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+ -127:sc= 0.375 (180deg=-0.838!) USER MOD Single : A 21 ASN : amide:sc= -2.98 X(o=-3,f=-3.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0355 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.603 USER MOD Single : A 46 ASN : amide:sc= -3.28! C(o=-3.3!,f=-3.4!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= -3.48! USER MOD Single : A 51 SER OG : rot 83:sc= -0.817! USER MOD Single : A 58 LYS NZ :NH3+ -156:sc= 0.0702 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.900 -3.662 -1.430 1.00 0.00 N ATOM 195 CA ARG A 12 -0.823 -3.004 -2.134 1.00 0.00 C ATOM 196 C ARG A 12 -0.214 -1.862 -1.313 1.00 0.00 C ATOM 197 O ARG A 12 -0.821 -1.372 -0.361 1.00 0.00 O ATOM 198 CB ARG A 12 -1.250 -2.567 -3.542 1.00 0.00 C ATOM 199 CG ARG A 12 -2.537 -3.203 -4.061 1.00 0.00 C ATOM 200 CD ARG A 12 -2.256 -4.213 -5.163 1.00 0.00 C ATOM 201 NE ARG A 12 -2.623 -3.709 -6.487 1.00 0.00 N ATOM 202 CZ ARG A 12 -3.778 -3.974 -7.097 1.00 0.00 C ATOM 203 NH1 ARG A 12 -4.711 -4.697 -6.488 1.00 0.00 N ATOM 204 NH2 ARG A 12 -4.004 -3.506 -8.320 1.00 0.00 N ATOM 0 HA ARG A 12 -0.026 -3.735 -2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.372 -1.484 -3.547 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.443 -2.800 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.058 -3.695 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.201 -2.426 -4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.197 -4.470 -5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.808 -5.131 -4.961 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.951 -3.116 -6.975 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.546 -5.054 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.592 -4.895 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.294 -2.945 -8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.887 -3.708 -8.788 1.00 0.00 H new ATOM 218 N ILE A 13 1.017 -1.481 -1.668 1.00 0.00 N ATOM 219 CA ILE A 13 1.747 -0.432 -0.955 1.00 0.00 C ATOM 220 C ILE A 13 0.900 0.837 -0.839 1.00 0.00 C ATOM 221 O ILE A 13 -0.269 0.843 -1.222 1.00 0.00 O ATOM 222 CB ILE A 13 3.119 -0.138 -1.627 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.840 -1.437 -2.007 1.00 0.00 C ATOM 224 CG2 ILE A 13 4.013 0.679 -0.700 1.00 0.00 C ATOM 225 CD1 ILE A 13 4.267 -2.269 -0.821 1.00 0.00 C ATOM 0 H ILE A 13 1.530 -1.887 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 13 1.951 -0.792 0.053 1.00 0.00 H new ATOM 0 HB ILE A 13 2.919 0.434 -2.533 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.183 -2.034 -2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.720 -1.192 -2.602 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.967 0.872 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.526 1.626 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.186 0.123 0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.770 -3.171 -1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.950 -1.691 -0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.390 -2.546 -0.236 1.00 0.00 H new ATOM 237 N VAL A 14 1.491 1.914 -0.341 1.00 0.00 N ATOM 238 CA VAL A 14 0.795 3.188 -0.188 1.00 0.00 C ATOM 239 C VAL A 14 1.802 4.259 0.241 1.00 0.00 C ATOM 240 O VAL A 14 1.664 5.429 -0.114 1.00 0.00 O ATOM 241 CB VAL A 14 -0.376 3.092 0.829 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.153 1.943 1.781 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.574 4.384 1.613 1.00 0.00 C ATOM 0 H VAL A 14 2.463 1.932 -0.032 1.00 0.00 H new ATOM 0 HA VAL A 14 0.355 3.460 -1.147 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.284 2.918 0.251 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.982 1.889 2.487 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.094 1.011 1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.778 