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+ -149:sc= 0.555 (180deg=0.132) USER MOD Single : A 21 ASN : amide:sc=-0.00329 X(o=-0.0033,f=-0.05) USER MOD Single : A 25 LYS NZ :NH3+ 129:sc= -0.256 (180deg=-0.795) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.6 USER MOD Single : A 40 THR OG1 : rot -91:sc= -0.467 USER MOD Single : A 46 ASN : amide:sc= -4.43! C(o=-4.4!,f=-5.7!) USER MOD Single : A 48 SER OG : rot -91:sc= 0.0781 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.48 USER MOD Single : A 51 SER OG : rot -84:sc= -0.0742 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.919 -0.303 -2.929 1.00 0.00 N ATOM 195 CA ARG A 12 -0.608 -0.866 -3.214 1.00 0.00 C ATOM 196 C ARG A 12 0.456 -0.076 -2.484 1.00 0.00 C ATOM 197 O ARG A 12 1.156 0.718 -3.089 1.00 0.00 O ATOM 198 CB ARG A 12 -0.318 -0.846 -4.721 1.00 0.00 C ATOM 199 CG ARG A 12 -0.716 0.453 -5.406 1.00 0.00 C ATOM 200 CD ARG A 12 -1.966 0.284 -6.261 1.00 0.00 C ATOM 201 NE ARG A 12 -3.043 -0.400 -5.548 1.00 0.00 N ATOM 202 CZ ARG A 12 -4.236 0.140 -5.304 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.531 1.358 -5.741 1.00 0.00 N ATOM 204 NH2 ARG A 12 -5.140 -0.543 -4.619 1.00 0.00 N ATOM 0 HA ARG A 12 -0.598 -1.901 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.747 -1.018 -4.879 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.848 -1.673 -5.194 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.892 1.221 -4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.107 0.801 -6.030 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.315 1.264 -6.586 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.714 -0.279 -7.160 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.870 -1.349 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.841 1.891 -6.270 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.448 1.761 -5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.922 -1.480 -4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.054 -0.132 -4.431 1.00 0.00 H new ATOM 218 N ILE A 13 0.561 -0.266 -1.174 1.00 0.00 N ATOM 219 CA ILE A 13 1.542 0.477 -0.396 1.00 0.00 C ATOM 220 C ILE A 13 1.232 1.979 -0.452 1.00 0.00 C ATOM 221 O ILE A 13 1.165 2.569 -1.529 1.00 0.00 O ATOM 222 CB ILE A 13 2.957 0.243 -0.945 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.303 -1.253 -0.992 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.986 1.022 -0.136 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.949 -1.793 0.267 1.00 0.00 C ATOM 0 H ILE A 13 -0.011 -0.917 -0.636 1.00 0.00 H new ATOM 0 HA ILE A 13 1.491 0.126 0.635 1.00 0.00 H new ATOM 0 HB ILE A 13 2.982 0.613 -1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.391 -1.817 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.973 -1.431 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.981 0.841 -0.543 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.760 2.087 -0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.954 0.696 0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.157 -2.856 0.142 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.881 -1.260 0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.274 -1.652 1.111 1.00 0.00 H new ATOM 237 N VAL A 14 1.032 2.582 0.709 1.00 0.00 N ATOM 238 CA VAL A 14 0.715 4.007 0.797 1.00 0.00 C ATOM 239 C VAL A 14 1.955 4.864 1.072 1.00 0.00 C ATOM 240 O VAL A 14 1.875 6.092 1.066 1.00 0.00 O ATOM 241 CB VAL A 14 -0.356 4.271 1.893 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.125 3.371 3.088 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.374 5.725 2.348 1.00 0.00 C ATOM 0 H VAL A 14 1.083 2.108 1.611 1.00 0.00 H new ATOM 0 HA VAL A 14 0.317 4.296 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.325 4.049 1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.884 3.569 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.188 2.329 2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.863 3.566 3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.139 5.857 3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.600 5.990 2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.597 6.370 1.498 1.00 0.00 H new ATOM 253 N ASP A 15 3.099 4.238 1.319 1.00 0.00 N ATOM 254 CA ASP A 15 4.303 4.995 1.605 1.00 0.00 C ATOM 255 C ASP A 15 5.508 4.081 1.671 1.00 0.00 C ATOM 256 O ASP A 15 5.382 2.861 1.628 1.00 0.00 O ATOM 257 CB ASP A 15 4.165 5.786 2.905 1.00 0.00 C ATOM 258 CG ASP A 15 4.885 7.119 2.850 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.951 7.716 1.754 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.386 7.565 3.903 1.00 0.00 O ATOM 0 H ASP A 15 3.215 3.225 1.327 1.00 0.00 H new ATOM 0 HA ASP A 15 4.448 5.705 0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.109 5.955 3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.562 5.195 3.730 1.00 0.00 H new ATOM 265 N GLU A 16 6.674 4.685 1.756 1.00 0.00 N ATOM 266 CA GLU A 16 7.901 3.928 1.811 1.00 0.00 C ATOM 267 C GLU A 16 8.944 4.643 2.661 1.00 0.00 C ATOM 268 O GLU A 16 9.005 5.872 2.710 1.00 0.00 O ATOM 269 CB GLU A 16 8.404 3.659 0.390 1.00 0.00 C ATOM 270 CG GLU A 16 7.759 4.572 -0.637 1.00 0.00 C ATOM 271 CD GLU A 16 8.190 