USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 344 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 17 LYS NZ :NH3+ -137:sc= -8.7! (180deg=-13.4!) USER MOD Single : A 21 ASN : amide:sc= 0.399 X(o=0.4,f=-0.06) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00879) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.4 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.682 USER MOD Single : A 46 ASN : amide:sc= -2.82! C(o=-2.8!,f=-2.4!) USER MOD Single : A 48 SER OG : rot -90:sc= 0.482 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.72 USER MOD Single : A 51 SER OG : rot -82:sc= 0.377! USER MOD Single : A 58 LYS NZ :NH3+ -114:sc= -1.04 (180deg=-2.57!) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.299 -1.807 -2.251 1.00 0.00 N ATOM 195 CA ARG A 12 -0.908 -2.256 -2.457 1.00 0.00 C ATOM 196 C ARG A 12 0.111 -1.155 -2.143 1.00 0.00 C ATOM 197 O ARG A 12 0.396 -0.293 -2.974 1.00 0.00 O ATOM 198 CB ARG A 12 -0.713 -2.771 -3.895 1.00 0.00 C ATOM 199 CG ARG A 12 -1.973 -3.363 -4.522 1.00 0.00 C ATOM 200 CD ARG A 12 -2.451 -4.612 -3.795 1.00 0.00 C ATOM 201 NE ARG A 12 -3.684 -5.139 -4.377 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.904 -4.892 -3.900 1.00 0.00 C ATOM 203 NH1 ARG A 12 -5.071 -4.133 -2.824 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.964 -5.409 -4.506 1.00 0.00 N ATOM 0 HA ARG A 12 -0.729 -3.073 -1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.361 -1.949 -4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.070 -3.529 -3.895 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.766 -2.615 -4.513 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.776 -3.607 -5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.674 -5.376 -3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.616 -4.380 -2.743 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.606 -5.734 -5.202 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.261 -3.731 -2.352 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.010 -3.951 -2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.844 -5.993 -5.334 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.899 -5.223 -4.145 1.00 0.00 H new ATOM 218 N ILE A 13 0.634 -1.192 -0.917 1.00 0.00 N ATOM 219 CA ILE A 13 1.603 -0.207 -0.439 1.00 0.00 C ATOM 220 C ILE A 13 1.032 1.212 -0.469 1.00 0.00 C ATOM 221 O ILE A 13 0.701 1.738 -1.532 1.00 0.00 O ATOM 222 CB ILE A 13 2.917 -0.213 -1.245 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.397 -1.627 -1.556 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.992 0.533 -0.469 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.737 -2.439 -0.325 1.00 0.00 C ATOM 0 H ILE A 13 0.397 -1.906 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 13 1.820 -0.502 0.588 1.00 0.00 H new ATOM 0 HB ILE A 13 2.723 0.283 -2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.624 -2.147 -2.121 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.277 -1.570 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.921 0.529 -1.039 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.673 1.562 -0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.153 0.044 0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.070 -3.432 -0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.532 -1.942 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.854 -2.528 0.307 1.00 0.00 H new ATOM 237 N VAL A 14 0.914 1.821 0.709 1.00 0.00 N ATOM 238 CA VAL A 14 0.381 3.182 0.822 1.00 0.00 C ATOM 239 C VAL A 14 1.494 4.201 1.014 1.00 0.00 C ATOM 240 O VAL A 14 1.343 5.365 0.643 1.00 0.00 O ATOM 241 CB VAL A 14 -0.674 3.327 1.963 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.642 2.146 2.900 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.491 4.607 2.777 1.00 0.00 C ATOM 0 H VAL A 14 1.179 1.397 1.598 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.126 3.382 -0.122 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.641 3.372 1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.390 2.281 3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.860 1.234 2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.346 2.068 3.353 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.252 4.655 3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.498 4.608 3.235 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.588 5.472 2.121 1.00 0.00 H new ATOM 253 N ASP A 15 2.617 3.774 1.583 1.00 0.00 N ATOM 254 CA ASP A 15 3.734 4.694 1.796 1.00 0.00 C ATOM 255 C ASP A 15 5.021 3.906 1.994 1.00 0.00 C ATOM 256 O ASP A 15 4.973 2.688 2.087 1.00 0.00 O ATOM 257 CB ASP A 15 3.449 5.587 3.005 1.00 0.00 C ATOM 258 CG ASP A 15 4.550 6.599 3.262 1.00 0.00 C ATOM 259 OD1 ASP A 15 5.054 7.188 2.284 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.904 6.804 4.442 1.00 0.00 O ATOM 0 H ASP A 15 2.779 2.818 1.900 1.00 0.00 H new ATOM 0 HA ASP A 15 3.852 5.331 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.508 6.113 2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.322 4.963 3.890 1.00 0.00 H new ATOM 265 N GLU A 16 6.179 4.562 1.983 1.00 0.00 N ATOM 266 CA GLU A 16 7.432 3.828 2.119 1.00 0.00 C ATOM 267 C GLU A 16 8.562 4.702 2.661 1.00 0.00 C ATOM 268 O GLU A 16 8.630 5.902 2.391 1.00 0.00 O ATOM 269 CB