USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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+ -136:sc= -9.33! (180deg=-14!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 25 LYS NZ :NH3+ -115:sc= 0.285 (180deg=-0.962) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.139 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.573 USER MOD Single : A 46 ASN : amide:sc= -4.73! C(o=-4.7!,f=-7.5!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -2.057 -1.130 -3.054 1.00 0.00 N ATOM 195 CA ARG A 12 -0.654 -1.402 -3.349 1.00 0.00 C ATOM 196 C ARG A 12 0.260 -0.525 -2.508 1.00 0.00 C ATOM 197 O ARG A 12 0.812 0.431 -3.022 1.00 0.00 O ATOM 198 CB ARG A 12 -0.354 -1.107 -4.824 1.00 0.00 C ATOM 199 CG ARG A 12 -0.718 0.315 -5.236 1.00 0.00 C ATOM 200 CD ARG A 12 -1.711 0.360 -6.390 1.00 0.00 C ATOM 201 NE ARG A 12 -3.022 -0.170 -6.018 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.178 0.313 -6.473 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.194 1.310 -7.352 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.324 -0.213 -6.061 1.00 0.00 N ATOM 0 HA ARG A 12 -0.473 -2.453 -3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.706 -1.273 -5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.903 -1.812 -5.448 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.140 0.840 -4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.188 0.849 -5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.822 1.389 -6.731 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.315 -0.213 -7.229 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.054 -0.958 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.317 1.712 -7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.083 1.673 -7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.320 -0.987 -5.396 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.209 0.156 -6.409 1.00 0.00 H new ATOM 218 N ILE A 13 0.434 -0.832 -1.229 1.00 0.00 N ATOM 219 CA ILE A 13 1.306 -0.008 -0.391 1.00 0.00 C ATOM 220 C ILE A 13 0.779 1.429 -0.329 1.00 0.00 C ATOM 221 O ILE A 13 0.189 1.924 -1.288 1.00 0.00 O ATOM 222 CB ILE A 13 2.736 0.065 -0.965 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.336 -1.316 -1.230 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.644 0.879 -0.056 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.855 -2.016 0.007 1.00 0.00 C ATOM 0 H ILE A 13 -0.002 -1.623 -0.756 1.00 0.00 H new ATOM 0 HA ILE A 13 1.320 -0.469 0.597 1.00 0.00 H new ATOM 0 HB ILE A 13 2.660 0.568 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.579 -1.945 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.152 -1.214 -1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.647 0.916 -0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.252 1.892 0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.685 0.413 0.929 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.263 -2.988 -0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.637 -1.411 0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.039 -2.154 0.717 1.00 0.00 H new ATOM 237 N VAL A 14 1.012 2.105 0.788 1.00 0.00 N ATOM 238 CA VAL A 14 0.570 3.490 0.934 1.00 0.00 C ATOM 239 C VAL A 14 1.755 4.436 1.163 1.00 0.00 C ATOM 240 O VAL A 14 1.635 5.642 0.943 1.00 0.00 O ATOM 241 CB VAL A 14 -0.472 3.635 2.067 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.080 2.802 3.260 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.670 5.085 2.486 1.00 0.00 C ATOM 0 H VAL A 14 1.499 1.724 1.599 1.00 0.00 H new ATOM 0 HA VAL A 14 0.090 3.774 -0.002 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.422 3.274 1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.826 2.918 4.046 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.021 1.754 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.891 3.131 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.411 5.135 3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.276 5.493 2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.017 5.666 1.632 1.00 0.00 H new ATOM 253 N ASP A 15 2.908 3.894 1.568 1.00 0.00 N ATOM 254 CA ASP A 15 4.096 4.727 1.782 1.00 0.00 C ATOM 255 C ASP A 15 5.348 3.868 1.885 1.00 0.00 C ATOM 256 O ASP A 15 5.262 2.647 1.919 1.00 0.00 O ATOM 257 CB ASP A 15 3.949 5.583 3.038 1.00 0.00 C ATOM 258 CG ASP A 15 4.555 6.965 2.874 1.00 0.00 C ATOM 259 OD1 ASP A 15 3.887 7.841 2.285 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.697 7.173 3.337 1.00 0.00 O ATOM 0 H ASP A 15 3.044 2.900 1.752 1.00 0.00 H new ATOM 0 HA ASP A 15 4.193 5.388 0.921 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.892 5.680 3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.428 5.077 3.877 1.00 0.00 H new ATOM 265 N GLU A 16 6.516 4.496 1.867 1.00 0.00 N ATOM 266 CA GLU A 16 7.759 3.739 1.913 1.00 0.00 C ATOM 267 C GLU A 16 8.902 4.538 2.551 1.00 0.00 C ATOM 268 O GLU A 16 9.022 5.744 2.347 1.00 0.00 O ATOM 269 CB GLU A 16 8.140 3.284 0.497 1.00 0.00 C ATOM 270 CG GLU A 16 7.399 4.032 -0.599 1.00 0.00 C ATOM 271 CD GLU A 16 7.617 5.531 -0.536 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.762 5.953 -0.268 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.644 6.284 -0.755 1.00 0.00 O ATOM 0 H GLU A 16 6.629 5.509 1.822 1.00 0.00 H new ATOM 0 HA GLU A 16 7.595 2.865 2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.213 3.419 0.357 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.937 2.218 0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.726 3.662 -1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.333 3.821 -0.520 1.00 0.00 H new ATOM 280 N LYS A 17 9.765 3.830 3.283 1.00 0.00 N ATOM 281 CA LYS A 17 10.935 4.431 3.918 1.00 0.00 C ATOM 282 C LYS A 17 12.215 3.808 3.377 1.00 0.00 C ATOM 283 O LYS A 17 12.425 2.582 3.482 1.00 0.00 O ATOM 284 CB LYS A 17 10.933 4.251 5.433 1.00 0.00 C ATOM 285 CG LYS A 17 10.363 5.440 6.200 1.00 0.00 C ATOM 286 CD LYS A 17 9.035 5.128 6.881 1.00 0.00 C ATOM 287 CE LYS A 17 8.775 3.632 7.009 1.00 0.00 C ATOM 288 NZ LYS A 17 8.347 3.032 5.707 1.00 0.00 N ATOM 0 H LYS A 17 9.671 2.828 3.451 1.00 0.00 H new ATOM 0 HA LYS A 17 10.892 5.496 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.355 3.361 5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.955 4.072 5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.084 5.760 6.952 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.226 6.276 5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.025 5.580 7.873 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.225 5.586 6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.679 3.134 7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.004 3.459 7.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.548 2.387 5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.055 3.788 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.140 2.503 5.291 1.00 0.00 H new ATOM 302 N LEU A 18 13.064 4.673 2.838 1.00 0.00 N ATOM 303 CA LEU A 18 14.352 4.288 2.288 1.00 0.00 C ATOM 304 C LEU A 18 15.465 4.607 3.277 1.00 0.00 C ATOM 305 O LEU A 18 15.217 5.158 4.348 1.00 0.00 O ATOM 306 CB LEU A 18 14.622 4.993 0.959 1.00 0.00 C ATOM 307 CG LEU A 18 13.389 5.237 0.084 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.802 5.817 -1.262 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.598 3.945 -0.104 1.00 0.00 C ATOM 0 H LEU A 18 12.873 5.673 2.771 1.00 0.00 H new ATOM 0 HA LEU A 18 14.328 3.214 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.096 5.953 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.338 4.399 0.391 1.00 0.00 H new ATOM 0 HG LEU A 18 12.745 5.958 0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.915 5.985 -1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.321 6.763 -1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.466 5.118 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.726 4.140 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.230 3.198 -0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.273 3.573 0.868 1.00 0.00 H new ATOM 321 N ASP A 19 16.690 4.269 2.904 1.00 0.00 N ATOM 322 CA ASP A 19 17.852 4.537 3.751 1.00 0.00 C ATOM 323 C ASP A 19 18.895 5.349 2.987 1.00 0.00 C ATOM 324 O ASP A 19 18.745 5.598 1.793 1.00 0.00 O ATOM 325 CB ASP A 19 18.475 3.227 4.234 1.00 0.00 C ATOM 326 CG ASP A 19 18.520 2.172 3.145 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.933 2.505 2.016 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.135 1.016 3.419 1.00 0.00 O ATOM 0 H ASP A 19 16.910 3.808 2.021 1.00 0.00 H new ATOM 0 HA ASP A 19 17.517 5.112 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.486 3.419 4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.904 2.847 5.081 1.00 0.00 H new ATOM 333 N ARG A 20 19.963 5.742 3.679 1.00 0.00 N ATOM 334 CA ARG A 20 21.045 6.512 3.061 1.00 0.00 C ATOM 335 C ARG A 20 21.690 5.745 1.897 1.00 0.00 C ATOM 336 O ARG A 20 22.559 6.270 1.200 1.00 0.00 O ATOM 337 CB ARG A 20 22.104 6.865 4.110 1.00 0.00 C ATOM 338 CG ARG A 20 22.860 5.660 4.646 1.00 0.00 C ATOM 339 CD ARG A 20 23.048 5.741 6.153 1.00 0.00 C ATOM 340 NE ARG A 20 21.813 5.442 6.876 1.00 0.00 N ATOM 341 CZ ARG A 20 21.765 5.158 8.176 1.00 0.00 C ATOM 342 NH1 ARG A 20 22.878 5.131 8.898 1.00 0.00 N ATOM 343 NH2 ARG A 20 20.599 4.900 8.753 1.00 0.00 N ATOM 0 H ARG A 20 20.104 5.540 4.669 1.00 0.00 H new ATOM 0 HA ARG A 20 20.615 7.429 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.816 7.564 3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.622 7.379 4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.317 4.749 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.834 5.595 4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.826 5.042 6.459 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.393 6.739 6.422 1.00 0.00 H new ATOM 0 HE ARG A 20 20.937 5.452 6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.777 5.328 8.458 1.00 0.00 H new ATOM 0 HH12 ARG A 20 22.835 4.913 9.893 1.00 0.00 H new ATOM 0 HH21 ARG A 20 19.741 4.919 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.560 4.682 9.749 1.00 0.00 H new ATOM 357 N ASN A 21 21.246 4.507 1.690 1.00 0.00 N ATOM 358 CA ASN A 21 21.748 3.669 0.628 1.00 0.00 C ATOM 359 C ASN A 21 20.786 3.675 -0.561 1.00 0.00 C ATOM 360 O ASN A 21 21.089 3.135 -1.625 1.00 0.00 O ATOM 361 CB ASN A 21 21.910 2.252 1.157 1.00 0.00 C ATOM 362 CG ASN A 21 23.102 2.108 2.078 