2.098 2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.404 4.264 2.309 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.335 4.616 2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.795 5.198 0.923 1.00 0.00 H new ATOM 253 N ASP A 15 2.853 3.834 0.956 1.00 0.00 N ATOM 254 CA ASP A 15 3.917 4.746 1.375 1.00 0.00 C ATOM 255 C ASP A 15 5.167 3.928 1.678 1.00 0.00 C ATOM 256 O ASP A 15 5.094 2.706 1.702 1.00 0.00 O ATOM 257 CB ASP A 15 3.493 5.566 2.593 1.00 0.00 C ATOM 258 CG ASP A 15 4.472 6.682 2.906 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.382 7.748 2.260 1.00 0.00 O ATOM 260 OD2 ASP A 15 5.327 6.491 3.794 1.00 0.00 O ATOM 0 H ASP A 15 2.986 2.867 1.254 1.00 0.00 H new ATOM 0 HA ASP A 15 4.126 5.452 0.572 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.505 5.992 2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.406 4.909 3.458 1.00 0.00 H new ATOM 265 N GLU A 16 6.321 4.569 1.850 1.00 0.00 N ATOM 266 CA GLU A 16 7.546 3.808 2.090 1.00 0.00 C ATOM 267 C GLU A 16 8.629 4.624 2.804 1.00 0.00 C ATOM 268 O GLU A 16 8.697 5.848 2.684 1.00 0.00 O ATOM 269 CB GLU A 16 8.072 3.257 0.756 1.00 0.00 C ATOM 270 CG GLU A 16 7.595 4.045 -0.449 1.00 0.00 C ATOM 271 CD GLU A 16 7.842 5.537 -0.313 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.985 5.920 0.014 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.894 6.318 -0.535 1.00 0.00 O ATOM 0 H GLU A 16 6.435 5.582 1.829 1.00 0.00 H new ATOM 0 HA GLU A 16 7.296 2.986 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.162 3.259 0.775 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.757 2.219 0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.102 3.678 -1.341 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.529 3.870 -0.593 1.00 0.00 H new ATOM 280 N LYS A 17 9.479 3.904 3.538 1.00 0.00 N ATOM 281 CA LYS A 17 10.590 4.484 4.294 1.00 0.00 C ATOM 282 C LYS A 17 11.925 3.891 3.858 1.00 0.00 C ATOM 283 O LYS A 17 12.130 2.668 3.952 1.00 0.00 O ATOM 284 CB LYS A 17 10.447 4.192 5.782 1.00 0.00 C ATOM 285 CG LYS A 17 9.999 5.378 6.618 1.00 0.00 C ATOM 286 CD LYS A 17 8.738 5.072 7.412 1.00 0.00 C ATOM 287 CE LYS A 17 8.701 3.637 7.927 1.00 0.00 C ATOM 288 NZ LYS A 17 7.836 3.499 9.129 1.00 0.00 N ATOM 0 H LYS A 17 9.414 2.890 3.625 1.00 0.00 H new ATOM 0 HA LYS A 17 10.565 5.557 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.731 3.381 5.913 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.404 3.836 6.163 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.798 5.662 7.302 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.819 6.233 5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.669 5.758 8.256 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.865 5.251 6.784 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.335 2.978 7.139 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.713 3.312 8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.373 3.040 9.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.525 4.440 9.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.005 2.920 8.894 1.00 0.00 H new ATOM 302 N LEU A 18 12.838 4.755 3.431 1.00 0.00 N ATOM 303 CA LEU A 18 14.170 4.332 3.018 1.00 0.00 C ATOM 304 C LEU A 18 15.226 4.873 3.971 1.00 0.00 C ATOM 305 O LEU A 18 14.958 5.763 4.778 1.00 0.00 O ATOM 306 CB LEU A 18 14.494 4.802 1.596 1.00 0.00 C ATOM 307 CG LEU A 18 13.293 4.944 0.659 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.724 5.536 -0.677 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.624 3.592 0.457 1.00 0.00 C ATOM 0 H LEU A 18 12.678 5.760 3.362 1.00 0.00 H new ATOM 0 HA LEU A 18 14.180 3.242 3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 18 15.001 5.765 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 18 15.198 4.099 1.151 1.00 0.00 H new ATOM 0 HG LEU