6.019 -0.494 1.00 0.00 C ATOM 272 OE1 GLU A 16 9.405 6.290 -0.595 1.00 0.00 O ATOM 273 OE2 GLU A 16 7.312 6.882 -0.283 1.00 0.00 O ATOM 0 H GLU A 16 6.796 5.697 1.788 1.00 0.00 H new ATOM 0 HA GLU A 16 7.710 2.968 2.290 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.486 3.790 0.360 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.202 2.621 0.127 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.011 4.220 -1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.675 4.510 -0.541 1.00 0.00 H new ATOM 280 N LYS A 17 9.759 3.846 3.322 1.00 0.00 N ATOM 281 CA LYS A 17 10.811 4.326 4.185 1.00 0.00 C ATOM 282 C LYS A 17 12.146 3.746 3.765 1.00 0.00 C ATOM 283 O LYS A 17 12.363 2.517 3.820 1.00 0.00 O ATOM 284 CB LYS A 17 10.537 3.953 5.622 1.00 0.00 C ATOM 285 CG LYS A 17 9.819 5.046 6.374 1.00 0.00 C ATOM 286 CD LYS A 17 10.389 5.225 7.762 1.00 0.00 C ATOM 287 CE LYS A 17 9.316 5.100 8.830 1.00 0.00 C ATOM 288 NZ LYS A 17 8.344 6.226 8.774 1.00 0.00 N ATOM 0 H LYS A 17 9.705 2.829 3.271 1.00 0.00 H new ATOM 0 HA LYS A 17 10.844 5.412 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.938 3.043 5.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.479 3.730 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.899 5.983 5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.758 4.806 6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.164 4.479 7.936 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.865 6.203 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.786 4.156 8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.784 5.073 9.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.986 6.423 9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.816 7.074 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.550 5.969 8.153 1.00 0.00 H new ATOM 302 N LEU A 18 13.031 4.653 3.395 1.00 0.00 N ATOM 303 CA LEU A 18 14.375 4.311 2.986 1.00 0.00 C ATOM 304 C LEU A 18 15.365 4.758 4.050 1.00 0.00 C ATOM 305 O LEU A 18 15.023 5.533 4.942 1.00 0.00 O ATOM 306 CB LEU A 18 14.725 4.953 1.637 1.00 0.00 C ATOM 307 CG LEU A 18 13.567 5.095 0.642 1.00 0.00 C ATOM 308 CD1 LEU A 18 14.054 5.753 -0.643 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.946 3.735 0.349 1.00 0.00 C ATOM 0 H LEU A 18 12.833 5.653 3.371 1.00 0.00 H new ATOM 0 HA LEU A 18 14.432 3.229 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.141 5.943 1.825 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.511 4.361 1.168 1.00 0.00 H new ATOM 0 HG LEU A 18 12.801 5.730 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.222 5.848 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.453 6.742 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.836 5.140 -1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.126 3.854 -0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.701 3.075 -0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.566 3.301 1.274 1.00 0.00 H new ATOM 321 N ASP A 19 16.587 4.255 3.956 1.00 0.00 N ATOM 322 CA ASP A 19 17.625 4.593 4.922 1.00 0.00 C ATOM 323 C ASP A 19 18.647 5.568 4.326 1.00 0.00 C ATOM 324 O ASP A 19 18.427 6.135 3.257 1.00 0.00 O ATOM 325 CB ASP A 19 18.306 3.310 5.415 1.00 0.00 C ATOM 326 CG ASP A 19 19.142 2.637 4.342 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.042 3.046 3.164 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.898 1.702 4.679 1.00 0.00 O ATOM 0 H ASP A 19 16.885 3.612 3.222 1.00 0.00 H new ATOM 0 HA ASP A 19 17.162 5.096 5.771 1.00 0.00 H new ATOM 0 HB2 ASP A 19 18.941 3.546 6.269 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.546 2.613 5.767 1.00 0.00 H new ATOM 333 N ARG A 20 19.759 5.759 5.033 1.00 0.00 N ATOM 334 CA ARG A 20 20.822 6.674 4.595 1.00 0.00 C ATOM 335 C ARG A 20 21.578 6.143 3.373 1.00 0.00 C ATOM 336 O ARG A 20 22.453 6.818 2.834 1.00 0.00 O ATOM 337 CB ARG A 20 21.808 6.911 5.739 1.00 0.00 C ATOM 338 CG ARG A 20 22.401 5.630 6.309 1.00 0.00 C ATOM 339 CD ARG A 20 22.668 5.756 7.796 1.00 0.00 C ATOM 340 NE ARG A 20 22.645 4.460 8.478 1.00 0.00 N ATOM 341 CZ ARG A 20 21.532 3.852 8.891 1.00 0.00 C ATOM 342 NH1 ARG A 20 20.345 4.408 8.682 1.00 0.00 N ATOM 343 NH2 ARG A 20 21.608 2.683 9.514 1.00 0.00 N ATOM 0 H ARG A 20 19.952 5.291 5.918 1.00 0.00 H new ATOM 0 HA ARG A 20 20.344 7.611 4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.617 7.549 5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.302 7.453 6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.717 4.800 6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.330 5.395 5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.639 6.227 7.950 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.921 6.412 8.242 1.00 0.00 H new ATOM 0 HE ARG A 20 23.536 3.993 8.648 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.280 5.306 8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.498 3.937 9.001 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.517 2.250 9.677 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.757 2.217 9.830 1.00 0.00 H new ATOM 357 N ASN A 21 21.247 4.932 2.955 1.00 0.00 N ATOM 358 CA ASN A 21 21.893 4.307 1.821 1.00 0.00 C ATOM 359 C ASN A 21 20.976 