GLU A 16 7.839 3.225 0.767 1.00 0.00 C ATOM 270 CG GLU A 16 7.122 3.842 -0.417 1.00 0.00 C ATOM 271 CD GLU A 16 7.254 5.352 -0.465 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.376 5.856 -0.260 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.232 6.028 -0.711 1.00 0.00 O ATOM 0 H GLU A 16 6.275 5.573 1.884 1.00 0.00 H new ATOM 0 HA GLU A 16 7.262 3.031 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.914 3.348 0.634 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.640 2.153 0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.521 3.418 -1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.066 3.576 -0.375 1.00 0.00 H new ATOM 280 N LYS A 17 9.474 4.057 3.378 1.00 0.00 N ATOM 281 CA LYS A 17 10.652 4.705 3.930 1.00 0.00 C ATOM 282 C LYS A 17 11.899 4.066 3.349 1.00 0.00 C ATOM 283 O LYS A 17 12.128 2.857 3.532 1.00 0.00 O ATOM 284 CB LYS A 17 10.737 4.548 5.441 1.00 0.00 C ATOM 285 CG LYS A 17 10.104 5.680 6.234 1.00 0.00 C ATOM 286 CD LYS A 17 8.816 5.265 6.935 1.00 0.00 C ATOM 287 CE LYS A 17 8.711 3.758 7.157 1.00 0.00 C ATOM 288 NZ LYS A 17 8.271 3.041 5.922 1.00 0.00 N ATOM 0 H LYS A 17 9.414 3.062 3.593 1.00 0.00 H new ATOM 0 HA LYS A 17 10.578 5.763 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.256 3.612 5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.786 4.465 5.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.816 6.039 6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.895 6.514 5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.754 5.773 7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.964 5.599 6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.678 3.370 7.477 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.005 3.558 7.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.562 2.322 6.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.854 3.722 5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.090 2.580 5.478 1.00 0.00 H new ATOM 302 N LEU A 18 12.710 4.874 2.687 1.00 0.00 N ATOM 303 CA LEU A 18 13.953 4.398 2.111 1.00 0.00 C ATOM 304 C LEU A 18 15.126 4.893 2.941 1.00 0.00 C ATOM 305 O LEU A 18 14.982 5.809 3.752 1.00 0.00 O ATOM 306 CB LEU A 18 14.117 4.877 0.667 1.00 0.00 C ATOM 307 CG LEU A 18 12.842 4.883 -0.178 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.151 5.361 -1.590 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.214 3.497 -0.210 1.00 0.00 C ATOM 0 H LEU A 18 12.527 5.866 2.536 1.00 0.00 H new ATOM 0 HA LEU A 18 13.928 3.308 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.525 5.888 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.854 4.243 0.175 1.00 0.00 H new ATOM 0 HG LEU A 18 12.128 5.570 0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.236 5.361 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.558 6.371 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.880 4.693 -2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.308 3.522 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.920 2.788 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.963 3.188 0.805 1.00 0.00 H new ATOM 321 N ASP A 19 16.281 4.290 2.733 1.00 0.00 N ATOM 322 CA ASP A 19 17.480 4.675 3.462 1.00 0.00 C ATOM 323 C ASP A 19 18.330 5.634 2.627 1.00 0.00 C ATOM 324 O ASP A 19 17.920 6.053 1.544 1.00 0.00 O ATOM 325 CB ASP A 19 18.272 3.419 3.844 1.00 0.00 C ATOM 326 CG ASP A 19 18.762 2.646 2.633 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.583 3.139 1.500 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.324 1.546 2.820 1.00 0.00 O ATOM 0 H ASP A 19 16.417 3.531 2.065 1.00 0.00 H new ATOM 0 HA ASP A 19 17.196 5.198 4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.126 3.705 4.457 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.644 2.770 4.455 1.00 0.00 H new ATOM 333 N ARG A 20 19.523 5.956 3.116 1.00 0.00 N ATOM 334 CA ARG A 20 20.430 6.851 2.387 1.00 0.00 C ATOM 335 C ARG A 20 21.093 6.113 1.220 1.00 0.00 C ATOM 336 O ARG A 20 21.823 6.703 0.423 1.00 0.00 O ATOM 337 CB ARG A 20 21.500 7.443 3.317 1.00 0.00 C ATOM 338 CG ARG A 20 21.990 6.492 4.400 1.00 0.00 C ATOM 339 CD ARG A 20 21.499 6.908 5.781 1.00 0.00 C ATOM 340 NE ARG A 20 20.040 7.013 5.839 1.00 0.00 N ATOM 341 CZ ARG A 20 19.318 6.798 6.939 1.00 0.00 C ATOM 342 NH1 ARG A 20 19.911 6.483 8.084 1.00 0.00 N ATOM 343 NH2 ARG A 20 17.998 6.907 6.895 1.00 0.00 N ATOM 0 H ARG A 20 19.887 5.617 4.006 1.00 0.00 H new ATOM 0 HA ARG A 20 19.834 7.673 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.352 7.759 2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.096 8.337 3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.645 5.482 4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.080 6.465 4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.839 6.182 6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.942 7.867 6.049 1.00 0.00 H new ATOM 0 HE ARG A 20 19.545 7.267 4.984 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.927 6.404 8.127 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.351 6.320 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.536 7.155 6.020 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.444 6.743 7.736 1.00 0.00 H new ATOM 357 N ASN A 21 20.828 4.814 1.144 1.00 0.00 N