A 18 12.573 5.623 1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.857 5.630 -1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 18 14.163 6.520 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.461 4.882 -1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.770 3.705 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.338 2.894 0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.284 3.207 1.418 1.00 0.00 H new ATOM 321 N ASP A 19 16.426 4.322 3.867 1.00 0.00 N ATOM 322 CA ASP A 19 17.541 4.734 4.717 1.00 0.00 C ATOM 323 C ASP A 19 18.495 5.659 3.956 1.00 0.00 C ATOM 324 O ASP A 19 18.196 6.098 2.846 1.00 0.00 O ATOM 325 CB ASP A 19 18.290 3.499 5.225 1.00 0.00 C ATOM 326 CG ASP A 19 18.731 2.590 4.096 1.00 0.00 C ATOM 327 OD1 ASP A 19 19.037 3.109 3.003 1.00 0.00 O ATOM 328 OD2 ASP A 19 18.767 1.359 4.304 1.00 0.00 O ATOM 0 H ASP A 19 16.656 3.585 3.200 1.00 0.00 H new ATOM 0 HA ASP A 19 17.143 5.286 5.568 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.163 3.815 5.796 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.648 2.942 5.907 1.00 0.00 H new ATOM 333 N ARG A 20 19.652 5.930 4.556 1.00 0.00 N ATOM 334 CA ARG A 20 20.664 6.789 3.937 1.00 0.00 C ATOM 335 C ARG A 20 21.365 6.077 2.776 1.00 0.00 C ATOM 336 O ARG A 20 22.174 6.673 2.064 1.00 0.00 O ATOM 337 CB ARG A 20 21.698 7.216 4.980 1.00 0.00 C ATOM 338 CG ARG A 20 22.258 6.058 5.794 1.00 0.00 C ATOM 339 CD ARG A 20 22.000 6.240 7.280 1.00 0.00 C ATOM 340 NE ARG A 20 20.633 5.876 7.652 1.00 0.00 N ATOM 341 CZ ARG A 20 20.255 4.644 7.992 1.00 0.00 C ATOM 342 NH1 ARG A 20 21.134 3.649 8.002 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.992 4.406 8.323 1.00 0.00 N ATOM 0 H ARG A 20 19.914 5.567 5.472 1.00 0.00 H new ATOM 0 HA ARG A 20 20.159 7.670 3.541 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.520 7.726 4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.242 7.938 5.657 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.806 5.125 5.458 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.330 5.975 5.618 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.704 5.630 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.185 7.278 7.555 1.00 0.00 H new ATOM 0 HE ARG A 20 19.925 6.610 7.651 1.00 0.00 H new ATOM 0 HH11 ARG A 20 22.106 3.825 7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 20 20.837 2.709 8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.311 5.166 8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.702 3.463 8.583 1.00 0.00 H new ATOM 357 N ASN A 21 21.054 4.798 2.604 1.00 0.00 N ATOM 358 CA ASN A 21 21.640 3.990 1.560 1.00 0.00 C ATOM 359 C ASN A 21 20.631 3.750 0.444 1.00 0.00 C ATOM 360 O ASN A 21 20.812 2.868 -0.395 1.00 0.00 O ATOM 361 CB ASN A 21 22.089 2.655 2.148 1.00 0.00 C ATOM 362 CG ASN A 21 22.147 2.653 3.665 1.00 0.00 C ATOM 363 OD1 ASN A 21 22.827 3.477 4.275 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.433 1.719 4.280 1.00 0.00 N ATOM 0 H ASN A 21 20.386 4.298 3.190 1.00 0.00 H new ATOM 0 HA ASN A 21 22.499 4.515 1.143 1.00 0.00 H new ATOM 0 HB2 ASN A 21 21.406 1.873 1.817 1.00 0.00 H new ATOM 0 HB3 ASN A 21 23.074 2.406 1.754 1.00 0.00 H new ATOM 0 HD21 ASN A 21 21.434 1.664 5.299 1.00 0.00 H new ATOM 0 HD22 ASN A 21 20.883 1.056 3.734 1.00 0.00 H new ATOM 371 N GLY A 22 19.561 4.538 0.450 1.00 0.00 N ATOM 372 CA GLY A 22 18.523 4.393 -0.545 1.00 0.00 C ATOM 373 C GLY A 22 17.890 3.020 -0.491 1.00 0.00 C ATOM 374 O GLY A 22 17.180 2.607 -1.409 1.00 0.00 O ATOM 0 H GLY A 22 19.397 5.278 1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.758 5.154 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.942 4.563 -1.537 1.00 0.00 H new ATOM 378 N ALA A 23 18.157 2.320 0.602 1.00 0.00 N ATOM 379 CA ALA A 23 17.635 0.996 0.828 1.00 0.00 C ATOM 380 C ALA A 23 16.302 1.098 