4.287 0.604 1.00 0.00 C ATOM 360 O ASN A 21 21.402 3.955 -0.502 1.00 0.00 O ATOM 361 CB ASN A 21 22.271 2.880 2.191 1.00 0.00 C ATOM 362 CG ASN A 21 23.629 2.782 2.849 1.00 0.00 C ATOM 363 OD1 ASN A 21 24.634 3.236 2.304 1.00 0.00 O ATOM 364 ND2 ASN A 21 23.656 2.185 4.032 1.00 0.00 N ATOM 0 H ASN A 21 20.525 4.359 3.393 1.00 0.00 H new ATOM 0 HA ASN A 21 22.782 4.884 1.567 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.517 2.473 2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.263 2.263 1.293 1.00 0.00 H new ATOM 0 HD21 ASN A 21 24.539 2.085 4.533 1.00 0.00 H new ATOM 0 HD22 ASN A 21 22.794 1.825 4.441 1.00 0.00 H new ATOM 371 N GLY A 22 19.705 4.599 0.824 1.00 0.00 N ATOM 372 CA GLY A 22 18.740 4.563 -0.251 1.00 0.00 C ATOM 373 C GLY A 22 18.125 3.182 -0.356 1.00 0.00 C ATOM 374 O GLY A 22 17.493 2.836 -1.355 1.00 0.00 O ATOM 0 H GLY A 22 19.328 4.876 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.960 5.304 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.223 4.827 -1.192 1.00 0.00 H new ATOM 378 N ALA A 23 18.322 2.399 0.703 1.00 0.00 N ATOM 379 CA ALA A 23 17.812 1.049 0.794 1.00 0.00 C ATOM 380 C ALA A 23 16.472 1.056 1.517 1.00 0.00 C ATOM 381 O ALA A 23 16.351 1.592 2.618 1.00 0.00 O ATOM 382 CB ALA A 23 18.826 0.170 1.515 1.00 0.00 C ATOM 0 H ALA A 23 18.847 2.695 1.526 1.00 0.00 H new ATOM 0 HA ALA A 23 17.656 0.641 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.442 -0.848 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.764 0.167 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.999 0.561 2.518 1.00 0.00 H new ATOM 388 N VAL A 24 15.473 0.469 0.886 1.00 0.00 N ATOM 389 CA VAL A 24 14.131 0.417 1.452 1.00 0.00 C ATOM 390 C VAL A 24 14.080 -0.490 2.675 1.00 0.00 C ATOM 391 O VAL A 24 14.328 -1.691 2.580 1.00 0.00 O ATOM 392 CB VAL A 24 13.119 -0.052 0.398 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.698 0.043 0.935 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.291 0.776 -0.868 1.00 0.00 C ATOM 0 H VAL A 24 15.563 0.018 -0.024 1.00 0.00 H new ATOM 0 HA VAL A 24 13.865 1.425 1.769 1.00 0.00 H new ATOM 0 HB VAL A 24 13.304 -1.099 0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.997 -0.294 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.601 -0.586 1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.477 1.077 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.574 0.446 -1.619 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.120 1.828 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.303 0.648 -1.252 1.00 0.00 H new ATOM 404 N LYS A 25 13.770 0.097 3.829 1.00 0.00 N ATOM 405 CA LYS A 25 13.716 -0.655 5.075 1.00 0.00 C ATOM 406 C LYS A 25 12.290 -0.947 5.534 1.00 0.00 C ATOM 407 O LYS A 25 12.062 -1.938 6.231 1.00 0.00 O ATOM 408 CB LYS A 25 14.477 0.094 6.175 1.00 0.00 C ATOM 409 CG LYS A 25 15.963 0.251 5.891 1.00 0.00 C ATOM 410 CD LYS A 25 16.747 -1.003 6.251 1.00 0.00 C ATOM 411 CE LYS A 25 16.723 -2.032 5.129 1.00 0.00 C ATOM 412 NZ LYS A 25 17.325 -1.507 3.873 1.00 0.00 N ATOM 0 H LYS A 25 13.553 1.089 3.924 1.00 0.00 H new ATOM 0 HA LYS A 25 14.190 -1.617 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.034 1.082 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.350 -0.437 7.118 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.108 0.479 4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.353 1.097 6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.779 -0.734 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.330 -1.444 7.156 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.264 -2.924 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 25 15.694 -2.335 4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.036 -2.179 3.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.581 -1.384 3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.779 -0.591 4.062 1.00 0.00 H new ATOM 426 N LEU A 26 11.325 -0.110 5.155 1.00 0.00 N ATOM 427 CA LEU A 26 9.937 -0.354 5.581 1.00 0.00 C ATOM 428 C LEU A 26 8.936 0.289 4.632 1.00 0.00 C ATOM 429 O LEU A 26 9.302 1.146 3.861 1.00 0.00 O ATOM 430 CB LEU A 26 9.727 0.200 6.994 1.00 0.00 C ATOM 431 CG LEU A 26 9.675 -0.847 8.108 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.098 -0.235 9.433 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.281 -1.443 8.221 1.00 0.00 C ATOM 0 H LEU A 26 11.464 0.717 4.574 1.00 0.00 H new ATOM 0 HA LEU A 26 9.769 -1.431 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.532 0.901 7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.797 0.768 7.009 1.00 0.00 H new ATOM 0 HG LEU A 26 10.371 -1.647 7.857 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.055 -0.994 10.214 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.117 0.143 9.350 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.426 0.585 9.686 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.266 -2.185 9.019 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.565 -0.653 8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.011 -1.919 7.278 1.00 0.00 H new ATOM 445 N TYR A 27 7.672 -0.141 4.667 1.00 0.00 N ATOM 446 CA TYR A 27 6.656 0.424 3.780 1.00 0.00 C ATOM 