ATOM 358 CA ASN A 21 21.366 3.964 0.115 1.00 0.00 C ATOM 359 C ASN A 21 20.375 3.822 -1.034 1.00 0.00 C ATOM 360 O ASN A 21 20.718 3.338 -2.112 1.00 0.00 O ATOM 361 CB ASN A 21 21.668 2.604 0.721 1.00 0.00 C ATOM 362 CG ASN A 21 22.444 2.701 2.017 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.356 3.517 2.151 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.078 1.867 2.981 1.00 0.00 N ATOM 0 H ASN A 21 20.226 4.326 1.807 1.00 0.00 H new ATOM 0 HA ASN A 21 22.280 4.404 -0.284 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.732 2.075 0.901 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.237 2.010 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 21 22.559 1.885 3.880 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.316 1.208 2.823 1.00 0.00 H new ATOM 371 N GLY A 22 19.140 4.245 -0.785 1.00 0.00 N ATOM 372 CA GLY A 22 18.103 4.160 -1.786 1.00 0.00 C ATOM 373 C GLY A 22 17.374 2.833 -1.732 1.00 0.00 C ATOM 374 O GLY A 22 16.590 2.500 -2.620 1.00 0.00 O ATOM 0 H GLY A 22 18.841 4.648 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.390 4.972 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.541 4.294 -2.775 1.00 0.00 H new ATOM 378 N ALA A 23 17.642 2.084 -0.673 1.00 0.00 N ATOM 379 CA ALA A 23 17.037 0.794 -0.455 1.00 0.00 C ATOM 380 C ALA A 23 15.794 0.955 0.396 1.00 0.00 C ATOM 381 O ALA A 23 15.730 1.829 1.258 1.00 0.00 O ATOM 382 CB ALA A 23 18.038 -0.132 0.215 1.00 0.00 C ATOM 0 H ALA A 23 18.292 2.364 0.061 1.00 0.00 H new ATOM 0 HA ALA A 23 16.748 0.355 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.579 -1.107 0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.913 -0.246 -0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.341 0.292 1.172 1.00 0.00 H new ATOM 388 N VAL A 24 14.805 0.126 0.146 1.00 0.00 N ATOM 389 CA VAL A 24 13.555 0.198 0.882 1.00 0.00 C ATOM 390 C VAL A 24 13.672 -0.498 2.228 1.00 0.00 C ATOM 391 O VAL A 24 13.835 -1.716 2.298 1.00 0.00 O ATOM 392 CB VAL A 24 12.425 -0.419 0.055 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.079 -0.192 0.727 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.460 0.169 -1.349 1.00 0.00 C ATOM 0 H VAL A 24 14.839 -0.608 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 24 13.326 1.247 1.068 1.00 0.00 H new ATOM 0 HB VAL A 24 12.567 -1.498 -0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.290 -0.639 0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.083 -0.652 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.898 0.878 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.658 -0.265 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.327 1.250 -1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.420 -0.056 -1.814 1.00 0.00 H new ATOM 404 N LYS A 25 13.612 0.287 3.296 1.00 0.00 N ATOM 405 CA LYS A 25 13.739 -0.254 4.638 1.00 0.00 C ATOM 406 C LYS A 25 12.389 -0.588 5.257 1.00 0.00 C ATOM 407 O LYS A 25 12.283 -1.540 6.031 1.00 0.00 O ATOM 408 CB LYS A 25 14.499 0.726 5.537 1.00 0.00 C ATOM 409 CG LYS A 25 15.983 0.817 5.211 1.00 0.00 C ATOM 410 CD LYS A 25 16.634 -0.558 5.212 1.00 0.00 C ATOM 411 CE LYS A 25 18.144 -0.462 5.356 1.00 0.00 C ATOM 412 NZ LYS A 25 18.553 -0.182 6.760 1.00 0.00 N ATOM 0 H LYS A 25 13.477 1.297 3.257 1.00 0.00 H new ATOM 0 HA LYS A 25 14.300 -1.185 4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.052 1.716 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.381 0.421 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.115 1.284 4.235 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.479 1.457 5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.227 -1.153 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.389 -1.078 4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.600 -1.395 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.521 0.326 4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.590 -0.208 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.210 0.759 7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.144 -0.901 7.391 1.00 0.00 H new ATOM 426 N LEU A 26 11.358 0.191 4.946 1.00 0.00 N ATOM 427 CA LEU A 26 10.040 -0.066 5.531 1.00 0.00 C ATOM 428 C LEU A 26 8.908 0.418 4.643 1.00 0.00 C ATOM 429 O LEU A 26 9.112 1.257 3.781 1.00 0.00 O ATOM 430 CB LEU A 26 9.944 0.650 6.876 1.00 0.00 C ATOM 431 CG LEU A 26 10.039 -0.244 8.103 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.428 0.579 9.320 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.718 -0.956 8.336 1.00 0.00 C ATOM 0 H LEU A 26 11.402 0.987 4.309 1.00 0.00 H new ATOM 0 HA LEU A 26 9.938 -1.145 5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.738 1.395 6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.998 1.190 6.914 1.00 0.00 H new ATOM 0 HG LEU A 26 10.810 -0.996 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.493 -0.071 10.193 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.395 1.051 9.146 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.675 1.348 9.495 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.798 -1.593 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.930 -0.219 8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.476 -1.568 7.467 1.00 0.00 H new ATOM 445 N TYR A 27 7.703 -0.107 4.853 1.00 0.00 