1.536 1.00 0.00 C ATOM 381 O ALA A 23 16.102 1.972 2.377 1.00 0.00 O ATOM 382 CB ALA A 23 18.629 0.197 1.652 1.00 0.00 C ATOM 0 H ALA A 23 18.748 2.665 1.358 1.00 0.00 H new ATOM 0 HA ALA A 23 17.484 0.484 -0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.236 -0.805 1.824 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.575 0.129 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.790 0.693 2.609 1.00 0.00 H new ATOM 388 N VAL A 24 15.386 0.218 1.193 1.00 0.00 N ATOM 389 CA VAL A 24 14.066 0.237 1.796 1.00 0.00 C ATOM 390 C VAL A 24 14.072 -0.510 3.122 1.00 0.00 C ATOM 391 O VAL A 24 14.266 -1.723 3.158 1.00 0.00 O ATOM 392 CB VAL A 24 13.032 -0.381 0.847 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.621 -0.061 1.315 1.00 0.00 C ATOM 394 CG2 VAL A 24 13.271 0.124 -0.572 1.00 0.00 C ATOM 0 H VAL A 24 15.528 -0.519 0.502 1.00 0.00 H new ATOM 0 HA VAL A 24 13.792 1.275 1.983 1.00 0.00 H new ATOM 0 HB VAL A 24 13.143 -1.465 0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.900 -0.507 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.469 -0.466 2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.481 1.020 1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 24 12.535 -0.317 -1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.177 1.210 -0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.273 -0.159 -0.895 1.00 0.00 H new ATOM 404 N LYS A 25 13.870 0.222 4.212 1.00 0.00 N ATOM 405 CA LYS A 25 13.864 -0.378 5.536 1.00 0.00 C ATOM 406 C LYS A 25 12.451 -0.688 6.001 1.00 0.00 C ATOM 407 O LYS A 25 12.249 -1.574 6.831 1.00 0.00 O ATOM 408 CB LYS A 25 14.537 0.552 6.548 1.00 0.00 C ATOM 409 CG LYS A 25 16.045 0.638 6.388 1.00 0.00 C ATOM 410 CD LYS A 25 16.754 0.567 7.733 1.00 0.00 C ATOM 411 CE LYS A 25 17.500 -0.748 7.908 1.00 0.00 C ATOM 412 NZ LYS A 25 18.951 -0.535 8.166 1.00 0.00 N ATOM 0 H LYS A 25 13.709 1.229 4.203 1.00 0.00 H new ATOM 0 HA LYS A 25 14.421 -1.313 5.471 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.112 1.551 6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.306 0.206 7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.391 -0.175 5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.306 1.570 5.887 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.455 1.397 7.819 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.025 0.681 8.535 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.062 -1.306 8.736 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.376 -1.357 7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.422 -1.455 8.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.375 -0.025 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.071 0.024 9.035 1.00 0.00 H new ATOM 426 N LEU A 26 11.472 0.040 5.476 1.00 0.00 N ATOM 427 CA LEU A 26 10.087 -0.181 5.878 1.00 0.00 C ATOM 428 C LEU A 26 9.110 0.311 4.827 1.00 0.00 C ATOM 429 O LEU A 26 9.464 1.104 3.974 1.00 0.00 O ATOM 430 CB LEU A 26 9.809 0.555 7.191 1.00 0.00 C ATOM 431 CG LEU A 26 9.709 -0.326 8.433 1.00 0.00 C ATOM 432 CD1 LEU A 26 9.841 0.526 9.687 1.00 0.00 C ATOM 433 CD2 LEU A 26 8.395 -1.097 8.441 1.00 0.00 C ATOM 0 H LEU A 26 11.607 0.776 4.783 1.00 0.00 H new ATOM 0 HA LEU A 26 9.948 -1.255 6.002 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.600 1.288 7.350 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.877 1.110 7.085 1.00 0.00 H new ATOM 0 HG LEU A 26 10.524 -1.050 8.415 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.768 -0.111 10.