.439 -2.608 1.00 0.00 C ATOM 0 H THR A 85 10.543 -4.287 -2.426 1.00 0.00 H new ATOM 0 HA THR A 85 10.119 -6.359 -0.340 1.00 0.00 H new ATOM 0 HB THR A 85 12.413 -7.103 -0.885 1.00 0.00 H new ATOM 0 HG1 THR A 85 13.299 -6.162 -2.901 1.00 0.00 H new ATOM 0 HG21 THR A 85 11.924 -8.025 -3.132 1.00 0.00 H new ATOM 0 HG22 THR A 85 10.491 -8.109 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 85 10.605 -6.847 -3.328 1.00 0.00 H new ATOM 723 N GLU A 86 11.618 -5.270 1.370 1.00 0.00 N ATOM 724 CA GLU A 86 12.261 -4.492 2.421 1.00 0.00 C ATOM 725 C GLU A 86 13.705 -4.195 2.036 1.00 0.00 C ATOM 726 O GLU A 86 14.201 -3.088 2.243 1.00 0.00 O ATOM 727 CB GLU A 86 12.225 -5.269 3.741 1.00 0.00 C ATOM 728 CG GLU A 86 12.850 -4.426 4.855 1.00 0.00 C ATOM 729 CD GLU A 86 12.755 -5.170 6.183 1.00 0.00 C ATOM 730 OE1 GLU A 86 12.224 -6.268 6.188 1.00 0.00 O ATOM 731 OE2 GLU A 86 13.214 -4.629 7.176 1.00 0.00 O ATOM 0 H GLU A 86 11.307 -6.198 1.656 1.00 0.00 H new ATOM 0 HA GLU A 86 11.724 -3.552 2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 86 11.196 -5.522 3.997 1.00 0.00 H new ATOM 0 HB3 GLU A 86 12.767 -6.209 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.893 -4.214 4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 86 12.338 -3.467 4.928 1.00 0.00 H new ATOM 738 N GLU A 87 14.371 -5.195 1.469 1.00 0.00 N ATOM 739 CA GLU A 87 15.757 -5.028 1.057 1.00 0.00 C ATOM 740 C GLU A 87 15.865 -3.940 -0.008 1.00 0.00 C ATOM 741 O GLU A 87 16.745 -3.081 0.057 1.00 0.00 O ATOM 742 CB GLU A 87 16.300 -6.346 0.501 1.00 0.00 C ATOM 743 CG GLU A 87 16.460 -7.353 1.641 1.00 0.00 C ATOM 744 CD GLU A 87 16.834 -8.720 1.079 1.00 0.00 C ATOM 745 OE1 GLU A 87 16.738 -8.891 -0.125 1.00 0.00 O ATOM 746 OE2 GLU A 87 17.211 -9.577 1.861 1.00 0.00 O ATOM 0 H GLU A 87 13.978 -6.119 1.286 1.00 0.00 H new ATOM 0 HA GLU A 87 16.345 -4.734 1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 87 15.621 -6.741 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 87 17.260 -6.179 0.012 1.00 0.00 H new ATOM 0 HG2 GLU A 87 17.230 -7.012 2.333 1.00 0.00 H new ATOM 0 HG3 GLU A 87 15.531 -7.425 2.207 1.00 0.00 H new ATOM 753 N GLN A 88 14.956 -3.972 -0.980 1.00 0.00 N ATOM 754 CA GLN A 88 14.956 -2.970 -2.040 1.00 0.00 C ATOM 755 C GLN A 88 14.532 -1.612 -1.495 1.00 0.00 C ATOM 756 O GLN A 88 15.072 -0.579 -1.891 1.00 0.00 O ATOM 757 CB GLN A 88 14.013 -3.386 -3.172 1.00 0.00 C ATOM 758 CG GLN A 88 14.133 -2.394 -4.333 1.00 0.00 C ATOM 759 CD GLN A 88 13.199 -2.806 -5.466 1.00 0.00 C ATOM 760 OE1 GLN A 88 11.989 -2.908 -5.270 1.00 0.00 O ATOM 761 NE2 GLN A 88 13.694 -3.050 -6.649 1.00 0.00 N ATOM 0 H GLN A 88 14.219 -4.673 -1.055 1.00 0.00 H new ATOM 0 HA GLN A 88 15.970 -2.894 -2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.259 -4.392 -3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 88 12.985 -3.415 -2.810 1.00 0.00 H new ATOM 0 HG2 GLN A 88 13.884 -1.389 -3.992 1.00 0.00 H new ATOM 0 HG3 GLN A 88 15.162 -2.363 -4.691 1.00 0.00 H new ATOM 0 HE21 GLN A 88 14.698 -2.965 -6.809 1.00 0.00 H new ATOM 0 HE22 GLN A 88 13.077 -3.326 -7.413 1.00 0.00 H new ATOM 770 N ALA A 89 13.547 -1.618 -0.599 1.00 0.00 N ATOM 771 CA ALA A 89 13.046 -0.372 -0.030 1.00 0.00 C ATOM 772 C ALA A 89 14.164 0.374 0.697 1.00 0.00 C ATOM 773 O ALA A 89 14.348 1.575 0.498 1.00 0.00 O ATOM 774 CB ALA A 89 11.904 -0.675 0.947 1.00 0.00 C ATOM 0 H ALA A 89 13.086 -2.461 