447 C TYR A 27 5.365 0.666 4.538 1.00 0.00 C ATOM 448 O TYR A 27 5.008 -0.089 5.432 1.00 0.00 O ATOM 449 CB TYR A 27 6.309 -0.526 2.631 1.00 0.00 C ATOM 450 CG TYR A 27 7.364 -0.703 1.568 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.560 0.253 0.586 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.129 -1.855 1.527 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.492 0.064 -0.415 1.00 0.00 C ATOM 454 CE2 TYR A 27 9.064 -2.058 0.539 1.00 0.00 C ATOM 455 CZ TYR A 27 9.245 -1.095 -0.436 1.00 0.00 C ATOM 456 OH TYR A 27 10.177 -1.290 -1.431 1.00 0.00 O ATOM 0 H TYR A 27 7.332 -0.871 5.293 1.00 0.00 H new ATOM 0 HA TYR A 27 7.075 1.352 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.081 -1.505 3.053 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.398 -0.166 2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.975 1.161 0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.989 -2.610 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.632 0.817 -1.177 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.653 -2.963 0.525 1.00 0.00 H new ATOM 0 HH TYR A 27 10.620 -2.154 -1.299 1.00 0.00 H new ATOM 466 N ARG A 28 4.647 1.696 4.142 1.00 0.00 N ATOM 467 CA ARG A 28 3.371 2.011 4.749 1.00 0.00 C ATOM 468 C ARG A 28 2.265 1.489 3.855 1.00 0.00 C ATOM 469 O ARG A 28 2.219 1.829 2.668 1.00 0.00 O ATOM 470 CB ARG A 28 3.237 3.517 4.927 1.00 0.00 C ATOM 471 CG ARG A 28 2.060 3.951 5.780 1.00 0.00 C ATOM 472 CD ARG A 28 2.211 5.406 6.176 1.00 0.00 C ATOM 473 NE ARG A 28 1.400 5.756 7.336 1.00 0.00 N ATOM 474 CZ ARG A 28 0.081 5.925 7.285 1.00 0.00 C ATOM 475 NH1 ARG A 28 -0.569 5.757 6.141 1.00 0.00 N ATOM 476 NH2 ARG A 28 -0.591 6.259 8.377 1.00 0.00 N ATOM 0 H ARG A 28 4.928 2.333 3.397 1.00 0.00 H new ATOM 0 HA ARG A 28 3.301 1.541 5.730 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.154 3.899 5.375 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.146 3.979 3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.130 3.811 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.998 3.328 6.672 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.259 5.613 6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.929 6.039 5.335 1.00 0.00 H new ATOM 0 HE ARG A 28 1.868 5.878 8.234 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.058 5.498 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.580 5.887 6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.097 6.387 9.260 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.602 6.388 8.334 1.00 0.00 H new ATOM 490 N ILE A 29 1.408 0.634 4.419 1.00 0.00 N ATOM 491 CA ILE A 29 0.319 0.023 3.654 1.00 0.00 C ATOM 492 C ILE A 29 -1.058 0.387 4.201 1.00 0.00 C ATOM 493 O ILE A 29 -1.402 0.035 5.328 1.00 0.00 O ATOM 494 CB ILE A 29 0.443 -1.512 3.653 1.00 0.00 C ATOM 495 CG1 ILE A 29 1.880 -1.929 3.321 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.545 -2.120 2.667 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.000 -3.312 2.714 1.00 0.00 C ATOM 0 H ILE A 29 1.447 0.350 5.398 1.00 0.00 H new ATOM 0 HA ILE A 29 0.409 0.415 2.641 1.00 0.00 H new ATOM 0 HB ILE A 29 0.203 -1.887 4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.307 -1.203 2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.477 -1.891 4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.447 -3.206 2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.560 -1.845 2.953 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.336 -1.745 1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.048 -3.530 2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.606 -4.051 3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.433 -3.352 1.784 1.00 0.00 H new ATOM 509 N ARG A 30 -1.864 1.039 3.367 1.00 0.00 N ATOM 510 CA ARG A 30 -3.219 1.408 3.740 1.00 0.00 C ATOM 511 C ARG A 30 -4.180 0.283 3.373 1.00 0.00 C ATOM 512 O ARG A 30 -4.047 -0.340 2.320 1.00 0.00 O ATOM 513 CB ARG A 30 -3.630 2.706 3.038 1.00 0.00 C ATOM 514 CG ARG A 30 -4.662 3.528 3.801 1.00 0.00 C ATOM 515 CD ARG A 30 -4.272 3.724 5.259 1.00 0.00 C ATOM 516 NE ARG A 30 -4.436 5.110 5.686 1.00 0.00 N ATOM 517 CZ ARG A 30 -5.604 5.749 5.698 1.00 0.00 C ATOM 518 NH1 ARG A 30 -6.718 5.120 5.345 1.00 0.00 N ATOM 519 NH2 ARG A 30 -5.657 7.017 6.073 1.00 0.00 N ATOM 0 H ARG A 30 -1.597 1.322 2.424 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.257 1.571 4.817 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.741 3.317 2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.031 2.463 2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.776 4.501 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.631 3.032 3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.882 3.076 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.235 3.421 5.401 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.607 5.619 5.993 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.683 4.141 5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.609 5.616 5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.804 7.502 6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.550 7.509 6.083 1.00 0.00 H new ATOM 668 N ASP A 39 -4.251 1.491 