N ATOM 446 CA TYR A 27 6.535 0.300 4.073 1.00 0.00 C ATOM 447 C TYR A 27 5.351 0.553 5.001 1.00 0.00 C ATOM 448 O TYR A 27 5.203 -0.108 6.029 1.00 0.00 O ATOM 449 CB TYR A 27 6.095 -0.793 3.092 1.00 0.00 C ATOM 450 CG TYR A 27 7.006 -1.019 1.916 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.117 -0.080 0.910 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.722 -2.192 1.803 1.00 0.00 C ATOM 453 CE1 TYR A 27 7.932 -0.299 -0.181 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.532 -2.434 0.717 1.00 0.00 C ATOM 455 CZ TYR A 27 8.638 -1.482 -0.276 1.00 0.00 C ATOM 456 OH TYR A 27 9.444 -1.716 -1.366 1.00 0.00 O ATOM 0 H TYR A 27 7.509 -0.817 5.559 1.00 0.00 H new ATOM 0 HA TYR A 27 6.823 1.198 3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.000 -1.730 3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.103 -0.541 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.557 0.841 0.978 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.646 -2.936 2.582 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.017 0.449 -0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.080 -3.362 0.643 1.00 0.00 H new ATOM 0 HH TYR A 27 9.869 -2.594 -1.276 1.00 0.00 H new ATOM 466 N ARG A 28 4.489 1.471 4.600 1.00 0.00 N ATOM 467 CA ARG A 28 3.284 1.781 5.342 1.00 0.00 C ATOM 468 C ARG A 28 2.101 1.164 4.638 1.00 0.00 C ATOM 469 O ARG A 28 1.912 1.393 3.421 1.00 0.00 O ATOM 470 CB ARG A 28 3.034 3.279 5.434 1.00 0.00 C ATOM 471 CG ARG A 28 1.710 3.624 6.105 1.00 0.00 C ATOM 472 CD ARG A 28 1.623 5.097 6.453 1.00 0.00 C ATOM 473 NE ARG A 28 0.253 5.522 6.740 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.274 5.559 7.962 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.421 5.133 9.009 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.508 6.012 8.137 1.00 0.00 N ATOM 0 H ARG A 28 4.607 2.022 3.750 1.00 0.00 H new ATOM 0 HA ARG A 28 3.412 1.384 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.848 3.744 5.990 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.048 3.706 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.886 3.358 5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.596 3.029 7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.253 5.301 7.319 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.018 5.687 5.626 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.334 5.807 5.956 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.367 4.774 8.881 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.009 5.165 9.942 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.052 6.332 7.336 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.913 6.041 9.073 1.00 0.00 H new ATOM 490 N ILE A 29 1.329 0.391 5.413 1.00 0.00 N ATOM 491 CA ILE A 29 0.138 -0.287 4.921 1.00 0.00 C ATOM 492 C ILE A 29 -1.056 0.044 5.810 1.00 0.00 C ATOM 493 O ILE A 29 -1.204 -0.508 6.897 1.00 0.00 O ATOM 494 CB ILE A 29 0.339 -1.814 4.889 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.644 -2.147 4.149 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.870 -2.494 4.252 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.519 -3.212 3.081 1.00 0.00 C ATOM 0 H ILE A 29 1.519 0.222 6.401 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.049 0.061 3.905 1.00 0.00 H new ATOM 0 HB ILE A 29 0.424 -2.195 5.907 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.026 -1.236 3.689 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.386 -2.471 4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.714 -3.573 4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.764 -2.265 4.832 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.996 -2.131 3.232 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.491 -3.377 2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.170 -4.141 3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.805 -2.886 2.324 1.00 0.00 H new ATOM 509 N ARG A 30 -1.893 0.955 5.341 1.00 0.00 N ATOM 510 CA ARG A 30 -3.069 1.381 6.075 1.00 0.00 C ATOM 511 C ARG A 30 -4.247 0.461 5.776 1.00 0.00 C ATOM 512 O ARG A 30 -4.286 -0.182 4.728 1.00 0.00 O ATOM 513 CB ARG A 30 -3.411 2.830 5.711 1.00 0.00 C ATOM 514 CG ARG A 30 -3.628 3.057 4.224 1.00 0.00 C ATOM 515 CD ARG A 30 -4.742 4.056 3.969 1.00 0.00 C ATOM 516 NE ARG A 30 -4.647 5.222 4.848 1.00 0.00 N ATOM 517 CZ ARG A 30 -3.898 6.293 4.588 1.00 0.00 C ATOM 518 NH1 ARG A 30 -3.177 6.360 3.474 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.871 7.304 5.448 1.00 0.00 N ATOM 0 H ARG A 30 -1.775 1.419 4.440 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.859 1.326 7.143 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.311 3.126 6.249 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.606 3.480 6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.704 3.418 3.772 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.870 2.110 3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.705 4.382 2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.706 3.569 4.116 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.187 5.215 5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.194 5.587 2.809 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.607 7.184 3.284 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.423 