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.229 2.446 1.717 1.00 0.00 O ATOM 364 ND2 ASN A 21 22.854 1.605 3.280 1.00 0.00 N ATOM 0 H ASN A 21 20.526 4.065 2.261 1.00 0.00 H new ATOM 0 HA ASN A 21 22.710 4.053 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.005 1.962 1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.019 1.565 0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 21 23.614 1.485 3.949 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.903 1.339 3.535 1.00 0.00 H new ATOM 371 N GLY A 22 19.616 4.279 -0.357 1.00 0.00 N ATOM 372 CA GLY A 22 18.604 4.344 -1.392 1.00 0.00 C ATOM 373 C GLY A 22 17.731 3.107 -1.394 1.00 0.00 C ATOM 374 O GLY A 22 16.794 2.988 -2.184 1.00 0.00 O ATOM 0 H GLY A 22 19.352 4.729 0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.984 5.228 -1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.084 4.454 -2.365 1.00 0.00 H new ATOM 378 N ALA A 23 18.053 2.187 -0.495 1.00 0.00 N ATOM 379 CA ALA A 23 17.335 0.949 -0.352 1.00 0.00 C ATOM 380 C ALA A 23 16.096 1.161 0.491 1.00 0.00 C ATOM 381 O ALA A 23 16.018 2.102 1.277 1.00 0.00 O ATOM 382 CB ALA A 23 18.245 -0.089 0.282 1.00 0.00 C ATOM 0 H ALA A 23 18.830 2.290 0.158 1.00 0.00 H new ATOM 0 HA ALA A 23 17.021 0.593 -1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.704 -1.029 0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.117 -0.245 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.568 0.261 1.263 1.00 0.00 H new ATOM 388 N VAL A 24 15.127 0.290 0.316 1.00 0.00 N ATOM 389 CA VAL A 24 13.877 0.383 1.048 1.00 0.00 C ATOM 390 C VAL A 24 13.947 -0.427 2.335 1.00 0.00 C ATOM 391 O VAL A 24 14.085 -1.649 2.301 1.00 0.00 O ATOM 392 CB VAL A 24 12.723 -0.113 0.168 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.380 0.117 0.847 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.798 0.582 -1.187 1.00 0.00 C ATOM 0 H VAL A 24 15.179 -0.497 -0.331 1.00 0.00 H new ATOM 0 HA VAL A 24 13.702 1.426 1.312 1.00 0.00 H new ATOM 0 HB VAL A 24 12.816 -1.188 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.579 -0.244 0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.354 -0.423 1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.244 1.182 1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.981 0.235 -1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.717 1.660 -1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.750 0.348 -1.664 1.00 0.00 H new ATOM 404 N LYS A 25 13.874 0.260 3.471 1.00 0.00 N ATOM 405 CA LYS A 25 13.955 -0.405 4.764 1.00 0.00 C ATOM 406 C LYS A 25 12.588 -0.614 5.395 1.00 0.00 C ATOM 407 O LYS A 25 12.469 -1.380 6.351 1.00 0.00 O ATOM 408 CB LYS A 25 14.831 0.398 5.726 1.00 0.00 C ATOM 409 CG LYS A 25 16.289 0.468 5.306 1.00 0.00 C ATOM 410 CD LYS A 25 17.188 -0.308 6.254 1.00 0.00 C ATOM 411 CE LYS A 25 17.381 -1.744 5.789 1.00 0.00 C ATOM 412 NZ LYS A 25 17.974 -1.817 4.424 1.00 0.00 N ATOM 0 H LYS A 25 13.759 1.272 3.521 1.00 0.00 H new ATOM 0 HA LYS A 25 14.398 -1.384 4.583 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.435 1.411 5.805 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.769 -0.047 6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.396 0.070 4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.608 1.510 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.157 0.186 6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.754 -0.303 7.254 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.027 -2.269 6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 25 16.420 -2.258 5.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.287 -2.243 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.215 -0.859 4.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.835 -2.400 4.450 1.00 0.00 H new ATOM 426 N LEU A 26 11.550 0.033 4.862 1.00 0.00 N ATOM 427 CA LEU A 26 10.216 -0.147 5.439 1.00 0.00 C ATOM 428 C LEU A 26 9.110 0.373 4.524 1.00 0.00 C ATOM 429 O LEU A 26 9.376 1.015 3.519 1.00 0.00 O ATOM 430 CB LEU A 26 10.141 0.576 6.789 1.00 0.00 C ATOM 431 CG LEU A 26 10.203 -0.329 8.021 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.470 0.487 9.276 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.914 -1.121 8.160 1.00 0.00 C ATOM 0 H LEU A 26 11.600 0.664 4.062 1.00 0.00 H new ATOM 0 HA LEU A 26 10.059 -1.218 5.568 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.960 1.293 6.844 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.214 1.148 6.825 1.00 0.00 H new ATOM 0 HG LEU A 26 11.027 -1.030 7.892 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.510 -0.177 10.140 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.422 1.009 9.175 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.670 1.214 9.414 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.973 -1.760 9.041 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.074 -0.434 8.266 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.769 -1.738 7.273 1.00 0.00 H new ATOM 445 N TYR A 27 7.859 0.083 4.885 1.00 0.00 N ATOM 446 CA TYR A 27 6.704 0.528 4.103 1.00 0.00 C ATOM 447 C TYR A 27 5.499 0.800 4.995 1.00 0.00 C ATOM 448 O TYR A 27 5.375 0.242 6.081 1.00 0.00 O ATOM 449 CB TYR A 27 6.259 -0.535 3.092 