USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: A 96 CYS SG : rot 150:sc= -1.53 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -4.45! C(o=-8.1!,f=-6.5!) USER MOD Set 1.3: A 115 CYS SG : rot 49:sc= 0.3 USER MOD Set 1.4: A 118 CYS SG : rot -57:sc= -0.856 USER MOD Set 2.1: A 78 CYS SG : rot 110:sc= 0.713 USER MOD Set 2.2: A 81 CYS SG : rot -43:sc= -0.677 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.0477 K(o=-1.2,f=-1.9) USER MOD Set 2.4: A 104 CYS SG : rot -172:sc= -1.16 USER MOD Single : A 86 LYS NZ :NH3+ -115:sc= 0.0579 (180deg=0) USER MOD Single : A 94 CYS SG : rot 180:sc= -0.397 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.059 K(o=-0.059,f=-1.7!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.045 -1.347 -1.709 1.00 0.00 N ATOM 226 CA LEU A 77 -9.745 -1.046 -0.313 1.00 0.00 C ATOM 227 C LEU A 77 -8.385 -1.610 0.085 1.00 0.00 C ATOM 228 O LEU A 77 -8.049 -2.746 -0.252 1.00 0.00 O ATOM 229 CB LEU A 77 -10.833 -1.618 0.597 1.00 0.00 C ATOM 230 CG LEU A 77 -12.274 -1.270 0.222 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.223 -2.372 0.667 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.677 0.063 0.835 1.00 0.00 C ATOM 0 HA LEU A 77 -9.716 0.038 -0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.734 -2.703 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.649 -1.269 1.613 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.336 -1.182 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.244 -2.106 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.948 -3.308 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.159 -2.493 1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.705 0.295 0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.599 0.003 1.921 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.016 0.848 0.466 1.00 0.00 H new ATOM 244 N CYS A 78 -7.606 -0.810 0.805 1.00 0.00 N ATOM 245 CA CYS A 78 -6.283 -1.228 1.251 1.00 0.00 C ATOM 246 C CYS A 78 -6.346 -2.590 1.938 1.00 0.00 C ATOM 247 O CYS A 78 -7.377 -2.970 2.492 1.00 0.00 O ATOM 248 CB CYS A 78 -5.692 -0.190 2.207 1.00 0.00 C ATOM 249 SG CYS A 78 -4.077 -0.658 2.907 1.00 0.00 S ATOM 0 H CYS A 78 -7.869 0.133 1.092 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.641 -1.311 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.586 0.757 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.395 -0.022 3.023 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.149 0.101 2.403 1.00 0.00 H new ATOM 254 N ALA A 79 -5.236 -3.319 1.896 1.00 0.00 N ATOM 255 CA ALA A 79 -5.163 -4.637 2.515 1.00 0.00 C ATOM 256 C ALA A 79 -4.384 -4.586 3.825 1.00 0.00 C ATOM 257 O ALA A 79 -4.609 -5.395 4.725 1.00 0.00 O ATOM 258 CB ALA A 79 -4.528 -5.635 1.559 1.00 0.00 C ATOM 0 H ALA A 79 -4.374 -3.019 1.440 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.179 -4.962 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.480 -6.615 2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.128 -5.701 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.521 -5.305 1.305 1.00 0.00 H new ATOM 264 N VAL A 80 -3.466 -3.630 3.925 1.00 0.00 N ATOM 265 CA VAL A 80 -2.653 -3.473 5.125 1.00 0.00 C ATOM 266 C VAL A 80 -3.506 -3.048 6.315 1.00 0.00 C ATOM 267 O VAL A 80 -3.488 -3.690 7.366 1.00 0.00 O ATOM 268 CB VAL A 80 -1.533 -2.437 4.913 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.753 -2.223 6.201 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.609 -2.874 3.787 1.00 0.00 C ATOM 0 H VAL A 80 -3.267 -2.952 3.189 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.204 -4.444 5.332 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.989 -1.488 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.034 -1.488 6.032 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.426 -1.862 6.978 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.307 -3.166 6.517 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.176 -2.130 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.159 -3.835 4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.181 -2.971 2.864 1.00 0.00 H new ATOM 280 N CYS A 81 -4.252 -1.963 6.143 1.00 0.00 N ATOM 281 CA CYS A 81 -5.113 -1.450 7.202 1.00 0.00 C ATOM 282 C CYS A 81 -6.578 -1.770 6.915 1.00 0.00 C ATOM 283 O CYS A 81 -7.476 -1.292 7.608 1.00 0.00 O ATOM 284 CB CYS A 81 -4.929 0.061 7.351 1.00 0.00 C ATOM 285 SG CYS A 81 -5.395 1.016 5.871 1.00 0.00 S ATOM 0 H CYS A 81 -4.278 -1.421 5.279 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.829 -1.937 8.135 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.524 0.407 8.196 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.886 0.267 7.590 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.946 0.416 4.808 1.00 0.00 H new ATOM 290 N LEU A 82 -6.810 -2.580 5.888 1.00 0.00 N ATOM 291 CA LEU A 82 -8.165 -2.965 5.509 1.00 0.00 C ATOM 292 C LEU A 82 -9.107 -1.766 5.564 1.00 0.00 C ATOM 293 O LEU A 82 -10.137 -1.805 6.235 1.00 0.00 O ATOM 294 CB LEU A 82 -8.679 -4.074 6.429 1.00 0.00 C ATOM 295 CG LEU A 82 -8.242 -5.496 6.074 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.567 -6.453 7.211 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.908 -5.952 4.784 1.00 0.00 C ATOM 0 H LEU A 82 -6.078 -2.983 5.303 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.137 -3.336 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.350 -3.857 7.445 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.768 -4.040 6.432 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.163 -5.497 5.922 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.249 -7.460 6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.044 -6.137 8.113 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.641 -6.449 7.394 