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.806 1.032 9.683 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.043 1.268 9.709 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.344 -1.719 9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.561 -0.395 8.439 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.339 -1.729 7.555 1.00 0.00 H new ATOM 445 N TYR A 27 7.880 -0.179 4.893 1.00 0.00 N ATOM 446 CA TYR A 27 6.827 0.205 3.956 1.00 0.00 C ATOM 447 C TYR A 27 5.520 0.432 4.696 1.00 0.00 C ATOM 448 O TYR A 27 5.234 -0.231 5.693 1.00 0.00 O ATOM 449 CB TYR A 27 6.540 -0.899 2.931 1.00 0.00 C ATOM 450 CG TYR A 27 7.550 -1.048 1.836 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.603 -0.154 0.783 1.00 0.00 C ATOM 452 CD2 TYR A 27 8.430 -2.108 1.846 1.00 0.00 C ATOM 453 CE1 TYR A 27 8.520 -0.311 -0.236 1.00 0.00 C ATOM 454 CE2 TYR A 27 9.345 -2.284 0.839 1.00 0.00 C ATOM 455 CZ TYR A 27 9.393 -1.382 -0.204 1.00 0.00 C ATOM 456 OH TYR A 27 10.309 -1.553 -1.216 1.00 0.00 O ATOM 0 H TYR A 27 7.581 -0.854 5.597 1.00 0.00 H new ATOM 0 HA TYR A 27 7.181 1.107 3.458 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.462 -1.849 3.460 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.567 -0.705 2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.917 0.679 0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.399 -2.814 2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.555 0.397 -1.051 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.024 -3.124 0.863 1.00 0.00 H new ATOM 0 HH TYR A 27 10.846 -2.353 -1.039 1.00 0.00 H new ATOM 466 N ARG A 28 4.709 1.320 4.158 1.00 0.00 N ATOM 467 CA ARG A 28 3.396 1.599 4.704 1.00 0.00 C ATOM 468 C ARG A 28 2.353 0.975 3.811 1.00 0.00 C ATOM 469 O ARG A 28 2.293 1.298 2.611 1.00 0.00 O ATOM 470 CB ARG A 28 3.121 3.094 4.775 1.00 0.00 C ATOM 471 CG ARG A 28 1.688 3.428 5.168 1.00 0.00 C ATOM 472 CD ARG A 28 1.482 4.922 5.340 1.00 0.00 C ATOM 473 NE ARG A 28 0.294 5.389 4.628 1.00 0.00 N ATOM 474 CZ ARG A 28 -0.158 6.639 4.673 1.00 0.00 C ATOM 475 NH1 ARG A 28 0.468 7.554 5.402 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.243 6.976 3.987 1.00 0.00 N ATOM 0 H ARG A 28 4.941 1.869 3.330 1.00 0.00 H new ATOM 0 HA ARG A 28 3.359 1.188 5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.802 3.547 5.495 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.338 3.542 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.006 3.053 4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.438 2.918 6.098 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.387 5.157 6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.359 5.455 4.973 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.220 4.714 4.062 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.302 7.301 5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.116 8.511 5.432 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.729 6.277 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.591 7.934 4.021 1.00 0.00 H new ATOM 490 N ILE A 29 1.522 0.124 4.414 1.00 0.00 N ATOM 491 CA ILE A 29 0.437 -0.541 3.709 1.00 0.00 C ATOM 492 C ILE A 29 -0.877 -0.320 4.448 1.00 0.00 C ATOM 493 O ILE A 29 -1.002 -0.648 5.626 1.00 0.00 O ATOM 494 CB ILE A 29 0.680 -2.051 3.543 1.00 0.00 C ATOM 495 CG1 ILE A 29 2.090 -2.302 2.987 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.394 -2.645 2.633 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.230 -3.594 2.208 1.00 0.00 C ATOM 0 H ILE A 29 1.586 -0.120 5.402 1.00 0.00 H new ATOM 0 HA ILE A 29 0.389 -0.102 2.712 1.00 0.00 H new ATOM 0 HB ILE A 29 0.615 -2.542 4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.367 -1.469 2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.799 -2.312 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.221 -3.715 2.516 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.377 -2.483 3.076 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.352 -2.162 1.657 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.255 -3.694 1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.987 -4.437 2.855 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.549 -3.581 