9.218 1.00 0.00 N ATOM 669 CA ASP A 39 -2.972 1.586 8.511 1.00 0.00 C ATOM 670 C ASP A 39 -1.804 1.185 9.407 1.00 0.00 C ATOM 671 O ASP A 39 -1.757 1.556 10.581 1.00 0.00 O ATOM 672 CB ASP A 39 -2.773 3.009 7.958 1.00 0.00 C ATOM 673 CG ASP A 39 -2.231 3.990 8.984 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.090 3.791 9.453 1.00 0.00 O ATOM 675 OD2 ASP A 39 -2.946 4.960 9.311 1.00 0.00 O ATOM 0 HA ASP A 39 -2.997 0.885 7.676 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.089 2.968 7.110 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.726 3.380 7.581 1.00 0.00 H new ATOM 680 N THR A 40 -0.850 0.440 8.850 1.00 0.00 N ATOM 681 CA THR A 40 0.318 0.009 9.607 1.00 0.00 C ATOM 682 C THR A 40 1.545 -0.081 8.695 1.00 0.00 C ATOM 683 O THR A 40 1.454 0.152 7.482 1.00 0.00 O ATOM 684 CB THR A 40 0.051 -1.337 10.295 1.00 0.00 C ATOM 685 OG1 THR A 40 1.246 -2.072 10.470 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.916 -2.222 9.545 1.00 0.00 C ATOM 0 H THR A 40 -0.865 0.125 7.880 1.00 0.00 H new ATOM 0 HA THR A 40 0.520 0.751 10.380 1.00 0.00 H new ATOM 0 HB THR A 40 -0.392 -1.069 11.254 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.387 -2.657 9.696 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.055 -3.155 10.092 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.875 -1.713 9.447 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.517 -2.438 8.554 1.00 0.00 H new ATOM 694 N TRP A 41 2.696 -0.397 9.288 1.00 0.00 N ATOM 695 CA TRP A 41 3.946 -0.494 8.552 1.00 0.00 C ATOM 696 C TRP A 41 4.431 -1.944 8.460 1.00 0.00 C ATOM 697 O TRP A 41 4.349 -2.718 9.416 1.00 0.00 O ATOM 698 CB TRP A 41 5.003 0.402 9.209 1.00 0.00 C ATOM 699 CG TRP A 41 4.664 1.865 9.115 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.752 2.550 9.869 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.221 2.820 8.200 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.709 3.868 9.477 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.601 4.056 8.456 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.184 2.752 7.189 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.908 5.211 7.740 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.488 3.898 6.479 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.852 5.113 6.756 1.00 0.00 C ATOM 0 H TRP A 41 2.783 -0.591 10.286 1.00 0.00 H new ATOM 0 HA TRP A 41 3.776 -0.149 7.532 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.108 0.124 10.258 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.968 0.226 8.735 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.153 2.119 10.657 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.110 4.588 9.881 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.682 1.820 6.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.418 6.149 7.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.230 3.855 5.696 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.112 5.990 6.182 1.00 0.00 H new ATOM 718 N GLU A 42 4.942 -2.276 7.285 1.00 0.00 N ATOM 719 CA GLU A 42 5.457 -3.591 6.974 1.00 0.00 C ATOM 720 C GLU A 42 6.727 -3.455 6.149 1.00 0.00 C ATOM 721 O GLU A 42 6.719 -2.780 5.132 1.00 0.00 O ATOM 722 CB GLU A 42 4.444 -4.381 6.148 1.00 0.00 C ATOM 723 CG GLU A 42 3.050 -3.775 6.102 1.00 0.00 C ATOM 724 CD GLU A 42 2.060 -4.527 6.969 1.00 0.00 C ATOM 725 OE1 GLU A 42 1.549 -5.572 6.511 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.799 -4.079 8.105 1.00 0.00 O ATOM 0 H GLU A 42 5.010 -1.620 6.506 1.00 0.00 H new ATOM 0 HA GLU A 42 5.656 -4.111 7.911 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.819 -4.472 5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.373 -5.390 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.098 -2.736 6.429 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.694 -3.769 5.072 1.00 0.00 H new ATOM 733 N PRO A 43 7.825 -4.109 6.539 1.00 0.00 N ATOM 734 CA PRO A 43 9.064 -4.038 5.772 1.00 0.00 C ATOM 735 C PRO A 43 8.841 -4.390 4.304 1.00 0.00 C ATOM 736 O PRO A 43 7.732 -4.726 3.896 1.00 0.00 O ATOM 737 CB PRO A 43 9.986 -5.063 6.431 1.00 0.00 C ATOM 738 CG PRO A 43 9.401 -5.324 7.781 1.00 0.00 C ATOM 739 CD PRO A 43 7.934 -4.981 7.711 1.00 0.00 C ATOM 0 HA PRO A 43 9.480 -3.030 5.777 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.037 -5.979 5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.003 -4.679 6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.538 -6.368 8.063 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.901 -4.721 8.539 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.321 -5.875 7.601 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.600 -4.475 8.617 1.00 0.00 H new ATOM 747 N PRO A 44 9.912 -4.379 3.502 1.00 0.00 N ATOM 748 CA PRO A 44 9.853 -4.716 2.084 1.00 0.00 C ATOM 749 C PRO A 44 10.024 -6.203 1.842 1.00 0.00 C ATOM 750 O PRO A 44 9.406 -6.792 0.955 1.00 0.00 O ATOM 751 CB PRO A 44 11.050 -3.950 1.559 1.00 0.00 C ATOM 752 CG PRO A 44 12.054 -4.107 2.608 1.00 0.00 C ATOM 753 CD PRO A 44 11.295 -4.084 3.917 1.00 0.00 C ATOM 0 HA PRO A 44 8.901 -4.470 1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.398 -4.355 