7.260 6.305 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.299 8.125 5.252 1.00 0.00 H new ATOM 668 N ASP A 39 -3.687 2.041 11.299 1.00 0.00 N ATOM 669 CA ASP A 39 -2.767 1.658 10.231 1.00 0.00 C ATOM 670 C ASP A 39 -1.427 1.324 10.859 1.00 0.00 C ATOM 671 O ASP A 39 -1.135 1.811 11.953 1.00 0.00 O ATOM 672 CB ASP A 39 -2.600 2.810 9.237 1.00 0.00 C ATOM 673 CG ASP A 39 -3.920 3.258 8.641 1.00 0.00 C ATOM 674 OD1 ASP A 39 -4.751 2.386 8.313 1.00 0.00 O ATOM 675 OD2 ASP A 39 -4.122 4.484 8.501 1.00 0.00 O ATOM 0 HA ASP A 39 -3.160 0.796 9.693 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.127 3.654 9.740 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.930 2.500 8.435 1.00 0.00 H new ATOM 680 N THR A 40 -0.590 0.519 10.209 1.00 0.00 N ATOM 681 CA THR A 40 0.701 0.182 10.786 1.00 0.00 C ATOM 682 C THR A 40 1.748 0.000 9.690 1.00 0.00 C ATOM 683 O THR A 40 1.440 0.055 8.491 1.00 0.00 O ATOM 684 CB THR A 40 0.595 -1.092 11.626 1.00 0.00 C ATOM 685 OG1 THR A 40 1.846 -1.756 11.715 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.410 -2.080 11.080 1.00 0.00 C ATOM 0 H THR A 40 -0.780 0.097 9.300 1.00 0.00 H new ATOM 0 HA THR A 40 1.011 1.004 11.432 1.00 0.00 H new ATOM 0 HB THR A 40 0.263 -0.757 12.609 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.749 -2.566 12.259 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.438 -2.962 11.720 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.397 -1.618 11.055 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.121 -2.373 10.071 1.00 0.00 H new ATOM 694 N TRP A 41 2.989 -0.198 10.111 1.00 0.00 N ATOM 695 CA TRP A 41 4.090 -0.368 9.189 1.00 0.00 C ATOM 696 C TRP A 41 4.662 -1.779 9.265 1.00 0.00 C ATOM 697 O TRP A 41 4.655 -2.424 10.314 1.00 0.00 O ATOM 698 CB TRP A 41 5.173 0.672 9.481 1.00 0.00 C ATOM 699 CG TRP A 41 4.629 2.066 9.523 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.722 2.564 10.410 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.941 3.134 8.628 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.443 3.876 10.114 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.187 4.253 9.024 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.784 3.248 7.526 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.258 5.473 8.354 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.856 4.454 6.858 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.098 5.554 7.275 1.00 0.00 C ATOM 0 H TRP A 41 3.254 -0.244 11.095 1.00 0.00 H new ATOM 0 HA TRP A 41 3.718 -0.220 8.175 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.647 0.441 10.435 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.948 0.610 8.717 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.286 2.008 11.227 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.790 4.473 10.621 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.374 2.405 7.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.673 6.323 8.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.507 4.550 6.001 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.177 6.486 6.735 1.00 0.00 H new ATOM 718 N GLU A 42 5.171 -2.224 8.134 1.00 0.00 N ATOM 719 CA GLU A 42 5.772 -3.526 7.992 1.00 0.00 C ATOM 720 C GLU A 42 6.990 -3.415 7.087 1.00 0.00 C ATOM 721 O GLU A 42 7.065 -2.504 6.274 1.00 0.00 O ATOM 722 CB GLU A 42 4.774 -4.505 7.372 1.00 0.00 C ATOM 723 CG GLU A 42 3.331 -4.018 7.358 1.00 0.00 C ATOM 724 CD GLU A 42 2.333 -5.153 7.245 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.372 -5.876 6.229 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.513 -5.318 8.173 1.00 0.00 O ATOM 0 H GLU A 42 5.176 -1.677 7.273 1.00 0.00 H new ATOM 0 HA GLU A 42 6.066 -3.893 8.976 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.082 -4.717 6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.820 -5.446 7.920 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.133 -3.455 8.270 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.191 -3.332 6.523 1.00 0.00 H new ATOM 733 N PRO A 43 7.950 -4.342 7.180 1.00 0.00 N ATOM 734 CA PRO A 43 9.124 -4.308 6.320 1.00 0.00 C ATOM 735 C PRO A 43 8.751 -4.651 4.880 1.00 0.00 C ATOM 736 O PRO A 43 7.620 -5.046 4.606 1.00 0.00 O ATOM 737 CB PRO A 43 10.068 -5.366 6.897 1.00 0.00 C ATOM 738 CG PRO A 43 9.397 -5.924 8.116 1.00 0.00 C ATOM 739 CD PRO A 43 7.954 -5.490 8.088 1.00 0.00 C ATOM 0 HA PRO A 43 9.581 -3.319 6.294 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.260 -6.152 6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.032 -4.926 7.153 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.468 -7.012 8.127 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.887 -5.563 9.020 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.304 -6.287 7.727 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.600 -5.215 9.082 1.00 0.00 H new ATOM 747 N PRO A 44 9.706 -4.562 3.943 1.00 0.00 N ATOM 748 CA PRO A 44 9.463 -4.889 2.541 1.00 0.00 C ATOM 749 C PRO A 44 9.630 -6.369 2.269 1.00 0.00 C ATOM 750 O PRO A 44 8.850 -6.986 1.547 1.00 0.00 O ATOM 751 CB PRO A 44 10.550 -4.086 1.855 1.00 0.00 C ATOM 752 CG PRO A 44 11.691 -4.182 2.758 1.00 0.00 C ATOM 753 CD PRO A 44 11.118 -4.187 4.164 1.00 0.00 C ATOM 0 HA PRO A 44 8.451 -4.661 