1.357 1.00 0.00 H new ATOM 509 N ARG A 30 -1.843 0.258 3.752 1.00 0.00 N ATOM 510 CA ARG A 30 -3.138 0.559 4.343 1.00 0.00 C ATOM 511 C ARG A 30 -4.161 -0.556 4.116 1.00 0.00 C ATOM 512 O ARG A 30 -4.049 -1.346 3.178 1.00 0.00 O ATOM 513 CB ARG A 30 -3.656 1.887 3.777 1.00 0.00 C ATOM 514 CG ARG A 30 -3.479 2.027 2.273 1.00 0.00 C ATOM 515 CD ARG A 30 -4.613 2.824 1.652 1.00 0.00 C ATOM 516 NE ARG A 30 -4.181 3.564 0.467 1.00 0.00 N ATOM 517 CZ ARG A 30 -3.943 4.875 0.447 1.00 0.00 C ATOM 518 NH1 ARG A 30 -4.094 5.609 1.544 1.00 0.00 N ATOM 519 NH2 ARG A 30 -3.551 5.455 -0.679 1.00 0.00 N ATOM 0 H ARG A 30 -1.754 0.529 2.773 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.002 0.640 5.421 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.714 1.986 4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.138 2.708 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.529 2.518 2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.435 1.038 1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.424 2.148 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.011 3.521 2.389 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.054 3.043 -0.401 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.395 5.170 2.414 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.909 6.612 1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.433 4.898 -1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.368 6.458 -0.699 1.00 0.00 H new ATOM 668 N ASP A 39 -4.497 1.331 9.024 1.00 0.00 N ATOM 669 CA ASP A 39 -3.215 1.241 8.315 1.00 0.00 C ATOM 670 C ASP A 39 -2.049 0.891 9.238 1.00 0.00 C ATOM 671 O ASP A 39 -1.920 1.427 10.337 1.00 0.00 O ATOM 672 CB ASP A 39 -2.916 2.557 7.588 1.00 0.00 C ATOM 673 CG ASP A 39 -2.788 3.735 8.538 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.805 3.772 9.307 1.00 0.00 O ATOM 675 OD2 ASP A 39 -3.671 4.618 8.512 1.00 0.00 O ATOM 0 HA ASP A 39 -3.315 0.429 7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.992 2.452 7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.711 2.759 6.870 1.00 0.00 H new ATOM 680 N THR A 40 -1.179 0.003 8.766 1.00 0.00 N ATOM 681 CA THR A 40 -0.008 -0.397 9.535 1.00 0.00 C ATOM 682 C THR A 40 1.223 -0.473 8.639 1.00 0.00 C ATOM 683 O THR A 40 1.125 -0.392 7.411 1.00 0.00 O ATOM 684 CB THR A 40 -0.235 -1.742 10.233 1.00 0.00 C ATOM 685 OG1 THR A 40 0.987 -2.440 10.402 1.00 0.00 O ATOM 686 CG2 THR A 40 -1.179 -2.655 9.490 1.00 0.00 C ATOM 0 H THR A 40 -1.263 -0.452 7.857 1.00 0.00 H new ATOM 0 HA THR A 40 0.159 0.361 10.301 1.00 0.00 H new ATOM 0 HB THR A 40 -0.681 -1.487 11.194 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.816 -3.294 10.851 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.293 -3.588 10.042 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.151 -2.171 9.391 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.777 -2.866 8.499 1.00 0.00 H new ATOM 694 N TRP A 41 2.385 -0.613 9.265 1.00 0.00 N ATOM 695 CA TRP A 41 3.642 -0.683 8.544 1.00 0.00 C ATOM 696 C TRP A 41 4.223 -2.095 8.579 1.00 0.00 C ATOM 697 O TRP A 41 4.210 -2.776 9.606 1.00 0.00 O ATOM 698 CB TRP A 41 4.641 0.328 9.125 1.00 0.00 C ATOM 699 CG TRP A 41 4.119 1.735 9.121 1.00 0.00 C ATOM 700 CD1 TRP A 41 3.115 2.238 9.898 1.00 0.00 C ATOM 701 CD2 TRP A 41 4.565 2.818 8.293 1.00 0.00 C ATOM 702 NE1 TRP A 41 2.902 3.562 9.596 1.00 0.00 N ATOM 703 CE2 TRP A 41 3.783 3.943 8.618 1.00 0.00 C ATOM 704 CE3 TRP A 41 5.546 2.943 7.305 1.00 0.00 C ATOM 705 CZ2 TRP A 41 3.954 5.177 7.992 1.00 0.00 C ATOM 706 CZ3 TRP A 41 5.714 4.167 6.683 1.00 0.00 C ATOM 707 CH2 TRP A 41 4.923 5.270 7.030 1.00 0.00 C ATOM 0 H TRP A 41 2.479 -0.680 10.278 1.00 0.00 H new ATOM 0 HA TRP A 41 3.451 -0.430 7.501 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.888 0.041 10.147 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.566 0.288 8.550 1.00 0.00 H new ATOM 0 HD1 TRP A 41 2.568 1.677 10.641 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.202 4.163 10.030 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.162 2.099 7.