1.00 0.00 C ATOM 450 CG TYR A 27 7.170 -0.750 1.916 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.170 0.118 0.835 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.993 -1.856 1.872 1.00 0.00 C ATOM 453 CE1 TYR A 27 7.976 -0.113 -0.265 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.803 -2.097 0.793 1.00 0.00 C ATOM 455 CZ TYR A 27 8.795 -1.226 -0.281 1.00 0.00 C ATOM 456 OH TYR A 27 9.601 -1.469 -1.368 1.00 0.00 O ATOM 0 H TYR A 27 7.619 -0.459 5.715 1.00 0.00 H new ATOM 0 HA TYR A 27 7.028 1.435 3.593 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.147 -1.483 3.618 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.273 -0.261 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.531 0.988 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.999 -2.545 2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.965 0.569 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.446 -2.965 0.782 1.00 0.00 H new ATOM 0 HH TYR A 27 10.114 -2.291 -1.218 1.00 0.00 H new ATOM 466 N ARG A 28 4.586 1.607 4.477 1.00 0.00 N ATOM 467 CA ARG A 28 3.339 1.919 5.147 1.00 0.00 C ATOM 468 C ARG A 28 2.219 1.267 4.372 1.00 0.00 C ATOM 469 O ARG A 28 2.172 1.403 3.132 1.00 0.00 O ATOM 470 CB ARG A 28 3.077 3.424 5.197 1.00 0.00 C ATOM 471 CG ARG A 28 1.821 3.795 5.976 1.00 0.00 C ATOM 472 CD ARG A 28 1.820 5.262 6.377 1.00 0.00 C ATOM 473 NE ARG A 28 1.005 5.510 7.563 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.327 5.495 7.559 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.990 5.252 6.435 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.999 5.719 8.681 1.00 0.00 N ATOM 0 H ARG A 28 4.693 2.066 3.572 1.00 0.00 H new ATOM 0 HA ARG A 28 3.396 1.552 6.172 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.936 3.920 5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.990 3.804 4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.941 3.583 5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.750 3.174 6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.843 5.585 6.568 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.445 5.863 5.549 1.00 0.00 H new ATOM 0 HE ARG A 28 1.482 5.706 8.443 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.480 5.076 5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.010 5.241 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.496 5.903 9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.019 5.707 8.676 1.00 0.00 H new ATOM 490 N ILE A 29 1.341 0.564 5.098 1.00 0.00 N ATOM 491 CA ILE A 29 0.209 -0.133 4.489 1.00 0.00 C ATOM 492 C ILE A 29 -1.110 0.216 5.181 1.00 0.00 C ATOM 493 O ILE A 29 -1.293 -0.067 6.362 1.00 0.00 O ATOM 494 CB ILE A 29 0.404 -1.664 4.548 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.783 -2.041 3.978 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.729 -2.372 3.808 1.00 0.00 C ATOM 497 CD1 ILE A 29 1.807 -3.312 3.150 1.00 0.00 C ATOM 0 H ILE A 29 1.396 0.465 6.112 1.00 0.00 H new ATOM 0 HA ILE A 29 0.165 0.195 3.450 1.00 0.00 H new ATOM 0 HB ILE A 29 0.372 -1.993 5.587 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.143 -1.217 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.484 -2.151 4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.578 -3.450 3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.682 -2.117 4.272 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.737 -2.055 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.820 -3.494 2.792 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.482 -4.152 3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.136 -3.204 2.298 1.00 0.00 H new ATOM 509 N ARG A 30 -2.040 0.794 4.426 1.00 0.00 N ATOM 510 CA ARG A 30 -3.349 1.150 4.963 1.00 0.00 C ATOM 511 C ARG A 30 -4.295 -0.053 4.938 1.00 0.00 C ATOM 512 O ARG A 30 -4.173 -0.933 4.086 1.00 0.00 O ATOM 513 CB ARG A 30 -3.970 2.301 4.161 1.00 0.00 C ATOM 514 CG ARG A 30 -3.120 3.554 4.107 1.00 0.00 C ATOM 515 CD ARG A 30 -3.974 4.793 3.916 1.00 0.00 C ATOM 516 NE ARG A 30 -3.473 5.939 4.674 1.00 0.00 N ATOM 517 CZ ARG A 30 -4.254 6.818 5.302 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.576 6.699 5.259 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.710 7.826 5.971 1.00 0.00 N ATOM 0 H ARG A 30 -1.911 1.026 3.441 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.206 1.468 5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.157 1.959 3.143 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.937 2.551 4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.544 3.645 5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.403 3.475 3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.007 5.048 2.857 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.997 4.577 4.224 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.463 6.074 4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.002 5.930 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.165 7.377 5.743 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.696 7.928 6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.306 8.500 6.452 1.00 0.00 H new ATOM 668 N ASP A 39 -3.332 2.877 10.672 1.00 0.00 N ATOM 669 CA ASP A 39 -2.637 1.959 9.769 1.00 0.00 C ATOM 670 