2.207 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.785 -4.493 0.872 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.246 -3.050 1.707 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.263 -5.090 2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.371 -3.342 2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.630 -4.903 4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.207 -3.211 4.640 1.00 0.00 H new ATOM 761 N GLU A 45 10.683 -6.916 2.838 1.00 0.00 N ATOM 762 CA GLU A 45 11.002 -8.332 2.680 1.00 0.00 C ATOM 763 C GLU A 45 9.787 -9.204 3.005 1.00 0.00 C ATOM 764 O GLU A 45 9.653 -10.314 2.490 1.00 0.00 O ATOM 765 CB GLU A 45 12.181 -8.717 3.579 1.00 0.00 C ATOM 766 CG GLU A 45 13.539 -8.394 2.976 1.00 0.00 C ATOM 767 CD GLU A 45 14.596 -9.418 3.340 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.252 -10.613 3.450 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.770 -9.025 3.515 1.00 0.00 O ATOM 0 H GLU A 45 11.343 -6.401 3.421 1.00 0.00 H new ATOM 0 HA GLU A 45 11.280 -8.502 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.084 -8.198 4.533 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.132 -9.785 3.791 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.448 -8.341 1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.859 -7.410 3.317 1.00 0.00 H new ATOM 776 N ASN A 46 8.891 -8.683 3.846 1.00 0.00 N ATOM 777 CA ASN A 46 7.681 -9.390 4.220 1.00 0.00 C ATOM 778 C ASN A 46 6.752 -9.489 3.019 1.00 0.00 C ATOM 779 O ASN A 46 5.951 -10.418 2.905 1.00 0.00 O ATOM 780 CB ASN A 46 6.977 -8.641 5.347 1.00 0.00 C ATOM 781 CG ASN A 46 7.618 -8.855 6.703 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.701 -9.427 6.813 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.938 -8.390 7.748 1.00 0.00 N ATOM 0 H ASN A 46 8.989 -7.765 4.280 1.00 0.00 H new ATOM 0 HA ASN A 46 7.942 -10.393 4.558 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.974 -7.575 5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.936 -8.960 5.391 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.312 -8.502 8.690 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.043 -7.922 7.607 1.00 0.00 H new ATOM 790 N LEU A 47 6.871 -8.509 2.129 1.00 0.00 N ATOM 791 CA LEU A 47 6.053 -8.460 0.927 1.00 0.00 C ATOM 792 C LEU A 47 6.716 -9.231 -0.207 1.00 0.00 C ATOM 793 O LEU A 47 6.469 -8.955 -1.380 1.00 0.00 O ATOM 794 CB LEU A 47 5.835 -7.027 0.458 1.00 0.00 C ATOM 795 CG LEU A 47 6.180 -5.912 1.444 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.515 -4.659 0.673 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.043 -5.637 2.408 1.00 0.00 C ATOM 0 H LEU A 47 7.530 -7.736 2.220 1.00 0.00 H new ATOM 0 HA LEU A 47 5.093 -8.910 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.424 -6.874 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.787 -6.918 0.178 1.00 0.00 H new ATOM 0 HG LEU A 47 7.037 -6.233 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.762 -3.858 1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.368 -4.850 0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.657 -4.363 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.330 -4.838 3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.157 -5.336 1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.823 -6.540 2.978 1.00 0.00 H new ATOM 809 N SER A 48 7.566 -10.180 0.140 1.00 0.00 N ATOM 810 CA SER A 48 8.263 -10.974 -0.861 1.00 0.00 C ATOM 811 C SER A 48 7.266 -11.719 -1.739 1.00 0.00 C ATOM 812 O SER A 48 7.361 -11.691 -2.967 1.00 0.00 O ATOM 813 CB SER A 48 9.213 -11.968 -0.190 1.00 0.00 C ATOM 814 OG SER A 48 8.616 -12.551 0.956 1.00 0.00 O ATOM 0 H SER A 48 7.792 -10.421 1.105 1.00 0.00 H new ATOM 0 HA SER A 48 8.846 -10.299 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.486 -12.750 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.134 -11.460 0.095 1.00 0.00 H new ATOM 0 HG SER A 48 8.821 -12.006 1.744 1.00 0.00 H new ATOM 820 N GLY A 49 6.321 -12.395 -1.101 1.00 0.00 N ATOM 821 CA GLY A 49 5.330 -13.150 -1.835 1.00 0.00 C ATOM 822 C GLY A 49 4.137 -12.321 -2.272 1.00 0.00 C ATOM 823 O GLY A 49 3.213 -12.855 -2.885 1.00 0.00 O ATOM 0 H GLY A 49 6.224 -12.433 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.799 -13.589 -2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.981 -13.975 -1.214 1.00 0.00 H new ATOM 827 N CYS A 50 4.128 -11.020 -1.961 1.00 0.00 N ATOM 828 CA CYS A 50 3.002 -10.180 -2.355 1.00 0.00 C ATOM 829 C CYS A 50 2.705 -10.349 -3.837 1.00 0.00 C ATOM 830 O CYS A 50 1.676 -10.921 -4.199 1.00 0.00 O ATOM 831 CB CYS A 50 3.256 -8.711 -2.005 1.00 0.00 C ATOM 832 SG CYS A 50 2.289 -8.117 -0.596 1.00 0.00 S ATOM 0 H CYS A 50 4.869 -10.539 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 50 2.125 -10.502 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.316 -8.577 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.028 -8.095 -2.875 1.00 0.00 H new ATOM 0 HG CYS A 50 2.571 -6.868 -0.372 1.00 0.00 H new ATOM 838 N SER A 51 3.600 -9.880 -4.698 1.00 0.00 N ATOM 839 CA SER A 51 3.460 -9.994 -6.153 1.00 0.00 C ATOM 840 C SER A 51 2.511 -8.959 -6.751 1.00 0.00 C ATOM 841 O SER A 51 2.940 -8.078 -7.509 1.00 0.00 O ATOM 842 CB SER A 51 3.010 -11.407 -6.547 1.00 0.00 C