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.586 -6.966 4.547 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.991 -5.935 4.908 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.625 -5.282 3.972 1.00 0.00 H new ATOM 309 N GLU A 83 -8.746 -0.703 4.852 1.00 0.00 N ATOM 310 CA GLU A 83 -9.560 0.506 4.819 1.00 0.00 C ATOM 311 C GLU A 83 -9.595 1.101 3.414 1.00 0.00 C ATOM 312 O GLU A 83 -8.741 0.800 2.580 1.00 0.00 O ATOM 313 CB GLU A 83 -9.017 1.540 5.808 1.00 0.00 C ATOM 314 CG GLU A 83 -9.504 1.333 7.233 1.00 0.00 C ATOM 315 CD GLU A 83 -11.015 1.232 7.324 1.00 0.00 C ATOM 316 OE1 GLU A 83 -11.693 2.245 7.055 1.00 0.00 O ATOM 317 OE2 GLU A 83 -11.517 0.141 7.664 1.00 0.00 O ATOM 0 H GLU A 83 -7.896 -0.655 4.291 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.576 0.236 5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.928 1.505 5.796 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.307 2.536 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.058 0.424 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.161 2.160 7.854 1.00 0.00 H new ATOM 324 N ASP A 84 -10.589 1.944 3.160 1.00 0.00 N ATOM 325 CA ASP A 84 -10.737 2.582 1.857 1.00 0.00 C ATOM 326 C ASP A 84 -9.639 3.616 1.630 1.00 0.00 C ATOM 327 O ASP A 84 -9.119 4.203 2.579 1.00 0.00 O ATOM 328 CB ASP A 84 -12.111 3.244 1.742 1.00 0.00 C ATOM 329 CG ASP A 84 -12.296 4.369 2.741 1.00 0.00 C ATOM 330 OD1 ASP A 84 -12.086 4.131 3.949 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.650 5.488 2.315 1.00 0.00 O ATOM 0 H ASP A 84 -11.305 2.202 3.839 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.649 1.812 1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.240 3.634 0.732 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.887 2.494 1.896 1.00 0.00 H new ATOM 336 N PHE A 85 -9.290 3.834 0.367 1.00 0.00 N ATOM 337 CA PHE A 85 -8.252 4.796 0.015 1.00 0.00 C ATOM 338 C PHE A 85 -8.810 6.216 -0.003 1.00 0.00 C ATOM 339 O PHE A 85 -9.991 6.428 -0.280 1.00 0.00 O ATOM 340 CB PHE A 85 -7.651 4.454 -1.350 1.00 0.00 C ATOM 341 CG PHE A 85 -7.005 3.099 -1.398 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.874 2.829 -0.645 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.528 2.096 -2.198 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.277 1.583 -0.687 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.936 0.848 -2.243 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.808 0.592 -1.488 1.00 0.00 C ATOM 0 H PHE A 85 -9.711 3.357 -0.431 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.470 4.742 0.772 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.435 4.501 -2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.911 5.210 -1.612 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.454 3.601 -0.018 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.408 2.292 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.396 1.385 -0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.355 0.073 -2.868 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.342 -0.382 -1.524 1.00 0.00 H new ATOM 356 N LYS A 86 -7.952 7.186 0.294 1.00 0.00 N ATOM 357 CA LYS A 86 -8.357 8.587 0.311 1.00 0.00 C ATOM 358 C LYS A 86 -7.319 9.462 -0.385 1.00 0.00 C ATOM 359 O LYS A 86 -6.126 9.161 -0.396 1.00 0.00 O ATOM 360 CB LYS A 86 -8.558 9.063 1.752 1.00 0.00 C ATOM 361 CG LYS A 86 -9.546 8.220 2.539 1.00 0.00 C ATOM 362 CD LYS A 86 -9.871 8.851 3.883 1.00 0.00 C ATOM 363 CE LYS A 86 -11.078 8.191 4.531 1.00 0.00 C ATOM 364 NZ LYS A 86 -10.732 6.878 5.142 1.00 0.00 N ATOM 0 H LYS A 86 -6.971 7.028 0.526 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.300 8.674 -0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.597 9.055 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.904 10.096 1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.463 8.099 1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.133 7.223 2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.009 8.765 4.545 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -10.065 9.915 3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.485 8.851 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.859 8.049 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -11.234 6.118 4.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -9.706 6.722 5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -11.014 6.876 6.143 1.00 0.00 H new ATOM 378 N PRO A 87 -7.782 10.572 -0.978 1.00 0.00 N ATOM 379 CA PRO A 87 -6.910 11.514 -1.685 1.00 0.00 C ATOM 380 C PRO A 87 -5.997 12.284 -0.735 1.00 0.00 C ATOM 381 O PRO A 87 -4.832 12.533 -1.045 1.00 0.00 O ATOM 382 CB PRO A 87 -7.895 12.466 -2.368 1.00 0.00 C ATOM 383 CG PRO A 87 -9.127 12.400 -1.533 1.00 0.00 C ATOM 384 CD PRO A 87 -9.193 10.994 -1.003 1.00 0.00 C ATOM 0 HA PRO A 87 -6.238 11.006 -2.377 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.500 13.481 -2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.096 12.159 -3.394 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.085 13.123 -0.718 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.012 12.636 -2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.640 10.960 -0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.794 10.350 -1.645 1.00 0.00 H new ATOM 392 N ARG A 88 -6.534 12.657 0.421 1.00 0.00 N ATOM 393 CA ARG A 88 -5.768 13.399 1.416 1.00 0.00 C ATOM 394 C ARG A 88 -4.422 12.729 1.675 1.00 0.00 C ATOM 395 O ARG A 88 -3.417 13.401 1.904 1.00 0.00 O ATOM 396 CB ARG A 88 -6.557 13.507 2.722 1.00 0.00 C ATOM 397 CG ARG A 88 -7.944 14.104 2.548 1.00 0.00 C ATOM 398 CD ARG A 88 -8.490 14.636 3.864 1.00 0.00 C ATOM 399 NE ARG A 88 -8.994 13.565 4.720 1.00 0.00 N ATOM 400 CZ ARG A 88 -9.910 13.749 5.664 