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.344 6.028 8.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.468 4.274 5.917 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.081 6.213 6.528 1.00 0.00 H new ATOM 718 N GLU A 42 4.757 -2.494 7.441 1.00 0.00 N ATOM 719 CA GLU A 42 5.381 -3.785 7.260 1.00 0.00 C ATOM 720 C GLU A 42 6.692 -3.598 6.510 1.00 0.00 C ATOM 721 O GLU A 42 6.829 -2.645 5.767 1.00 0.00 O ATOM 722 CB GLU A 42 4.467 -4.716 6.465 1.00 0.00 C ATOM 723 CG GLU A 42 3.020 -4.245 6.337 1.00 0.00 C ATOM 724 CD GLU A 42 2.033 -5.384 6.487 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.024 -6.281 5.620 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.271 -5.380 7.476 1.00 0.00 O ATOM 0 H GLU A 42 4.768 -1.916 6.601 1.00 0.00 H new ATOM 0 HA GLU A 42 5.566 -4.232 8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.882 -4.841 5.465 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.473 -5.698 6.938 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.817 -3.489 7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.879 -3.769 5.366 1.00 0.00 H new ATOM 733 N PRO A 43 7.667 -4.499 6.668 1.00 0.00 N ATOM 734 CA PRO A 43 8.940 -4.387 5.972 1.00 0.00 C ATOM 735 C PRO A 43 8.897 -4.959 4.556 1.00 0.00 C ATOM 736 O PRO A 43 7.950 -5.647 4.181 1.00 0.00 O ATOM 737 CB PRO A 43 9.907 -5.184 6.845 1.00 0.00 C ATOM 738 CG PRO A 43 9.063 -6.045 7.744 1.00 0.00 C ATOM 739 CD PRO A 43 7.611 -5.692 7.511 1.00 0.00 C ATOM 0 HA PRO A 43 9.229 -3.344 5.840 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.569 -5.796 6.232 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.541 -4.517 7.430 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.236 -7.100 7.532 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.331 -5.882 8.788 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.077 -6.504 7.018 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.093 -5.494 8.449 1.00 0.00 H new ATOM 747 N PRO A 44 9.960 -4.709 3.766 1.00 0.00 N ATOM 748 CA PRO A 44 10.064 -5.210 2.391 1.00 0.00 C ATOM 749 C PRO A 44 10.221 -6.708 2.335 1.00 0.00 C ATOM 750 O PRO A 44 9.551 -7.403 1.572 1.00 0.00 O ATOM 751 CB PRO A 44 11.331 -4.574 1.845 1.00 0.00 C ATOM 752 CG PRO A 44 12.077 -4.060 3.003 1.00 0.00 C ATOM 753 CD PRO A 44 11.145 -3.953 4.178 1.00 0.00 C ATOM 0 HA PRO A 44 9.162 -4.967 1.829 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.925 -5.304 1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.092 -3.769 1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.908 -4.725 3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 44 12.505 -3.085 2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.591 -4.372 5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.898 -2.914 4.398 1.00 0.00 H new ATOM 761 N GLU A 45 11.144 -7.179 3.140 1.00 0.00 N ATOM 762 CA GLU A 45 11.450 -8.604 3.221 1.00 0.00 C ATOM 763 C GLU A 45 10.184 -9.419 3.495 1.00 0.00 C ATOM 764 O GLU A 45 10.115 -10.604 3.167 1.00 0.00 O ATOM 765 CB GLU A 45 12.500 -8.868 4.302 1.00 0.00 C ATOM 766 CG GLU A 45 13.924 -8.623 3.826 1.00 0.00 C ATOM 767 CD GLU A 45 14.933 -9.541 4.489 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.553 -10.253 5.441 1.00 0.00 O ATOM 769 OE2 GLU A 45 16.105 -9.545 4.056 1.00 0.00 O ATOM 0 H GLU A 45 11.707 -6.595 3.759 1.00 0.00 H new ATOM 0 HA GLU A 45 11.856 -8.918 2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.296 -8.229 5.161 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.410 -9.899 4.643 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.970 -8.761 