ATOM 843 OG SER A 51 1.597 -11.506 -6.602 1.00 0.00 O ATOM 0 H SER A 51 4.454 -9.404 -4.407 1.00 0.00 H new ATOM 0 HA SER A 51 4.448 -9.795 -6.568 1.00 0.00 H new ATOM 0 HB2 SER A 51 3.432 -11.667 -7.518 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.399 -12.128 -5.827 1.00 0.00 H new ATOM 0 HG SER A 51 1.244 -11.652 -5.699 1.00 0.00 H new ATOM 849 N ALA A 52 1.241 -9.026 -6.390 1.00 0.00 N ATOM 850 CA ALA A 52 0.277 -8.069 -6.903 1.00 0.00 C ATOM 851 C ALA A 52 0.515 -6.718 -6.271 1.00 0.00 C ATOM 852 O ALA A 52 0.570 -5.691 -6.948 1.00 0.00 O ATOM 853 CB ALA A 52 -1.145 -8.543 -6.637 1.00 0.00 C ATOM 0 H ALA A 52 0.857 -9.723 -5.752 1.00 0.00 H new ATOM 0 HA ALA A 52 0.405 -7.982 -7.982 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.852 -7.812 -7.029 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.306 -9.503 -7.128 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.297 -8.654 -5.563 1.00 0.00 H new ATOM 859 N VAL A 53 0.634 -6.736 -4.959 1.00 0.00 N ATOM 860 CA VAL A 53 0.844 -5.529 -4.194 1.00 0.00 C ATOM 861 C VAL A 53 2.103 -4.799 -4.619 1.00 0.00 C ATOM 862 O VAL A 53 2.077 -3.597 -4.902 1.00 0.00 O ATOM 863 CB VAL A 53 0.947 -5.845 -2.689 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.235 -4.590 -1.876 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.312 -6.539 -2.198 1.00 0.00 C ATOM 0 H VAL A 53 0.588 -7.586 -4.397 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.017 -4.889 -4.385 1.00 0.00 H new ATOM 0 HB VAL A 53 1.787 -6.525 -2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.301 -4.848 -0.819 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.179 -4.153 -2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.431 -3.869 -2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.218 -6.753 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.173 -5.891 -2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.450 -7.472 -2.745 1.00 0.00 H new ATOM 875 N LEU A 54 3.211 -5.520 -4.652 1.00 0.00 N ATOM 876 CA LEU A 54 4.467 -4.915 -5.031 1.00 0.00 C ATOM 877 C LEU A 54 4.380 -4.368 -6.430 1.00 0.00 C ATOM 878 O LEU A 54 4.880 -3.289 -6.703 1.00 0.00 O ATOM 879 CB LEU A 54 5.618 -5.920 -4.954 1.00 0.00 C ATOM 880 CG LEU A 54 5.741 -6.706 -3.648 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.032 -7.514 -3.644 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.692 -5.771 -2.442 1.00 0.00 C ATOM 0 H LEU A 54 3.263 -6.513 -4.423 1.00 0.00 H new ATOM 0 HA LEU A 54 4.666 -4.105 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.508 -6.631 -5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.552 -5.384 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 54 4.896 -7.391 -3.577 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.110 -8.070 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.028 -8.211 -4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.883 -6.840 -3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.781 -6.354 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.515 -5.058 -2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.745 -5.232 -2.438 1.00 0.00 H new ATOM 894 N ALA A 55 3.767 -5.125 -7.323 1.00 0.00 N ATOM 895 CA ALA A 55 3.661 -4.692 -8.702 1.00 0.00 C ATOM 896 C ALA A 55 2.877 -3.389 -8.872 1.00 0.00 C ATOM 897 O ALA A 55 3.280 -2.531 -9.688 1.00 0.00 O ATOM 898 CB ALA A 55 3.050 -5.794 -9.553 1.00 0.00 C ATOM 0 H ALA A 55 3.341 -6.030 -7.121 1.00 0.00 H new ATOM 0 HA ALA A 55 4.676 -4.484 -9.041 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.976 -5.456 -10.587 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.680 -6.682 -9.506 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.055 -6.035 -9.177 1.00 0.00 H new ATOM 904 N GLU A 56 1.767 -3.189 -8.130 1.00 0.00 N ATOM 905 CA GLU A 56 1.031 -1.964 -8.325 1.00 0.00 C ATOM 906 C GLU A 56 1.870 -0.829 -7.786 1.00 0.00 C ATOM 907 O GLU A 56 1.916 0.246 -8.363 1.00 0.00 O ATOM 908 CB GLU A 56 -0.340 -1.991 -7.640 1.00 0.00 C ATOM 909 CG GLU A 56 -0.439 -1.079 -6.439 1.00 0.00 C ATOM 910 CD GLU A 56 -1.873 -0.868 -5.982 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.794 -1.339 -6.682 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.072 -0.232 -4.926 1.00 0.00 O ATOM 0 H GLU A 56 1.392 -3.832 -7.433 1.00 0.00 H new ATOM 0 HA GLU A 56 0.837 -1.833 -9.390 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.103 -1.707 -8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.560 -3.012 -7.329 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.142 -1.501 -5.618 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.007 -0.114 -6.682 1.00 0.00 H new ATOM 919 N TRP A 57 2.527 -1.080 -6.656 1.00 0.00 N ATOM 920 CA TRP A 57 3.349 -0.061 -6.039 1.00 0.00 C ATOM 921 C TRP A 57 4.465 0.391 -6.974 1.00 0.00 C ATOM 922 O TRP A 57 4.559 1.571 -7.301 1.00 0.00 O ATOM 923 CB TRP A 57 3.926 -0.556 -4.717 1.00 0.00 C ATOM 924 CG TRP A 57 4.543 0.553 -3.943 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.830 0.642 -3.526 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.896 1.760 -3.534 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.030 1.831 -2.891 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.856 2.539 -2.882 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.597 2.254 -3.663 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.561 3.794 -2.359 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.305 3.497 -3.143 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.286 4.257 -2.500 1.00 0.00 C ATOM 0 H TRP A 57 2.503 -1.971 -6.160 1.00 0.00 H new ATOM 0 HA TRP A 57 2.711 0.799 -5.836 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.137 -1.019 -4.125 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.673 -1.326 -4.910 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.584 -0.116 -3.675 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.913 2.144 -2.487 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.835 1.673 -4.