C ASP A 39 -1.332 1.520 10.418 1.00 0.00 C ATOM 671 O ASP A 39 -0.944 2.074 11.447 1.00 0.00 O ATOM 672 CB ASP A 39 -2.358 2.646 8.427 1.00 0.00 C ATOM 673 CG ASP A 39 -3.635 3.092 7.737 1.00 0.00 C ATOM 674 OD1 ASP A 39 -4.658 2.389 7.874 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.610 4.141 7.061 1.00 0.00 O ATOM 0 HA ASP A 39 -3.263 1.086 9.582 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.714 3.510 8.590 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.815 1.961 7.776 1.00 0.00 H new ATOM 680 N THR A 40 -0.631 0.552 9.830 1.00 0.00 N ATOM 681 CA THR A 40 0.631 0.104 10.406 1.00 0.00 C ATOM 682 C THR A 40 1.735 0.015 9.364 1.00 0.00 C ATOM 683 O THR A 40 1.489 0.028 8.151 1.00 0.00 O ATOM 684 CB THR A 40 0.482 -1.250 11.098 1.00 0.00 C ATOM 685 OG1 THR A 40 1.731 -1.918 11.177 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.488 -2.180 10.405 1.00 0.00 C ATOM 0 H THR A 40 -0.909 0.073 8.974 1.00 0.00 H new ATOM 0 HA THR A 40 0.910 0.855 11.145 1.00 0.00 H new ATOM 0 HB THR A 40 0.092 -1.019 12.089 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.612 -2.782 11.625 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.543 -3.121 10.952 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.475 -1.719 10.375 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.146 -2.370 9.388 1.00 0.00 H new ATOM 694 N TRP A 41 2.959 -0.045 9.868 1.00 0.00 N ATOM 695 CA TRP A 41 4.145 -0.104 9.035 1.00 0.00 C ATOM 696 C TRP A 41 4.789 -1.492 9.069 1.00 0.00 C ATOM 697 O TRP A 41 5.008 -2.070 10.134 1.00 0.00 O ATOM 698 CB TRP A 41 5.155 0.941 9.513 1.00 0.00 C ATOM 699 CG TRP A 41 4.651 2.349 9.416 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.770 2.977 10.250 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.005 3.301 8.415 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.561 4.269 9.823 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.310 4.490 8.697 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.848 3.257 7.311 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.438 5.627 7.902 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.977 4.384 6.525 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.274 5.554 6.822 1.00 0.00 C ATOM 0 H TRP A 41 3.155 -0.054 10.869 1.00 0.00 H new ATOM 0 HA TRP A 41 3.847 0.103 8.007 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.422 0.730 10.549 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.067 0.849 8.924 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.306 2.527 11.115 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.949 4.950 10.271 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.393 2.356 7.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.897 6.533 8.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.632 4.361 5.667 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.393 6.419 6.186 1.00 0.00 H new ATOM 718 N GLU A 42 5.114 -1.991 7.888 1.00 0.00 N ATOM 719 CA GLU A 42 5.756 -3.276 7.724 1.00 0.00 C ATOM 720 C GLU A 42 6.898 -3.158 6.721 1.00 0.00 C ATOM 721 O GLU A 42 6.800 -2.395 5.769 1.00 0.00 O ATOM 722 CB GLU A 42 4.762 -4.315 7.208 1.00 0.00 C ATOM 723 CG GLU A 42 3.301 -3.897 7.298 1.00 0.00 C ATOM 724 CD GLU A 42 2.359 -5.083 7.341 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.341 -5.861 6.364 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.640 -5.234 8.350 1.00 0.00 O ATOM 0 H GLU A 42 4.936 -1.506 7.008 1.00 0.00 H new ATOM 0 HA GLU A 42 6.137 -3.591 8.696 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.998 -4.539 6.168 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.897 -5.238 7.771 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.155 -3.289 8.191 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.052 -3.271 6.441 1.00 0.00 H new ATOM 733 N PRO A 43 7.995 -3.909 6.904 1.00 0.00 N ATOM 734 CA PRO A 43 9.129 -3.873 5.980 1.00 0.00 C ATOM 735 C PRO A 43 8.799 -4.522 4.631 1.00 0.00 C ATOM 736 O PRO A 43 7.712 -5.066 4.445 1.00 0.00 O ATOM 737 CB PRO A 43 10.231 -4.664 6.698 1.00 0.00 C ATOM 738 CG PRO A 43 9.717 -4.935 8.076 1.00 0.00 C ATOM 739 CD PRO A 43 8.217 -4.846 8.006 1.00 0.00 C ATOM 0 HA PRO A 43 9.419 -2.848 5.747 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.448 -5.594 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.160 -4.094 6.734 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.030 -5.921 8.418 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.114 -4.210 8.786 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.764 -5.817 7.808 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.790 -4.480 8.940 1.00 0.00 H new ATOM 747 N PRO A 44 9.757 -4.504 3.680 1.00 0.00 N ATOM 748 CA PRO A 44 9.573 -5.099 2.349 1.00 0.00 C ATOM 749 C PRO A 44 9.706 -6.605 2.337 1.00 0.00 C ATOM 750 O PRO A 44 8.910 -7.322 1.733 1.00 0.00 O ATOM 751 CB PRO A 44 10.715 -4.520 1.532 1.00 0.00 C ATOM 752 CG PRO A 44 11.732 -4.070 2.493 1.00 0.00 C ATOM 753 CD PRO A 44 11.092 -3.926 3.848 1.00 0.00 C ATOM 0 HA PRO A 44 8.572 -4.881 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.126 -5.269 0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.369 -3.690 0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.552 -4.787 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.157 -3.119 2.174 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.660 -4.453 4.614 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.038 -2.881 4.153 1.00 0.00 H new ATOM 761 N GLU A 45 10.768 -7.058 2.953 1.00 0.00 N ATOM 762 CA GLU A 45 11.087 -8.482 3.003 1.00 0.00 C ATOM 763 C GLU A 45 9.876 -9.333 3.410 1.00 0.00 C ATOM 764 O GLU A 45 9.814 -10.519 3.088 1.00 0.00 O ATOM 765 CB GLU A 45 12.257 -8.727 3.955 1.00 0.00 C ATOM 766 CG GLU A 45 13.559 -8.100 3.479 1.00 0.00 C ATOM 767 CD GLU A 45 14.710 -9.087 3.451 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.760 -9.965 4.336 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.559 -8.981 2.541 1.00 0.00 O ATOM 0 H GLU A 45 11.440 -6.462 3.436 1.00 0.00 H new ATOM 0 HA GLU A 45 11.372 -8.789 1.997 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.007 -8.327 4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.401 -9.801 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.415 -7.688 2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.816 -7.267 4.133 1.00 0.00 H new ATOM 776 N ASN A 46 8.909 -8.728 4.104 1.00 0.00 N ATOM 777 CA ASN A 46 7.718 -9.430 4.528 1.00 0.00 C ATOM 778 C ASN A 46 6.687 -9.470 3.411 1.00 0.00 C ATOM 779 O ASN A 46 5.761 -10.281 3.440 1.00 0.00 O ATOM 780 CB ASN A 46 7.090 -8.745 5.733 1.00 0.00 C ATOM 781 CG ASN A 46 8.081 -8.303 6.784 1.00 0.00 C ATOM 782 OD1 ASN A 46 9.295 -8.382 6.596 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.552 -7.834 7.909 1.00 0.00 N ATOM 0 H ASN A 46 8.938 -7.747 4.381 1.00 0.00 H new ATOM 0 HA ASN A 46 8.016 -10.445 4.791 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.530 -7.875 5.390 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.373 -9.426 6.191 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.159 -7.519 8.666 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.539 -7.789 8.016 1.00 0.00 H new ATOM 790 N LEU A 47 6.848 -8.592 2.426 1.00 0.00 N ATOM 791 CA LEU A 47 5.924 -8.545 1.306 1.00 0.00 C ATOM 792 C LEU A 47 6.380 -9.490 0.205 1.00 0.00 C ATOM 793 O LEU A 47 6.051 -9.296 -0.965 1.00 0.00 O ATOM 794 CB LEU A 47 5.808 -7.144 0.717 1.00 0.00 C ATOM 795 CG LEU A 47 6.365 -5.984 1.546 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.721 -4.843 0.624 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.372 -5.504 2.590 1.00 0.00 C ATOM 0 H LEU A 47 7.605 -7.909 2.383 1.00 0.00 H new ATOM 0 HA LEU A 47 4.950 -8.846 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.314 -7.141 -0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.754 -6.945 0.525 1.00 0.00 H new ATOM 0 HG LEU A 47 7.251 -6.340 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.118 -4.013 1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.472 -5.175 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.829 -4.516 0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.808 -4.680 3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.462 -5.164 2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.133 -6.323 3.268 1.00 0.00 H new ATOM 809 N SER A 48 7.138 -10.510 0.577 1.00 0.00 N ATOM 810 CA SER A 48 7.633 -11.490 -0.390 1.00 0.00 C ATOM 811 C SER A 48 6.546 -12.508 -0.745 1.00 0.00 C ATOM 812 O SER A 48 6.837 -13.656 -1.081 1.00 0.00 O ATOM 813 CB SER A 48 8.862 -12.215 0.167 1.00 0.00 C ATOM 814 OG SER A 48 8.515 -13.036 1.268 1.00 0.00 O ATOM 0 H SER A 48 7.426 -10.685 1.540 1.00 0.00 H new ATOM 0 HA SER A 48 7.914 -10.954 -1.297 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.315 -12.824 -0.616 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.610 -11.485 0.476 1.00 0.00 H new ATOM 0 HG SER A 48 9.317 -13.489 1.604 1.00 0.00 H new ATOM 820 N GLY A 49 5.295 -12.063 -0.682 1.00 0.00 N ATOM 821 CA GLY A 49 4.158 -12.908 -1.015 1.00 0.00 C ATOM 822 C GLY A 49 3.048 -12.110 -1.683 1.00 0.00 C ATOM 823 O GLY A 49 2.011 -12.658 -2.060 1.00 0.00 O ATOM 0 H GLY A 49 5.044 -11.115 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.481 -13.710 -1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.775 -13.378 -0.109 1.00 0.00 H new ATOM 827 N CYS A 50 3.281 -10.806 -1.827 1.00 0.00 N ATOM 828 CA CYS A 50 2.332 -9.892 -2.442 1.00 0.00 C ATOM 829 C CYS A 50 2.851 -9.421 -3.795 1.00 0.00 C ATOM 830 O CYS A 50 2.319 -8.490 -4.383 1.00 0.00 O ATOM 831 CB CYS A 50 2.159 -8.694 -1.524 1.00 0.00 C ATOM 832 SG CYS A 50 0.771 -8.825 -0.372 1.00 0.00 S ATOM 0 H CYS A 50 4.142 -10.355 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 50 1.380 -10.400 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.077 -8.555 -0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.025 -7.801 -2.134 1.00 0.00 H new ATOM 0 HG CYS A 50 0.715 -7.755 0.364 1.00 0.00 H new ATOM 838 N SER A 51 3.906 -10.080 -4.257 1.00 0.00 N ATOM 839 CA SER A 51 4.565 -9.773 -5.536 1.00 0.00 C ATOM 840 C SER A 51 3.730 -8.858 -6.441 1.00 0.00 C ATOM 841 O SER A 51 4.169 -7.767 -6.795 1.00 0.00 O ATOM 842 CB SER A 51 4.888 -11.068 -6.279 1.00 0.00 C ATOM 843 OG SER A 51 5.571 -10.804 -7.491 1.00 0.00 O ATOM 0 H SER A 51 4.339 -10.854 -3.753 1.00 0.00 H new ATOM 0 HA SER A 51 