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.420 14.955 5.872 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.318 12.725 6.403 1.00 0.00 N ATOM 0 H ARG A 88 -7.497 12.458 0.693 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.587 14.401 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.651 12.515 3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.994 14.118 3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.905 14.911 1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.620 13.347 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.705 15.180 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.291 15.347 3.663 1.00 0.00 H new ATOM 0 HE ARG A 88 -8.622 12.625 4.585 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -10.109 15.745 5.306 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -11.123 15.093 6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -9.928 11.796 6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.021 12.867 7.128 1.00 0.00 H new ATOM 416 N ASP A 89 -4.412 11.401 1.640 1.00 0.00 N ATOM 417 CA ASP A 89 -3.190 10.639 1.871 1.00 0.00 C ATOM 418 C ASP A 89 -2.664 10.046 0.567 1.00 0.00 C ATOM 419 O ASP A 89 -3.304 9.184 -0.035 1.00 0.00 O ATOM 420 CB ASP A 89 -3.442 9.525 2.887 1.00 0.00 C ATOM 421 CG ASP A 89 -2.156 8.959 3.457 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.454 8.231 2.725 1.00 0.00 O ATOM 423 OD2 ASP A 89 -1.853 9.242 4.635 1.00 0.00 O ATOM 0 H ASP A 89 -5.236 10.830 1.454 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.437 11.319 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.057 9.911 3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.008 8.724 2.411 1.00 0.00 H new ATOM 428 N GLU A 90 -1.497 10.515 0.137 1.00 0.00 N ATOM 429 CA GLU A 90 -0.888 10.032 -1.096 1.00 0.00 C ATOM 430 C GLU A 90 -1.009 8.514 -1.205 1.00 0.00 C ATOM 431 O GLU A 90 -0.515 7.778 -0.350 1.00 0.00 O ATOM 432 CB GLU A 90 0.585 10.442 -1.159 1.00 0.00 C ATOM 433 CG GLU A 90 0.800 11.946 -1.113 1.00 0.00 C ATOM 434 CD GLU A 90 0.725 12.587 -2.485 1.00 0.00 C ATOM 435 OE1 GLU A 90 0.075 12.005 -3.379 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.317 13.672 -2.665 1.00 0.00 O ATOM 0 H GLU A 90 -0.955 11.229 0.624 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.420 10.483 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.118 9.982 -0.327 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.024 10.048 -2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.050 12.397 -0.464 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.773 12.157 -0.670 1.00 0.00 H new ATOM 443 N LEU A 91 -1.671 8.054 -2.260 1.00 0.00 N ATOM 444 CA LEU A 91 -1.859 6.624 -2.481 1.00 0.00 C ATOM 445 C LEU A 91 -0.781 6.070 -3.408 1.00 0.00 C ATOM 446 O LEU A 91 -0.780 6.341 -4.608 1.00 0.00 O ATOM 447 CB LEU A 91 -3.244 6.357 -3.075 1.00 0.00 C ATOM 448 CG LEU A 91 -4.433 6.865 -2.259 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.689 6.909 -3.116 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.652 5.990 -1.033 1.00 0.00 C ATOM 0 H LEU A 91 -2.087 8.650 -2.976 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.780 6.119 -1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -3.287 6.812 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.357 5.282 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 91 -4.212 7.878 -1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.525 7.273 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.529 7.578 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.914 5.908 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.502 6.367 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.851 4.966 -1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.760 6.010 -0.407 1.00 0.00 H new ATOM 462 N GLY A 92 0.135 5.290 -2.841 1.00 0.00 N ATOM 463 CA GLY A 92 1.205 4.709 -3.631 1.00 0.00 C ATOM 464 C GLY A 92 0.742 3.517 -4.446 1.00 0.00 C ATOM 465 O GLY A 92 0.271 2.523 -3.892 1.00 0.00 O ATOM 0 H GLY A 92 0.155 5.050 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.611 5.467 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.015 4.401 -2.970 1.00 0.00 H new ATOM 469 N ILE A 93 0.873 3.617 -5.764 1.00 0.00 N ATOM 470 CA ILE A 93 0.464 2.540 -6.656 1.00 0.00 C ATOM 471 C ILE A 93 1.644 1.642 -7.012 1.00 0.00 C ATOM 472 O ILE A 93 2.584 2.072 -7.682 1.00 0.00 O ATOM 473 CB ILE A 93 -0.159 3.089 -7.954 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.400 3.924 -7.636 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.509 1.948 -8.897 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.609 3.094 -7.264 1.00 0.00 C ATOM 0 H ILE A 93 1.259 4.433 -6.238 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.285 1.956 -6.122 1.00 0.00 H new ATOM 0 HB ILE A 93 0.571 3.731 -8.447 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.170 4.604 -6.816 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.645 4.540 -8.501 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.948 2.352 -9.809 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.394 1.391 -9.145 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.224 1.283 -8.414 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.451 3.753 -7.052 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.865 2.433 -8.092 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.383 2.498 -6.380 1.00 0.00 H new ATOM 488 N CYS A 94 1.589 0.395 -6.560 1.00 0.00 N ATOM 489 CA CYS A 94 2.653 -0.565 -6.831 1.00 0.00 C ATOM 490 C CYS A 94 2.626 -1.009 -8.290 1.00 0.00 C ATOM 491 O CYS A 94 1.619 -0.877 -8.986 1.00 0.00 O ATOM 492 CB CYS A 94 2.519 -1.781 -5.913 1.00 0.00 C ATOM 493 SG CYS A 94 3.414 -1.628 -4.350 1.00 0.00 S ATOM 0 H CYS A 94 0.819 0.024 -6.004 