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.316 4.382 -1.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.303 3.889 -3.234 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.029 5.230 -2.107 1.00 0.00 H new ATOM 943 N LYS A 58 5.309 -0.543 -7.412 1.00 0.00 N ATOM 944 CA LYS A 58 6.411 -0.195 -8.310 1.00 0.00 C ATOM 945 C LYS A 58 5.907 0.628 -9.486 1.00 0.00 C ATOM 946 O LYS A 58 6.437 1.701 -9.772 1.00 0.00 O ATOM 947 CB LYS A 58 7.172 -1.415 -8.828 1.00 0.00 C ATOM 948 CG LYS A 58 6.388 -2.687 -8.791 1.00 0.00 C ATOM 949 CD LYS A 58 6.780 -3.621 -9.929 1.00 0.00 C ATOM 950 CE LYS A 58 6.558 -2.973 -11.288 1.00 0.00 C ATOM 951 NZ LYS A 58 7.811 -2.375 -11.830 1.00 0.00 N ATOM 0 H LYS A 58 5.254 -1.531 -7.165 1.00 0.00 H new ATOM 0 HA LYS A 58 7.109 0.395 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.486 -1.225 -9.854 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.078 -1.542 -8.236 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.550 -3.188 -7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.324 -2.461 -8.855 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.828 -3.901 -9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.197 -4.540 -9.864 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.179 -3.718 -11.988 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.795 -2.200 -11.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.709 -1.341 -11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.608 -2.615 -11.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.991 -2.751 -12.783 1.00 0.00 H new ATOM 965 N ARG A 59 4.881 0.127 -10.176 1.00 0.00 N ATOM 966 CA ARG A 59 4.338 0.852 -11.319 1.00 0.00 C ATOM 967 C ARG A 59 3.811 2.228 -10.901 1.00 0.00 C ATOM 968 O ARG A 59 3.783 3.164 -11.700 1.00 0.00 O ATOM 969 CB ARG A 59 3.229 0.034 -11.978 1.00 0.00 C ATOM 970 CG ARG A 59 3.753 -1.154 -12.770 1.00 0.00 C ATOM 971 CD ARG A 59 3.149 -1.216 -14.163 1.00 0.00 C ATOM 972 NE ARG A 59 3.394 0.007 -14.925 1.00 0.00 N ATOM 973 CZ ARG A 59 3.377 0.073 -16.256 1.00 0.00 C ATOM 974 NH1 ARG A 59 3.137 -1.012 -16.983 1.00 0.00 N ATOM 975 NH2 ARG A 59 3.602 1.230 -16.864 1.00 0.00 N ATOM 0 H ARG A 59 4.420 -0.759 -9.968 1.00 0.00 H new ATOM 0 HA ARG A 59 5.142 1.007 -12.039 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.544 -0.323 -11.209 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.655 0.680 -12.642 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.838 -1.089 -12.847 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.526 -2.076 -12.234 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.567 -2.067 -14.701 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.075 -1.384 -14.084 1.00 0.00 H new ATOM 0 HE ARG A 59 3.590 0.863 -14.406 1.00 0.00 H new ATOM 0 HH11 ARG A 59 2.964 -1.906 -16.523 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.126 -0.952 -18.001 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.788 2.068 -16.313 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.589 1.282 -17.883 1.00 0.00 H new ATOM 989 N ARG A 60 3.380 2.330 -9.647 1.00 0.00 N ATOM 990 CA ARG A 60 2.817 3.568 -9.101 1.00 0.00 C ATOM 991 C ARG A 60 3.884 4.497 -8.514 1.00 0.00 C ATOM 992 O ARG A 60 3.691 5.710 -8.446 1.00 0.00 O ATOM 993 CB ARG A 60 1.772 3.224 -8.033 1.00 0.00 C ATOM 994 CG ARG A 60 0.409 2.815 -8.591 1.00 0.00 C ATOM 995 CD ARG A 60 -0.004 3.655 -9.791 1.00 0.00 C ATOM 996 NE ARG A 60 0.309 2.991 -11.057 1.00 0.00 N ATOM 997 CZ ARG A 60 -0.606 2.535 -11.916 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.902 2.683 -11.669 1.00 0.00 N ATOM 999 NH2 ARG A 60 -0.219 1.929 -13.031 1.00 0.00 N ATOM 0 H ARG A 60 3.410 1.560 -8.979 1.00 0.00 H new ATOM 0 HA ARG A 60 2.351 4.107 -9.926 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.156 2.413 -7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.640 4.087 -7.380 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.438 1.764 -8.880 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.344 2.910 -7.809 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.074 3.856 -9.742 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.504 4.619 -9.751 1.00 0.00 H new ATOM 0 HE ARG A 60 1.292 2.868 -11.300 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.208 3.149 -10.815 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.591 2.330 -12.333 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.775 1.813 -13.230 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.915 1.579 -13.689 1.00 0.00 H new