5.481 -9.234 -5.293 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.500 -11.711 -5.646 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.966 -11.610 -6.488 1.00 0.00 H new ATOM 0 HG SER A 51 5.768 -11.649 -7.946 1.00 0.00 H new ATOM 849 N ALA A 52 2.538 -9.311 -6.826 1.00 0.00 N ATOM 850 CA ALA A 52 1.662 -8.526 -7.701 1.00 0.00 C ATOM 851 C ALA A 52 1.313 -7.174 -7.078 1.00 0.00 C ATOM 852 O ALA A 52 1.312 -6.135 -7.754 1.00 0.00 O ATOM 853 CB ALA A 52 0.394 -9.309 -8.013 1.00 0.00 C ATOM 0 H ALA A 52 2.155 -10.215 -6.548 1.00 0.00 H new ATOM 0 HA ALA A 52 2.200 -8.334 -8.629 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.249 -8.716 -8.664 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.656 -10.241 -8.513 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.134 -9.531 -7.086 1.00 0.00 H new ATOM 859 N VAL A 53 1.073 -7.188 -5.776 1.00 0.00 N ATOM 860 CA VAL A 53 0.771 -5.963 -5.055 1.00 0.00 C ATOM 861 C VAL A 53 2.003 -5.071 -5.067 1.00 0.00 C ATOM 862 O VAL A 53 1.925 -3.869 -5.303 1.00 0.00 O ATOM 863 CB VAL A 53 0.339 -6.234 -3.599 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.067 -4.933 -2.859 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.884 -7.137 -3.565 1.00 0.00 C ATOM 0 H VAL A 53 1.081 -8.030 -5.200 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.065 -5.473 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 53 1.158 -6.743 -3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.236 -5.153 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.972 -4.325 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.730 -4.387 -3.364 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.174 -7.317 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.706 -6.656 -4.094 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.649 -8.086 -4.047 1.00 0.00 H new ATOM 875 N LEU A 54 3.159 -5.664 -4.825 1.00 0.00 N ATOM 876 CA LEU A 54 4.391 -4.901 -4.856 1.00 0.00 C ATOM 877 C LEU A 54 4.482 -4.207 -6.204 1.00 0.00 C ATOM 878 O LEU A 54 4.914 -3.060 -6.307 1.00 0.00 O ATOM 879 CB LEU A 54 5.601 -5.817 -4.657 1.00 0.00 C ATOM 880 CG LEU A 54 6.022 -6.045 -3.208 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.283 -6.894 -3.150 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.239 -4.715 -2.507 1.00 0.00 C ATOM 0 H LEU A 54 3.269 -6.655 -4.608 1.00 0.00 H new ATOM 0 HA LEU A 54 4.390 -4.169 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.381 -6.784 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.447 -5.396 -5.201 1.00 0.00 H new ATOM 0 HG LEU A 54 5.225 -6.580 -2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.571 -7.048 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.094 -7.859 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.089 -6.385 -3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.539 -4.893 -1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.021 -4.156 -3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.313 -4.140 -2.522 1.00 0.00 H new ATOM 894 N ALA A 55 4.031 -4.924 -7.229 1.00 0.00 N ATOM 895 CA ALA A 55 4.024 -4.418 -8.587 1.00 0.00 C ATOM 896 C ALA A 55 3.049 -3.263 -8.750 1.00 0.00 C ATOM 897 O ALA A 55 3.326 -2.328 -9.500 1.00 0.00 O ATOM 898 CB ALA A 55 3.691 -5.533 -9.568 1.00 0.00 C ATOM 0 H ALA A 55 3.662 -5.870 -7.136 1.00 0.00 H new ATOM 0 HA ALA A 55 5.024 -4.042 -8.804 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.690 -5.136 -10.583 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.438 -6.323 -9.488 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.707 -5.940 -9.336 1.00 0.00 H new ATOM 904 N GLU A 56 1.907 -3.300 -8.054 1.00 0.00 N ATOM 905 CA GLU A 56 0.964 -2.229 -8.177 1.00 0.00 C ATOM 906 C GLU A 56 1.555 -0.953 -7.555 1.00 0.00 C ATOM 907 O GLU A 56 1.446 0.134 -8.132 1.00 0.00 O ATOM 908 CB GLU A 56 -0.395 -2.652 -7.601 1.00 0.00 C ATOM 909 CG GLU A 56 -0.329 -3.544 -6.404 1.00 0.00 C ATOM 910 CD GLU A 56 -1.708 -3.954 -5.907 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.365 -4.768 -6.590 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.127 -3.462 -4.839 1.00 0.00 O ATOM 0 H GLU A 56 1.635 -4.050 -7.419 1.00 0.00 H new ATOM 0 HA GLU A 56 0.773 -1.995 -9.224 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.954 -1.755 -7.335 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.960 -3.160 -8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.245 -4.437 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.205 -3.033 -5.603 1.00 0.00 H new ATOM 919 N TRP A 57 2.210 -1.084 -6.392 1.00 0.00 N ATOM 920 CA TRP A 57 2.828 0.072 -5.738 1.00 0.00 C ATOM 921 C TRP A 57 3.868 0.707 -6.651 1.00 0.00 C ATOM 922 O TRP A 57 3.759 1.882 -6.997 1.00 0.00 O ATOM 923 CB TRP A 57 3.493 -0.327 -4.412 1.00 0.00 C ATOM 924 CG TRP A 57 4.195 0.821 -3.733 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.534 0.936 -3.520 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.603 2.020 -3.184 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.814 2.130 -2.931 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.652 2.812 -2.704 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.296 2.509 -3.070 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.443 4.056 -2.115 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.089 3.741 -2.485 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.158 4.503 -2.013 1.00 0.00 C ATOM 0 H TRP A 57 2.323 -1.966 -5.893 1.00 0.00 H new ATOM 0 HA TRP A 57 2.037 0.792 -5.530 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.736 -0.731 -3.740 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.212 -1.125 -4.599 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.268 0.188 -3.781 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.748 2.465 -2.695 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.461 1.929 -3.