1.00 0.00 H new ATOM 0 HA CYS A 94 3.607 -0.076 -6.636 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.463 -1.947 -5.700 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.880 -2.663 -6.441 1.00 0.00 H new ATOM 0 HG CYS A 94 3.238 -2.704 -3.642 1.00 0.00 H new ATOM 499 N PRO A 95 3.759 -1.546 -8.766 1.00 0.00 N ATOM 500 CA PRO A 95 3.891 -2.020 -10.147 1.00 0.00 C ATOM 501 C PRO A 95 3.069 -3.276 -10.411 1.00 0.00 C ATOM 502 O PRO A 95 3.114 -3.843 -11.503 1.00 0.00 O ATOM 503 CB PRO A 95 5.386 -2.322 -10.277 1.00 0.00 C ATOM 504 CG PRO A 95 5.837 -2.605 -8.886 1.00 0.00 C ATOM 505 CD PRO A 95 4.998 -1.734 -7.993 1.00 0.00 C ATOM 0 HA PRO A 95 3.526 -1.286 -10.866 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.562 -3.175 -10.932 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.925 -1.476 -10.704 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.705 -3.659 -8.640 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.897 -2.380 -8.766 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.804 -2.212 -7.033 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.489 -0.784 -7.783 1.00 0.00 H new ATOM 513 N CYS A 96 2.316 -3.707 -9.404 1.00 0.00 N ATOM 514 CA CYS A 96 1.482 -4.897 -9.526 1.00 0.00 C ATOM 515 C CYS A 96 0.008 -4.519 -9.639 1.00 0.00 C ATOM 516 O CYS A 96 -0.872 -5.277 -9.231 1.00 0.00 O ATOM 517 CB CYS A 96 1.693 -5.818 -8.323 1.00 0.00 C ATOM 518 SG CYS A 96 1.456 -5.003 -6.712 1.00 0.00 S ATOM 0 H CYS A 96 2.266 -3.249 -8.494 1.00 0.00 H new ATOM 0 HA CYS A 96 1.774 -5.424 -10.434 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.004 -6.659 -8.398 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.702 -6.228 -8.366 1.00 0.00 H new ATOM 0 HG CYS A 96 1.029 -5.872 -5.845 1.00 0.00 H new ATOM 523 N LYS A 97 -0.254 -3.342 -10.198 1.00 0.00 N ATOM 524 CA LYS A 97 -1.620 -2.862 -10.367 1.00 0.00 C ATOM 525 C LYS A 97 -2.369 -2.872 -9.038 1.00 0.00 C ATOM 526 O LYS A 97 -3.539 -3.249 -8.976 1.00 0.00 O ATOM 527 CB LYS A 97 -2.363 -3.726 -11.389 1.00 0.00 C ATOM 528 CG LYS A 97 -1.978 -3.432 -12.828 1.00 0.00 C ATOM 529 CD LYS A 97 -2.777 -2.270 -13.393 1.00 0.00 C ATOM 530 CE LYS A 97 -2.942 -2.388 -14.901 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.006 -1.481 -15.414 1.00 0.00 N ATOM 0 H LYS A 97 0.463 -2.703 -10.542 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.575 -1.836 -10.731 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.165 -4.777 -11.176 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.436 -3.573 -11.270 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.914 -3.203 -12.881 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.144 -4.320 -13.439 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.758 -2.238 -12.920 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.276 -1.332 -13.153 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -1.997 -2.152 -15.390 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -3.186 -3.418 -15.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -4.088 -1.590 -16.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.913 -1.722 -14.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.761 -0.496 -15.189 1.00 0.00 H new ATOM 545 N HIS A 98 -1.687 -2.452 -7.977 1.00 0.00 N ATOM 546 CA HIS A 98 -2.289 -2.410 -6.649 1.00 0.00 C ATOM 547 C HIS A 98 -2.006 -1.075 -5.966 1.00 0.00 C ATOM 548 O HIS A 98 -0.926 -0.505 -6.120 1.00 0.00 O ATOM 549 CB HIS A 98 -1.759 -3.558 -5.789 1.00 0.00 C ATOM 550 CG HIS A 98 -2.561 -4.817 -5.912 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.894 -5.032 -5.811 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.995 -6.049 -6.167 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -4.107 -6.374 -6.006 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.945 -6.965 -6.219 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.718 -2.136 -8.011 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.368 -2.519 -6.763 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.727 -3.765 -6.070 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.748 -3.244 -4.745 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.608 -4.327 -5.625 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.940 -6.235 -6.303 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -5.068 -6.866 -5.988 1.00 0.00 H new ATOM 562 N ALA A 99 -2.984 -0.583 -5.213 1.00 0.00 N ATOM 563 CA ALA A 99 -2.839 0.684 -4.506 1.00 0.00 C ATOM 564 C ALA A 99 -2.688 0.460 -3.005 1.00 0.00 C ATOM 565 O ALA A 99 -3.332 -0.417 -2.429 1.00 0.00 O ATOM 566 CB ALA A 99 -4.031 1.585 -4.789 1.00 0.00 C ATOM 0 H ALA A 99 -3.885 -1.042 -5.077 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.934 1.172 -4.867 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.910 2.527 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -4.094 1.780 -5.860 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.945 1.094 -4.456 1.00 0.00 H new ATOM 572 N PHE A 100 -1.831 1.258 -2.376 1.00 0.00 N ATOM 573 CA PHE A 100 -1.594 1.146 -0.942 1.00 0.00 C ATOM 574 C PHE A 100 -1.208 2.498 -0.347 1.00 0.00 C ATOM 575 O PHE A 100 -0.728 3.385 -1.053 1.00 0.00 O ATOM 576 CB PHE A 100 -0.492 0.121 -0.664 1.00 0.00 C ATOM 577 CG PHE A 100 -0.840 -1.269 -1.112 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.767 -2.025 -0.413 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.240 -1.820 -2.233 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.091 -3.305 -0.824 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.559 -3.099 -2.648 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.485 -3.843 -1.942 1.00 0.00 C ATOM 0 H PHE A 100 -1.289 1.989 -2.837 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.519 0.812 -0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.423 0.438 -1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.281 0.107 0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.242 -1.610 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.485 -1.244 -2.788 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.817 -3.883 -0.271 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.085 -3.517 -3.524 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.734 -4.843 -2.264 1.00 0.00 H new ATOM 592 N HIS A 101 -1.423 2.647 0.956 1.00 0.00 N ATOM 593 CA HIS A 101 -1.098 3.890 1.647 1.00 0.00 C ATOM 594 C HIS A 101 0.411 4.040 1.816 1.00 0.00 C ATOM 595 O HIS A 101 1.082 3.136 2.314 1.00 0.00 O ATOM 596 CB HIS A 101 -1.782 3.933 3.014 1.00 0.00 C ATOM 597 CG HIS A 101 -3.278 3.939 2.935 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.050 2.828 3.202 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.144 4.930 2.618 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.326 3.135 3.051 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.410 4.405 2.698 1.00 0.00 N ATOM 0 H HIS A 101 -1.821 1.923 1.555 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.462 4.719 1.040 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.461 3.071 3.599 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.451 4.823 3.549 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.692 1.912 3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.887 5.945 2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.159 2.462 3.192 1.00 0.00 H new ATOM 609 N ARG A 102 0.938 5.186 1.396 1.00 0.00 N ATOM 610 CA ARG A 102 2.367 5.452 1.499 1.00 0.00 C ATOM 611 C ARG A 102 2.931 4.902 2.805 1.00 0.00 C ATOM 612 O ARG A 102 4.050 4.390 2.845 1.00 0.00 O ATOM 613 CB ARG A 102 2.635 6.956 1.409 1.00 0.00 C ATOM 614 CG ARG A 102 2.698 7.479 -0.017 1.00 0.00 C ATOM 615 CD ARG A 102 4.064 7.236 -0.639 1.00 0.00 C ATOM 616 NE ARG A 102 4.123 5.961 -1.349 1.00 0.00 N ATOM 617 CZ ARG A 102 5.102 5.628 -2.183 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.099 6.472 -2.410 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.085 4.449 -2.792 1.00 0.00 N ATOM 0 H ARG A 102 0.396 5.944 0.981 1.00 0.00 H new ATOM 0 HA ARG A 102 2.865 4.950 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.852 7.489 1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.576 7.179 1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.931 6.992 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.478 8.547 -0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.297 8.047 -1.329 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.825 7.252 0.141 1.00 0.00 H new ATOM 0 HE ARG A 102 3.371 5.289 -1.196 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.115 7.379 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.850 6.214 -3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.320 3.797 -2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.837 4.195 -3.432 1.00 0.00 H new ATOM 633 N LYS A 103 2.148 5.011 3.874 1.00 0.00 N ATOM 634 CA LYS A 103 2.566 4.524 5.183 1.00 0.00 C ATOM 635 C LYS A 103 2.439 3.006 5.265 1.00 0.00 C ATOM 636 O LYS A 103 3.389 2.312 5.631 1.00 0.00 O ATOM 637 CB LYS A 103 1.729 5.176 6.284 1.00 0.00 C ATOM 638 CG LYS A 103 2.018 4.631 7.672 1.00 0.00 C ATOM 639 CD LYS A 103 0.838 4.833 8.608 1.00 0.00 C ATOM 640 CE LYS A 103 0.752 6.272 9.094 1.00 0.00 C ATOM 641 NZ LYS A 103 -0.052 6.389 10.342 1.00 0.00 N ATOM 0 H LYS A 103 1.219 5.433 3.859 1.00 0.00 H new ATOM 0 HA LYS A 103 3.613 4.792 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.912 6.251 6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.672 5.032 6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.253 3.569 7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.898 5.126 8.082 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -0.085 4.566 8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 103 0.932 4.164 9.463 1.00 0.00 H new ATOM 0 HE2 LYS A 103 1.757 6.656 9.272 1.00 0.00 H new ATOM 0 HE3 LYS A 103 0.307 6.892 8.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -0.087 7.385 10.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -1.018 6.046 10.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 0.386 5.818 11.092 1.00 0.00 H new ATOM 655 N CYS A 104 1.262 2.496 4.920 1.00 0.00 N ATOM 656 CA CYS A 104 1.010 1.060 4.954 1.00 0.00 C ATOM 657 C CYS A 104 2.103 0.299 4.209 1.00 0.00 C ATOM 658 O CYS A 104 2.778 -0.559 4.781 1.00 0.00 O ATOM 659 CB CYS A 104 -0.355 0.746 4.339 1.00 0.00 C ATOM 660 SG CYS A 104 -1.764 1.089 5.442 1.00 0.00 S ATOM 0 H CYS A 104 0.467 3.056 4.613 1.00 0.00 H new ATOM 0 HA CYS A 104 1.014 0.740 5.996 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.473 1.328 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.379 -0.305 4.052 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.858 0.640 4.902 1.00 0.00 H new ATOM 665 N LEU A 105 2.273 0.619 2.931 1.00 0.00 N ATOM 666 CA LEU A 105 3.284 -0.034 2.107 1.00 0.00 C ATOM 667 C LEU A 105 4.638 -0.038 2.808 1.00 0.00 C ATOM 668 O LEU A 105 5.227 -1.095 3.037 1.00 0.00 O ATOM 669 CB LEU A 105 3.399 0.669 0.753 1.00 0.00 C ATOM 670 CG LEU A 105 4.051 -0.138 -0.370 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.152 -1.290 -0.791 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.365 0.759 -1.558 1.00 0.00 C ATOM 0 H LEU A 105 1.724 1.327 2.443 1.00 0.00 H new ATOM 0 HA LEU A 105 2.976 -1.067 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.399 0.959 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.969 1.588 0.891 1.00 0.00 H new ATOM 0 HG LEU A 105 4.987 -0.553 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.633 -1.853 -1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.979 -1.947 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.199 -0.897 -1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.829 0.168 -2.348 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.443 1.204 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 105 5.049 1.549 -1.247 1.00 0.00 H new ATOM 684 N ILE A 106 5.126 1.151 3.147 1.00 0.00 N ATOM 685 CA ILE A 106 6.410 1.284 3.825 1.00 0.00 C ATOM 686 C ILE A 106 6.533 0.284 4.970 1.00 0.00 C ATOM 687 O ILE A 106 7.540 -0.413 5.094 1.00 0.00 O ATOM 688 CB ILE A 106 6.609 2.707 4.379 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.820 3.698 3.232 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.788 2.741 5.340 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.730 5.146 3.661 1.00 0.00 C ATOM 0 H ILE A 106 4.652 2.035 2.963 1.00 0.00 H new ATOM 0 HA ILE A 106 7.182 1.080 3.083 1.00 0.00 H new ATOM 0 HB ILE A 106 5.712 2.998 4.926 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.798 3.520 2.784 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.076 3.510 2.458 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.916 3.753 5.723 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.601 2.060 6.170 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.693 2.434 4.816 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.889 5.792 2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.744 5.340 4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.492 5.351 4.413 1.00 0.00 H new ATOM 703 N LYS A 107 5.501 0.216 5.803 1.00 0.00 N ATOM 704 CA LYS A 107 5.490 -0.701 6.937 1.00 0.00 C ATOM 705 C LYS A 107 5.520 -2.151 6.464 1.00 0.00 C ATOM 706 O LYS A 107 6.392 -2.924 6.861 1.00 0.00 O ATOM 707 CB LYS A 107 4.251 -0.461 7.802 1.00 0.00 C ATOM 708 CG LYS A 107 4.166 0.946 8.367 1.00 0.00 C ATOM 709 CD LYS A 107 4.913 1.064 9.685 1.00 0.00 C ATOM 710 CE LYS A 107 4.072 0.564 10.849 1.00 0.00 C ATOM 711 NZ LYS A 107 4.433 1.240 12.126 1.00 0.00 N ATOM 0 H LYS A 107 4.660 0.786 5.714 1.00 0.00 H new ATOM 0 HA LYS A 107 6.383 -0.513 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.359 -0.659 7.207 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.250 -1.175 8.626 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.580 1.653 7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.121 1.217 8.515 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.839 0.492 9.632 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.190 2.104 9.855 1.00 0.00 H new ATOM 0 HE2 LYS A 107 3.017 0.734 10.634 1.00 0.00 H new ATOM 0 HE3 LYS A 107 4.206 -0.512 10.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.837 0.871 12.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 5.433 1.057 12.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 4.281 2.265 12.031 1.00 0.00 H new ATOM 725 N TRP A 108 4.565 -2.511 5.614 1.00 0.00 N ATOM 726 CA TRP A 108 4.484 -3.868 5.087 1.00 0.00 C ATOM 727 C TRP A 108 5.810 -4.290 4.464 1.00 0.00 C ATOM 728 O TRP A 108 6.186 -5.462 4.514 1.00 0.00 O ATOM 729 CB TRP A 108 3.364 -3.968 4.049 1.00 0.00 C ATOM 730 CG TRP A 108 3.184 -5.351 3.501 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.568 -5.801 2.270 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.573 -6.463 4.164 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.232 -7.126 2.128 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.621 -7.555 3.277 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.991 -6.642 5.422 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.109 -8.807 3.609 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.483 -7.885 5.750 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.545 -8.954 4.847 1.00 0.00 C ATOM 0 H TRP A 108 3.837 -1.882 5.275 1.00 0.00 H new ATOM 0 HA TRP A 108 4.263 -4.540 5.916 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.428 -3.640 4.502 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.578 -3.284 3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.063 -5.203 1.519 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.409 -7.697 1.302 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.939 -5.824 6.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.155 -9.632 2.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.031 -8.035 6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.140 -9.913 5.134 1.00 0.00 H new ATOM 749 N LEU A 109 6.515 -3.329 3.877 1.00 0.00 N ATOM 750 CA LEU A 109 7.801 -3.602 3.244 1.00 0.00 C ATOM 751 C LEU A 109 8.853 -3.972 4.284 1.00 0.00 C ATOM 752 O LEU A 109 9.694 -4.839 4.048 1.00 0.00 O ATOM 753 CB LEU A 109 8.266 -2.384 2.443 1.00 0.00 C ATOM 754 CG LEU A 109 7.492 -2.091 1.157 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.846 -0.711 0.625 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.776 -3.158 0.109 1.00 0.00 C ATOM 0 H LEU A 109 6.218 -2.354 3.826 1.00 0.00 H new ATOM 0 HA LEU A 109 7.673 -4.447 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.207 -1.507 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.317 -2.522 2.188 1.00 0.00 H new ATOM 0 HG LEU A 109 6.426 -2.108 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.286 -0.519 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.592 0.043 1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.914 -0.666 0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.217 -2.934 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.843 -3.173 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.472 -4.133 0.491 1.00 0.00 H new ATOM 768 N GLU A 110 8.796 -3.312 5.437 1.00 0.00 N ATOM 769 CA GLU A 110 9.744 -3.574 6.514 1.00 0.00 C ATOM 770 C GLU A 110 9.740 -5.051 6.894 1.00 0.00 C ATOM 771 O GLU A 