0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.810 -2.900 1.389 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.599 -5.043 2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.789 -3.303 2.569 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.674 -4.829 4.617 1.00 0.00 H new ATOM 0 HD3 PRO A 44 11.371 -3.115 4.411 1.00 0.00 H new ATOM 761 N GLU A 45 10.891 -6.785 2.634 1.00 0.00 N ATOM 762 CA GLU A 45 11.199 -8.215 2.549 1.00 0.00 C ATOM 763 C GLU A 45 9.932 -9.069 2.606 1.00 0.00 C ATOM 764 O GLU A 45 9.777 -10.006 1.823 1.00 0.00 O ATOM 765 CB GLU A 45 12.146 -8.627 3.676 1.00 0.00 C ATOM 766 CG GLU A 45 13.618 -8.472 3.327 1.00 0.00 C ATOM 767 CD GLU A 45 14.446 -9.673 3.745 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.104 -10.800 3.330 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.434 -9.487 4.486 1.00 0.00 O ATOM 0 H GLU A 45 11.410 -6.291 3.360 1.00 0.00 H new ATOM 0 HA GLU A 45 11.683 -8.386 1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 45 11.927 -8.028 4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.952 -9.667 3.939 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.719 -8.322 2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.010 -7.578 3.812 1.00 0.00 H new ATOM 776 N ASN A 46 9.035 -8.749 3.530 1.00 0.00 N ATOM 777 CA ASN A 46 7.796 -9.494 3.678 1.00 0.00 C ATOM 778 C ASN A 46 6.975 -9.441 2.397 1.00 0.00 C ATOM 779 O ASN A 46 6.269 -10.392 2.057 1.00 0.00 O ATOM 780 CB ASN A 46 6.959 -8.929 4.820 1.00 0.00 C ATOM 781 CG ASN A 46 7.770 -8.517 6.026 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.958 -8.816 6.130 1.00 0.00 O ATOM 783 ND2 ASN A 46 7.118 -7.820 6.945 1.00 0.00 N ATOM 0 H ASN A 46 9.145 -7.977 4.188 1.00 0.00 H new ATOM 0 HA ASN A 46 8.062 -10.528 3.897 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.402 -8.066 4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.226 -9.676 5.125 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.603 -7.506 7.786 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.132 -7.597 6.812 1.00 0.00 H new ATOM 790 N LEU A 47 7.059 -8.308 1.707 1.00 0.00 N ATOM 791 CA LEU A 47 6.314 -8.110 0.472 1.00 0.00 C ATOM 792 C LEU A 47 6.649 -9.184 -0.557 1.00 0.00 C ATOM 793 O LEU A 47 5.887 -9.405 -1.499 1.00 0.00 O ATOM 794 CB LEU A 47 6.569 -6.722 -0.112 1.00 0.00 C ATOM 795 CG LEU A 47 6.754 -5.594 0.906 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.713 -4.246 0.216 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.692 -5.640 1.978 1.00 0.00 C ATOM 0 H LEU A 47 7.636 -7.514 1.984 1.00 0.00 H new ATOM 0 HA LEU A 47 5.255 -8.191 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.460 -6.770 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.734 -6.464 -0.764 1.00 0.00 H new ATOM 0 HG LEU A 47 7.728 -5.734 1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.846 -3.455 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.513 -4.191 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.751 -4.121 -0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.853 -4.826 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.708 -5.535 1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.747 -6.593 2.504 1.00 0.00 H new ATOM 809 N SER A 48 7.776 -9.875 -0.369 1.00 0.00 N ATOM 810 CA SER A 48 8.155 -10.951 -1.282 1.00 0.00 C ATOM 811 C SER A 48 6.976 -11.914 -1.396 1.00 0.00 C ATOM 812 O SER A 48 6.725 -12.513 -2.442 1.00 0.00 O ATOM 813 CB SER A 48 9.402 -11.688 -0.771 1.00 0.00 C ATOM 814 OG SER A 48 9.082 -12.555 0.307 1.00 0.00 O ATOM 0 H SER A 48 8.432 -9.711 0.395 1.00 0.00 H new ATOM 0 HA SER A 48 8.399 -10.536 -2.260 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.846 -12.263 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.149 -10.963 -0.448 1.00 0.00 H new ATOM 0 HG SER A 48 9.185 -12.075 1.155 1.00 0.00 H new ATOM 820 N GLY A 49 6.243 -12.007 -0.291 1.00 0.00 N ATOM 821 CA GLY A 49 5.067 -12.844 -0.235 1.00 0.00 C ATOM 822 C GLY A 49 3.929 -12.228 -1.017 1.00 0.00 C ATOM 823 O GLY A 49 3.230 -12.919 -1.760 1.00 0.00 O ATOM 0 H GLY A 49 6.450 -11.509 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.298 -13.830 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.766 -12.986 0.803 1.00 0.00 H new ATOM 827 N CYS A 50 3.739 -10.921 -0.843 1.00 0.00 N ATOM 828 CA CYS A 50 2.679 -10.208 -1.538 1.00 0.00 C ATOM 829 C CYS A 50 2.737 -10.480 -3.034 1.00 0.00 C ATOM 830 O CYS A 50 1.864 -11.155 -3.581 1.00 0.00 O ATOM 831 CB CYS A 50 2.785 -8.703 -1.256 1.00 0.00 C ATOM 832 SG CYS A 50 1.548 -8.085 -0.092 1.00 0.00 S ATOM 0 H CYS A 50 4.306 -10.339 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 50 1.718 -10.566 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.779 -8.486 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.688 -8.160 -2.196 1.00 0.00 H new ATOM 0 HG CYS A 50 1.718 -6.808 0.085 1.00 0.00 H new ATOM 838 N SER A 51 3.762 -9.964 -3.698 1.00 0.00 N ATOM 839 CA SER A 51 3.972 -10.130 -5.140 1.00 0.00 C ATOM 840 C SER A 51 3.057 -9.222 -5.958 1.00 0.00 C ATOM 841 O SER A 51 3.540 -8.307 -6.634 1.00 0.00 O ATOM 842 CB SER A 51 3.791 -11.598 -5.558 1.00 0.00 C ATOM 843 OG SER A 51 2.484 -11.844 -6.050 1.00 0.00 O ATOM 0 H SER A 51 4.487 -9.407 -3.246 1.00 0.00 H new ATOM 0 HA SER A 51 5.000 -9.835 -5.350 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.523 -11.851 -6.325 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.987 -12.247 -4.704 1.00 0.00 H new ATOM 0 HG SER A 51 1.878 -12.014 -5.299 1.00 0.00 H new ATOM 849 N ALA A 52 1.749 -9.444 -5.908 1.00 0.00 N ATOM 850 CA ALA A 52 0.830 -8.609 -6.664 1.00 0.00 C ATOM 851 C ALA A 52 0.857 -7.197 -6.118 1.00 0.00 C ATOM 852 O ALA A 52 0.970 -6.225 -6.865 1.00 0.00 O ATOM 853 CB ALA A 52 -0.577 -9.178 -6.608 1.00 0.00 C ATOM 0 H ALA A 52 1.308 -10.183 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 52 1.144 -8.590 -7.708 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.251 -8.540 -7.179 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.581 -10.182 -7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.911 -9.222 -5.571 1.00 0.00 H new ATOM 859 N VAL A 53 0.752 -7.109 -4.802 1.00 0.00 N ATOM 860 CA VAL A 53 0.764 -5.838 -4.106 1.00 0.00 C ATOM 861 C VAL A 53 2.073 -5.111 -4.346 1.00 0.00 C ATOM 862 O VAL A 53 2.123 -3.882 -4.327 1.00 0.00 O ATOM 863 CB VAL A 53 0.555 -6.017 -2.589 1.00 0.00 C ATOM 864 CG1 VAL A 53 0.522 -4.675 -1.871 1.00 0.00 C ATOM 865 CG2 VAL A 53 -0.710 -6.811 -2.320 1.00 0.00 C ATOM 0 H VAL A 53 0.656 -7.918 -4.188 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.062 -5.248 -4.503 1.00 0.00 H new ATOM 0 HB VAL A 53 1.403 -6.576 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.373 -4.837 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.466 -4.154 -2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.297 -4.072 -2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -0.844 -6.929 -1.245 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.567 -6.282 -2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.629 -7.793 -2.785 1.00 0.00 H new ATOM 875 N LEU A 54 3.138 -5.865 -4.583 1.00 0.00 N ATOM 876 CA LEU A 54 4.426 -5.260 -4.847 1.00 0.00 C ATOM 877 C LEU A 54 4.381 -4.610 -6.205 1.00 0.00 C ATOM 878 O LEU A 54 4.864 -3.494 -6.395 1.00 0.00 O ATOM 879 CB LEU A 54 5.542 -6.317 -4.833 1.00 0.00 C ATOM 880 CG LEU A 54 6.273 -6.511 -3.507 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.456 -7.450 -3.691 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.737 -5.172 -2.942 1.00 0.00 C ATOM 0 H LEU A 54 3.132 -6.885 -4.597 1.00 0.00 H new ATOM 0 HA LEU A 54 4.638 -4.524 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.111 -7.273 -5.129 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.276 -6.049 -5.593 1.00 0.00 H new ATOM 0 HG LEU A 54 5.579 -6.957 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.969 -7.580 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.101 -8.417 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.147 -7.026 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.255 -5.336 -1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.415 -4.694 -3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.873 -4.528 -2.775 1.00 0.00 H new ATOM 894 N ALA A 55 3.778 -5.326 -7.141 1.00 0.00 N ATOM 895 CA ALA A 55 3.647 -4.849 -8.503 1.00 0.00 C ATOM 896 C ALA A 55 2.742 -3.625 -8.591 1.00 0.00 C ATOM 897 O ALA A 55 2.969 -2.739 -9.427 1.00 0.00 O ATOM 898 CB ALA A 55 3.126 -5.965 -9.397 1.00 0.00 C ATOM 0 H ALA A 55 3.370 -6.246 -6.977 1.00 0.00 H new ATOM 0 HA ALA A 55 4.635 -4.545 -8.848 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.030 -5.598 -10.419 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.823 -6.803 -9.376 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.151 -6.294 -9.037 1.00 0.00 H new ATOM 904 N GLU A 56 1.734 -3.542 -7.718 1.00 0.00 N ATOM 905 CA GLU A 56 0.855 -2.428 -7.732 1.00 0.00 C ATOM 906 C GLU A 56 1.603 -1.220 -7.186 1.00 0.00 C ATOM 907 O GLU A 56 1.587 -0.156 -7.789 1.00 0.00 O ATOM 908 CB GLU A 56 -0.424 -2.787 -6.975 1.00 0.00 C ATOM 909 CG GLU A 56 -0.194 -3.514 -5.692 1.00 0.00 C ATOM 910 CD GLU A 56 -1.505 -3.863 -5.001 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.234 -4.734 -5.520 1.00 0.00 O ATOM 912 OE2 GLU A 56 -1.801 -3.266 -3.945 1.00 0.00 O ATOM 0 H GLU A 56 1.528 -4.242 -7.006 1.00 0.00 H new ATOM 0 HA GLU A 56 0.535 -2.164 -8.740 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.978 -1.872 -6.766 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.054 -3.401 -7.619 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.369 -4.427 -5.887 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.415 -2.899 -5.029 1.00 0.00 H new ATOM 919 N TRP A 57 2.288 -1.399 -6.052 1.00 0.00 N ATOM 920 CA TRP A 57 3.055 -0.304 -5.458 1.00 0.00 C ATOM 921 C TRP A 57 4.028 0.269 -6.467 1.00 0.00 C ATOM 922 O TRP A 57 3.999 1.462 -6.755 1.00 0.00 O ATOM 923 CB TRP A 57 3.840 -0.748 -4.222 1.00 0.00 C ATOM 924 CG TRP A 57 4.630 0.369 -3.566 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.906 0.291 -3.093 1.00 0.00 C ATOM 926 CD2 TRP A 57 4.206 1.728 -3.323 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.293 1.492 -2.576 1.00 0.00 N ATOM 928 CE2 TRP A 57 5.270 2.390 -2.705 1.00 0.00 C ATOM 929 CE3 TRP A 57 3.032 2.445 -3.562 1.00 0.00 C ATOM 930 CZ2 TRP A 57 5.196 3.724 -2.330 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.964 3.765 -3.186 1.00 0.00 C ATOM 932 CH2 TRP A 57 4.042 4.394 -2.576 1.00 0.00 C ATOM 0 H TRP A 57 2.326 -2.278 -5.535 1.00 0.00 H new ATOM 0 HA TRP A 57 2.331 0.453 -5.155 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.146 -1.167 -3.493 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.525 -1.547 -4.505 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.522 -0.595 -3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.203 1.689 -2.159 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.187 1.968 -4.