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.270 4.647 -1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.083 4.122 -2.391 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.965 5.464 -1.559 1.00 0.00 H new ATOM 943 N LYS A 58 4.880 -0.069 -7.037 1.00 0.00 N ATOM 944 CA LYS A 58 5.934 0.459 -7.911 1.00 0.00 C ATOM 945 C LYS A 58 5.327 1.135 -9.134 1.00 0.00 C ATOM 946 O LYS A 58 5.687 2.261 -9.480 1.00 0.00 O ATOM 947 CB LYS A 58 6.932 -0.608 -8.362 1.00 0.00 C ATOM 948 CG LYS A 58 6.431 -2.015 -8.239 1.00 0.00 C ATOM 949 CD LYS A 58 6.981 -2.898 -9.350 1.00 0.00 C ATOM 950 CE LYS A 58 7.426 -4.249 -8.816 1.00 0.00 C ATOM 951 NZ LYS A 58 8.854 -4.239 -8.393 1.00 0.00 N ATOM 0 H LYS A 58 4.995 -1.046 -6.767 1.00 0.00 H new ATOM 0 HA LYS A 58 6.484 1.187 -7.315 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.201 -0.420 -9.402 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.844 -0.507 -7.774 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.721 -2.423 -7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.342 -2.020 -8.274 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.218 -3.041 -10.115 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.823 -2.399 -9.830 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.799 -4.529 -7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.281 -5.008 -9.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.117 -5.180 -8.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.455 -3.998 -9.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.988 -3.533 -7.641 1.00 0.00 H new ATOM 965 N ARG A 59 4.384 0.448 -9.773 1.00 0.00 N ATOM 966 CA ARG A 59 3.710 0.992 -10.943 1.00 0.00 C ATOM 967 C ARG A 59 3.137 2.362 -10.613 1.00 0.00 C ATOM 968 O ARG A 59 3.125 3.269 -11.445 1.00 0.00 O ATOM 969 CB ARG A 59 2.593 0.053 -11.396 1.00 0.00 C ATOM 970 CG ARG A 59 3.078 -1.084 -12.279 1.00 0.00 C ATOM 971 CD ARG A 59 1.955 -1.657 -13.130 1.00 0.00 C ATOM 972 NE ARG A 59 2.385 -1.903 -14.504 1.00 0.00 N ATOM 973 CZ ARG A 59 2.357 -0.987 -15.469 1.00 0.00 C ATOM 974 NH1 ARG A 59 1.906 0.238 -15.225 1.00 0.00 N ATOM 975 NH2 ARG A 59 2.784 -1.297 -16.685 1.00 0.00 N ATOM 0 H ARG A 59 4.072 -0.484 -9.500 1.00 0.00 H new ATOM 0 HA ARG A 59 4.432 1.090 -11.754 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.101 -0.364 -10.517 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.843 0.629 -11.938 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.878 -0.725 -12.927 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.501 -1.873 -11.657 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.603 -2.589 -12.687 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.112 -0.966 -13.131 1.00 0.00 H new ATOM 0 HE ARG A 59 2.728 -2.835 -14.738 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.577 0.484 -14.291 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.889 0.933 -15.971 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.133 -2.236 -16.879 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.764 -0.597 -17.427 1.00 0.00 H new ATOM 989 N ARG A 60 2.668 2.495 -9.379 1.00 0.00 N ATOM 990 CA ARG A 60 2.089 3.744 -8.902 1.00 0.00 C ATOM 991 C ARG A 60 3.169 4.779 -8.586 1.00 0.00 C ATOM 992 O ARG A 60 2.916 5.985 -8.622 1.00 0.00 O ATOM 993 CB ARG A 60 1.246 3.473 -7.648 1.00 0.00 C ATOM 994 CG ARG A 60 -0.159 4.056 -7.713 1.00 0.00 C ATOM 995 CD ARG A 60 -0.279 5.321 -6.874 1.00 0.00 C ATOM 996 NE ARG A 60 -1.337 5.218 -5.868 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.599 5.596 -6.069 1.00 0.00 C ATOM 998 NH1 ARG A 60 -2.977 6.083 -7.244 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.489 5.482 -5.093 1.00 0.00 N ATOM 0 H ARG A 60 2.678 1.747 -8.686 1.00 0.00 H new ATOM 0 HA ARG A 60 1.459 4.150 -9.693 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.175 2.396 -7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.760 3.885 -6.780 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.413 4.280 -8.749 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.878 3.316 -7.361 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.672 5.519 -6.380 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.482 6.170 -7.527 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.093 4.833 -4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.300 6.170 -8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.945 6.370 -7.390 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.208 5.105 -4.188 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.455 5.771 -5.247 1.00 0.00 H new