110 10.794 -5.673 7.025 1.00 0.00 O ATOM 772 CB GLU A 110 9.407 -2.719 7.738 1.00 0.00 C ATOM 773 CG GLU A 110 9.856 -1.273 7.612 1.00 0.00 C ATOM 774 CD GLU A 110 9.600 -0.472 8.874 1.00 0.00 C ATOM 775 OE1 GLU A 110 8.435 -0.087 9.106 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.564 -0.229 9.629 1.00 0.00 O ATOM 0 H GLU A 110 8.104 -2.593 5.649 1.00 0.00 H new ATOM 0 HA GLU A 110 10.741 -3.311 6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.330 -2.743 7.902 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.874 -3.160 8.619 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.920 -1.246 7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.334 -0.806 6.777 1.00 0.00 H new ATOM 783 N VAL A 111 8.546 -5.608 7.072 1.00 0.00 N ATOM 784 CA VAL A 111 8.403 -7.012 7.437 1.00 0.00 C ATOM 785 C VAL A 111 8.480 -7.910 6.207 1.00 0.00 C ATOM 786 O VAL A 111 9.255 -8.866 6.172 1.00 0.00 O ATOM 787 CB VAL A 111 7.071 -7.270 8.166 1.00 0.00 C ATOM 788 CG1 VAL A 111 5.894 -6.929 7.264 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.992 -8.714 8.636 1.00 0.00 C ATOM 0 H VAL A 111 7.663 -5.107 6.969 1.00 0.00 H new ATOM 0 HA VAL A 111 9.228 -7.250 8.109 1.00 0.00 H new ATOM 0 HB VAL A 111 7.025 -6.624 9.043 1.00 0.00 H new ATOM 0 HG11 VAL A 111 4.961 -7.118 7.796 1.00 0.00 H new ATOM 0 HG12 VAL A 111 5.945 -5.877 6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 111 5.932 -7.547 6.367 1.00 0.00 H new ATOM 0 HG21 VAL A 111 6.044 -8.878 9.149 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.060 -9.381 7.776 1.00 0.00 H new ATOM 0 HG23 VAL A 111 7.815 -8.920 9.320 1.00 0.00 H new ATOM 799 N ARG A 112 7.670 -7.596 5.201 1.00 0.00 N ATOM 800 CA ARG A 112 7.645 -8.375 3.969 1.00 0.00 C ATOM 801 C ARG A 112 7.797 -7.470 2.750 1.00 0.00 C ATOM 802 O ARG A 112 7.004 -6.552 2.542 1.00 0.00 O ATOM 803 CB ARG A 112 6.342 -9.169 3.869 1.00 0.00 C ATOM 804 CG ARG A 112 6.385 -10.505 4.593 1.00 0.00 C ATOM 805 CD ARG A 112 5.233 -11.404 4.173 1.00 0.00 C ATOM 806 NE ARG A 112 5.129 -12.591 5.017 1.00 0.00 N ATOM 807 CZ ARG A 112 4.330 -13.618 4.747 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.570 -13.602 3.661 1.00 0.00 N ATOM 809 NH2 ARG A 112 4.291 -14.663 5.564 1.00 0.00 N ATOM 0 H ARG A 112 7.023 -6.808 5.215 1.00 0.00 H new ATOM 0 HA ARG A 112 8.485 -9.070 3.991 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.529 -8.570 4.279 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.112 -9.342 2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.332 -11.003 4.384 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.344 -10.338 5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.300 -10.843 4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.370 -11.708 3.135 1.00 0.00 H new ATOM 0 HE ARG A 112 5.701 -12.634 5.860 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.598 -12.800 3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.957 -14.391 3.456 1.00 0.00 H new ATOM 0 HH21 ARG A 112 4.875 -14.679 6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 112 3.677 -15.451 5.356 1.00 0.00 H new ATOM 823 N LYS A 113 8.822 -7.735 1.947 1.00 0.00 N ATOM 824 CA LYS A 113 9.079 -6.946 0.748 1.00 0.00 C ATOM 825 C LYS A 113 8.217 -7.427 -0.415 1.00 0.00 C ATOM 826 O LYS A 113 8.702 -7.587 -1.535 1.00 0.00 O ATOM 827 CB LYS A 113 10.559 -7.025 0.367 1.00 0.00 C ATOM 828 CG LYS A 113 11.031 -5.860 -0.484 1.00 0.00 C ATOM 829 CD LYS A 113 12.508 -5.574 -0.268 1.00 0.00 C ATOM 830 CE LYS A 113 13.383 -6.527 -1.066 1.00 0.00 C ATOM 831 NZ LYS A 113 14.740 -6.666 -0.469 1.00 0.00 N ATOM 0 H LYS A 113 9.489 -8.491 2.105 1.00 0.00 H new ATOM 0 HA LYS A 113 8.821 -5.909 0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.158 -7.066 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.737 -7.955 -0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.852 -6.081 -1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.448 -4.971 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.727 -4.547 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 113 12.745 -5.662 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.905 -7.506 -1.113 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.472 -6.166 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 15.306 -7.324 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 15.206 -5.737 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 14.657 -7.035 0.500 1.00 0.00 H new ATOM 845 N VAL A 114 6.936 -7.656 -0.142 1.00 0.00 N ATOM 846 CA VAL A 114 6.007 -8.117 -1.166 1.00 0.00 C ATOM 847 C VAL A 114 4.642 -7.457 -1.007 1.00 0.00 C ATOM 848 O VAL A 114 4.384 -6.770 -0.017 1.00 0.00 O ATOM 849 CB VAL A 114 5.833 -9.646 -1.120 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.171 -10.342 -1.320 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.194 -10.070 0.194 1.00 0.00 C ATOM 0 H VAL A 114 6.519 -7.530 0.780 1.00 0.00 H new ATOM 0 HA VAL A 114 6.434 -7.836 -2.129 1.00 0.00 H new ATOM 0 HB VAL A 114 5.170 -9.943 -1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.028 -11.422 -1.284 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.585 -10.062 -2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.859 -10.041 -0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.078 -11.154 0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.829 -9.761 1.024 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.216 -9.599 0.291 1.00 0.00 H new ATOM 861 N CYS A 115 3.770 -7.669 -1.987 1.00 0.00 N ATOM 862 CA CYS A 115 2.430 -7.095 -1.956 1.00 0.00 C ATOM 863 C CYS A 115 1.492 -7.947 -1.106 1.00 0.00 C ATOM 864 O CYS A 115 1.366 -9.157 -1.298 1.00 0.00 O ATOM 865 CB CYS A 115 1.874 -6.968 -3.376 1.00 0.00 C ATOM 866 SG CYS A 115 0.246 -6.157 -3.468 1.00 0.00 S ATOM 0 H CYS A 115 3.967 -8.234 -2.813 1.00 0.00 H new ATOM 0 HA CYS A 115 2.497 -6.103 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.583 -6.405 -3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.798 -7.963 -3.815 1.00 0.00 H new ATOM 0 HG CYS A 115 0.272 -5.053 -2.782 1.00 0.00 H new ATOM 871 N PRO A 116 0.818 -7.303 -0.142 1.00 0.00 N ATOM 872 CA PRO A 116 -0.120 -7.981 0.757 1.00 0.00 C ATOM 873 C PRO A 116 -1.387 -8.435 0.038 1.00 0.00 C ATOM 874 O PRO A 116 -2.359 -8.846 0.672 1.00 0.00 O ATOM 875 CB PRO A 116 -0.452 -6.909 1.799 1.00 0.00 C ATOM 876 CG PRO A 116 -0.216 -5.615 1.099 1.00 0.00 C ATOM 877 CD PRO A 116 0.919 -5.862 0.144 1.00 0.00 C ATOM 0 HA PRO A 116 0.307 -8.889 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.484 -6.993 2.138 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.182 -7.004 2.680 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.110 -5.290 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.036 -4.827 1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.819 -5.265 -0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.881 -5.607 0.589 1.00 0.00 H new ATOM 885 N LEU A 117 -1.368 -8.358 -1.288 1.00 0.00 N ATOM 886 CA LEU A 117 -2.515 -8.761 -2.093 1.00 0.00 C ATOM 887 C LEU A 117 -2.137 -9.882 -3.057 1.00 0.00 C ATOM 888 O LEU A 117 -2.596 -11.016 -2.918 1.00 0.00 O ATOM 889 CB LEU A 117 -3.061 -7.565 -2.874 1.00 0.00 C ATOM 890 CG LEU A 117 -4.102 -6.709 -2.150 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.427 -5.464 -2.961 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.363 -7.517 -1.882 1.00 0.00 C ATOM 0 H LEU A 117 -0.571 -8.020 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.288 -9.131 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.224 -6.925 -3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.503 -7.932 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.685 -6.395 -1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.169 -4.868 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.521 -4.875 -3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.824 -5.756 -3.933 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -6.093 -6.892 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.783 -7.860 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.118 -8.378 -1.260 1.00 0.00 H new ATOM 904 N CYS A 118 -1.296 -9.557 -4.033 1.00 0.00 N ATOM 905 CA CYS A 118 -0.853 -10.536 -5.019 1.00 0.00 C ATOM 906 C CYS A 118 0.355 -11.315 -4.508 1.00 0.00 C ATOM 907 O CYS A 118 0.767 -12.305 -5.110 1.00 0.00 O ATOM 908 CB CYS A 118 -0.506 -9.841 -6.337 1.00 0.00 C ATOM 909 SG CYS A 118 0.759 -8.539 -6.180 1.00 0.00 S ATOM 0 H CYS A 118 -0.907 -8.623 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.669 -11.238 -5.190 1.00 0.00 H new ATOM 0 HB2 CYS A 118 -0.156 -10.589 -7.049 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.413 -9.403 -6.754 1.00 0.00 H new ATOM 0 HG CYS A 118 0.366 -7.654 -5.313 1.00 0.00 H new ATOM 914 N ASN A 119 0.917 -10.860 -3.393 1.00 0.00 N ATOM 915 CA ASN A 119 2.078 -11.514 -2.800 1.00 0.00 C ATOM 916 C ASN A 119 3.209 -11.640 -3.816 1.00 0.00 C ATOM 917 O ASN A 119 3.875 -12.671 -3.893 1.00 0.00 O ATOM 918 CB ASN A 119 1.695 -12.898 -2.272 1.00 0.00 C ATOM 919 CG ASN A 119 0.825 -12.823 -1.033 1.00 0.00 C ATOM 920 OD1 ASN A 119 -0.074 -11.987 -0.941 1.00 0.00 O ATOM 921 ND2 ASN A 119 1.088 -13.701 -0.071 1.00 0.00 N ATOM 0 H ASN A 119 0.587 -10.041 -2.882 1.00 0.00 H new ATOM 0 HA ASN A 119 2.426 -10.899 -1.970 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.167 -13.448 -3.051 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.600 -13.460 -2.043 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.535 -13.699 0.786 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.843 -14.377 -0.190 1.00 0.00 H new ATOM 928 N MET A 120 3.419 -10.582 -4.593 1.00 0.00 N ATOM 929 CA MET A 120 4.471 -10.574 -5.604 1.00 0.00 C ATOM 930 C MET A 120 5.696 -9.813 -5.107 1.00 0.00 C ATOM 931 O MET A 120 5.590 -8.760 -4.478 1.00 0.00 O ATOM 932 CB MET A 120 3.957 -9.945 -6.900 1.00 0.00 C ATOM 933 CG MET A 120 4.646 -10.476 -8.147 1.00 0.00 C ATOM 934 SD MET A 120 3.879 -9.885 -9.668 1.00 0.00 S ATOM 935 CE MET A 120 4.862 -8.424 -9.998 1.00 0.00 C ATOM 0 H MET A 120 2.876 -9.720 -4.542 1.00 0.00 H new ATOM 0 HA MET A 120 4.761 -11.606 -5.800 1.00 0.00 H new ATOM 0 HB2 MET A 120 2.885 -10.126 -6.982 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.095 -8.865 -6.850 1.00 0.00 H new ATOM 0 HG2 MET A 120 5.694 -10.178 -8.133 1.00 0.00 H new ATOM 0 HG3 MET A 120 4.625 -11.566 -8.133 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.508 -7.946 -10.911 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.770 -7.728 -9.165 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.907 -8.708 -10.119 1.00 0.00 H new ATOM 945 N PRO A 121 6.888 -10.357 -5.393 1.00 0.00 N ATOM 946 CA PRO A 121 8.156 -9.746 -4.984 1.00 0.00 C ATOM 947 C PRO A 121 8.451 -8.458 -5.746 1.00 0.00 C ATOM 948 O PRO A 121 8.722 -8.484 -6.947 1.00 0.00 O ATOM 949 CB PRO A 121 9.194 -10.819 -5.326 1.00 0.00 C ATOM 950 CG PRO A 121 8.568 -11.618 -6.416 1.00 0.00 C ATOM 951 CD PRO A 121 7.090 -11.611 -6.138 1.00 0.00 C ATOM 0 HA PRO A 121 8.150 -9.459 -3.932 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.133 -10.372 -5.652 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.421 -11.441 -4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 121 8.784 -11.183 -7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 121 8.958 -12.636 -6.427 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.508 -11.629 -7.059 1.00 0.00 H new ATOM 0 HD3 PRO A 121 6.787 -12.479 -5.553 1.00 0.00 H new