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 6.033 4.215 -1.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 2.057 4.323 -3.368 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.960 5.433 -2.293 1.00 0.00 H new ATOM 943 N LYS A 58 4.904 -0.582 -7.000 1.00 0.00 N ATOM 944 CA LYS A 58 5.887 -0.125 -7.977 1.00 0.00 C ATOM 945 C LYS A 58 5.208 0.689 -9.073 1.00 0.00 C ATOM 946 O LYS A 58 5.603 1.815 -9.360 1.00 0.00 O ATOM 947 CB LYS A 58 6.688 -1.276 -8.571 1.00 0.00 C ATOM 948 CG LYS A 58 5.815 -2.371 -9.081 1.00 0.00 C ATOM 949 CD LYS A 58 6.572 -3.334 -9.982 1.00 0.00 C ATOM 950 CE LYS A 58 6.173 -3.167 -11.441 1.00 0.00 C ATOM 951 NZ LYS A 58 7.361 -2.972 -12.320 1.00 0.00 N ATOM 0 H LYS A 58 4.953 -1.576 -6.776 1.00 0.00 H new ATOM 0 HA LYS A 58 6.596 0.515 -7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.309 -0.901 -9.385 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.362 -1.675 -7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.393 -2.919 -8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.979 -1.940 -9.632 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.644 -3.166 -9.876 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.377 -4.359 -9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.618 -4.046 -11.769 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.504 -2.312 -11.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.049 -2.862 -13.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.877 -2.119 -12.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.987 -3.799 -12.245 1.00 0.00 H new ATOM 965 N ARG A 59 4.186 0.107 -9.689 1.00 0.00 N ATOM 966 CA ARG A 59 3.460 0.786 -10.751 1.00 0.00 C ATOM 967 C ARG A 59 2.903 2.129 -10.271 1.00 0.00 C ATOM 968 O ARG A 59 2.693 3.044 -11.066 1.00 0.00 O ATOM 969 CB ARG A 59 2.331 -0.107 -11.267 1.00 0.00 C ATOM 970 CG ARG A 59 2.816 -1.201 -12.205 1.00 0.00 C ATOM 971 CD ARG A 59 1.704 -1.686 -13.122 1.00 0.00 C ATOM 972 NE ARG A 59 1.124 -0.595 -13.904 1.00 0.00 N ATOM 973 CZ ARG A 59 1.317 -0.422 -15.212 1.00 0.00 C ATOM 974 NH1 ARG A 59 2.073 -1.265 -15.906 1.00 0.00 N ATOM 975 NH2 ARG A 59 0.748 0.604 -15.830 1.00 0.00 N ATOM 0 H ARG A 59 3.844 -0.829 -9.472 1.00 0.00 H new ATOM 0 HA ARG A 59 4.156 0.986 -11.566 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.821 -0.564 -10.419 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.597 0.509 -11.786 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.645 -0.826 -12.805 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.198 -2.038 -11.621 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.096 -2.447 -13.797 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.924 -2.160 -12.526 1.00 0.00 H new ATOM 0 HE ARG A 59 0.533 0.078 -13.417 1.00 0.00 H new ATOM 0 HH11 ARG A 59 2.515 -2.057 -15.439 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.212 -1.120 -16.906 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.166 1.257 -15.305 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.893 0.741 -16.830 1.00 0.00 H new ATOM 989 N ARG A 60 2.638 2.224 -8.969 1.00 0.00 N ATOM 990 CA ARG A 60 2.067 3.431 -8.373 1.00 0.00 C ATOM 991 C ARG A 60 3.131 4.410 -7.882 1.00 0.00 C ATOM 992 O ARG A 60 2.881 5.615 -7.818 1.00 0.00 O ATOM 993 CB ARG A 60 1.140 3.046 -7.219 1.00 0.00 C ATOM 994 CG ARG A 60 -0.259 3.615 -7.362 1.00 0.00 C ATOM 995 CD ARG A 60 -0.908 3.147 -8.653 1.00 0.00 C ATOM 996 NE ARG A 60 -0.758 1.707 -8.844 1.00 0.00 N ATOM 997 CZ ARG A 60 -0.747 1.109 -10.033 1.00 0.00 C ATOM 998 NH1 ARG A 60 -0.861 1.821 -11.147 1.00 0.00 N ATOM 999 NH2 ARG A 60 -0.618 -0.207 -10.107 1.00 0.00 N ATOM 0 H ARG A 60 2.811 1.472 -8.302 1.00 0.00 H new ATOM 0 HA ARG A 60 1.504 3.941 -9.155 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.079 1.959 -7.157 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.573 3.395 -6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.869 3.308 -6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.216 4.704 -7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -1.967 3.404 -8.641 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.462 3.674 -9.496 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.655 1.123 -8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.958 2.835 -11.096 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.852 1.354 -12.054 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.527 -0.759 -9.254 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.609 -0.668 -11.017 1.00 0.00 H new