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 89 12.677 0.259 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 89 11.531 0.257 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 89 11.097 -1.181 0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 89 12.271 -1.317 1.748 1.00 0.00 H new ATOM 780 N LYS A 90 14.907 -0.338 1.536 1.00 0.00 N ATOM 781 CA LYS A 90 16.002 0.276 2.281 1.00 0.00 C ATOM 782 C LYS A 90 17.115 0.728 1.338 1.00 0.00 C ATOM 783 O LYS A 90 17.776 1.737 1.584 1.00 0.00 O ATOM 784 CB LYS A 90 16.564 -0.716 3.303 1.00 0.00 C ATOM 785 CG LYS A 90 15.905 -0.481 4.665 1.00 0.00 C ATOM 786 CD LYS A 90 14.383 -0.584 4.531 1.00 0.00 C ATOM 787 CE LYS A 90 13.784 -1.053 5.857 1.00 0.00 C ATOM 788 NZ LYS A 90 14.303 -2.411 6.184 1.00 0.00 N ATOM 0 H LYS A 90 14.774 -1.333 1.717 1.00 0.00 H new ATOM 0 HA LYS A 90 15.611 1.150 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 90 16.381 -1.738 2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 90 17.644 -0.596 3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 90 16.266 -1.215 5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 90 16.180 0.502 5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 90 13.966 0.384 4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 90 14.124 -1.283 3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 90 14.041 -0.353 6.652 1.00 0.00 H new ATOM 0 HE3 LYS A 90 12.696 -1.074 5.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 13.525 -3.005 6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 14.709 -2.842 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 15.038 -2.335 6.916 1.00 0.00 H new ATOM 802 N ALA A 91 17.320 -0.024 0.262 1.00 0.00 N ATOM 803 CA ALA A 91 18.360 0.315 -0.702 1.00 0.00 C ATOM 804 C ALA A 91 18.098 1.689 -1.312 1.00 0.00 C ATOM 805 O ALA A 91 19.019 2.488 -1.483 1.00 0.00 O ATOM 806 CB ALA A 91 18.408 -0.738 -1.812 1.00 0.00 C ATOM 0 H ALA A 91 16.786 -0.863 0.037 1.00 0.00 H new ATOM 0 HA ALA A 91 19.318 0.337 -0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 91 19.188 -0.477 -2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 91 18.626 -1.714 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 91 17.445 -0.774 -2.321 1.00 0.00 H new ATOM 812 N TYR A 92 16.837 1.960 -1.628 1.00 0.00 N ATOM 813 CA TYR A 92 16.462 3.245 -2.210 1.00 0.00 C ATOM 814 C TYR A 92 16.804 4.382 -1.250 1.00 0.00 C ATOM 815 O TYR A 92 17.396 5.387 -1.645 1.00 0.00 O ATOM 816 CB TYR A 92 14.963 3.264 -2.516 1.00 0.00 C ATOM 817 CG TYR A 92 14.578 4.621 -3.053 1.00 0.00 C ATOM 818 CD1 TYR A 92 14.855 4.950 -4.385 1.00 0.00 C ATOM 819 CD2 TYR A 92 13.943 5.551 -2.221 1.00 0.00 C ATOM 820 CE1 TYR A 92 14.498 6.209 -4.885 1.00 0.00 C ATOM 821 CE2 TYR A 92 13.586 6.808 -2.720 1.00 0.00 C ATOM 822 CZ TYR A 92 13.864 7.138 -4.052 1.00 0.00 C ATOM 823 OH TYR A 92 13.510 8.378 -4.543 1.00 0.00 O ATOM 0 H TYR A 92 16.061 1.312 -1.493 1.00 0.00 H new ATOM 0 HA TYR A 92 17.020 3.383 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 92 14.719 2.490 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 92 14.394 3.043 -1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 92 15.344 4.233 -5.028 1.00 0.00 H new ATOM 0 HD2 TYR A 92 13.729 5.298 -1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 92 14.712 6.463 -5.913 1.00 0.00 H new ATOM 0 HE2 TYR A 92 13.096 7.524 -2.078 1.00 0.00 H new ATOM 0 HH TYR A 92 13.079 8.900 -3.834 1.00 0.00 H new