2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.196 -7.587 4.027 1.00 0.00 H new ATOM 776 N ASN A 46 9.173 -8.764 4.063 1.00 0.00 N ATOM 777 CA ASN A 46 7.900 -9.402 4.343 1.00 0.00 C ATOM 778 C ASN A 46 7.122 -9.539 3.044 1.00 0.00 C ATOM 779 O ASN A 46 6.343 -10.473 2.859 1.00 0.00 O ATOM 780 CB ASN A 46 7.096 -8.565 5.338 1.00 0.00 C ATOM 781 CG ASN A 46 7.323 -8.968 6.780 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.241 -9.727 7.093 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.477 -8.458 7.668 1.00 0.00 N ATOM 0 H ASN A 46 9.218 -7.783 4.338 1.00 0.00 H new ATOM 0 HA ASN A 46 8.076 -10.386 4.778 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.360 -7.515 5.216 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.035 -8.656 5.105 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.573 -8.691 8.656 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.731 -7.833 7.362 1.00 0.00 H new ATOM 790 N LEU A 47 7.356 -8.587 2.142 1.00 0.00 N ATOM 791 CA LEU A 47 6.701 -8.586 0.842 1.00 0.00 C ATOM 792 C LEU A 47 7.455 -9.475 -0.130 1.00 0.00 C ATOM 793 O LEU A 47 7.446 -9.237 -1.338 1.00 0.00 O ATOM 794 CB LEU A 47 6.635 -7.199 0.226 1.00 0.00 C ATOM 795 CG LEU A 47 6.927 -6.015 1.138 1.00 0.00 C ATOM 796 CD1 LEU A 47 7.483 -4.886 0.308 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.684 -5.554 1.875 1.00 0.00 C ATOM 0 H LEU A 47 7.996 -7.807 2.291 1.00 0.00 H new ATOM 0 HA LEU A 47 5.689 -8.952 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.339 -7.166 -0.606 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.638 -7.064 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 47 7.654 -6.326 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.696 -4.032 0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.402 -5.211 -0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.754 -4.597 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.933 -4.708 2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.925 -5.252 1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.300 -6.371 2.486 1.00 0.00 H new ATOM 809 N SER A 48 8.081 -10.514 0.382 1.00 0.00 N ATOM 810 CA SER A 48 8.810 -11.454 -0.464 1.00 0.00 C ATOM 811 C SER A 48 7.837 -12.452 -1.087 1.00 0.00 C ATOM 812 O SER A 48 8.193 -13.593 -1.378 1.00 0.00 O ATOM 813 CB SER A 48 9.870 -12.194 0.355 1.00 0.00 C ATOM 814 OG SER A 48 9.271 -13.059 1.304 1.00 0.00 O ATOM 0 H SER A 48 8.104 -10.734 1.378 1.00 0.00 H new ATOM 0 HA SER A 48 9.309 -10.899 -1.259 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.512 -12.770 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.507 -11.473 0.867 1.00 0.00 H new ATOM 0 HG SER A 48 9.970 -13.521 1.813 1.00 0.00 H new ATOM 820 N GLY A 49 6.602 -11.999 -1.283 1.00 0.00 N ATOM 821 CA GLY A 49 5.571 -12.830 -1.866 1.00 0.00 C ATOM 822 C GLY A 49 4.327 -12.035 -2.234 1.00 0.00 C ATOM 823 O GLY A 49 3.442 -12.547 -2.919 1.00 0.00 O ATOM 0 H GLY A 49 6.297 -11.056 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.963 -13.320 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.301 -13.617 -1.162 1.00 0.00 H new ATOM 827 N CYS A 50 4.257 -10.778 -1.781 1.00 0.00 N ATOM 828 CA CYS A 50 3.123 -9.916 -2.072 1.00 0.00 C ATOM 829 C CYS A 50 2.740 -10.004 -3.538 1.00 0.00 C ATOM 830 O CYS A 50 1.669 -10.505 -3.885 1.00 0.00 O ATOM 831 CB CYS A 50 3.469 -8.471 -1.710 1.00 0.00 C ATOM 832 SG CYS A 50 2.876 -7.953 -0.082 1.00 0.00 S ATOM 0 H CYS A 50 4.980 -10.340 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 50 2.273 -10.247 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.551 -8.348 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.048 -7.808 -2.466 1.00 0.00 H new ATOM 0 HG CYS A 50 3.220 -6.718 0.132 1.00 0.00 H new ATOM 838 N SER A 51 3.615 -9.502 -4.396 1.00 0.00 N ATOM 839 CA SER A 51 3.415 -9.493 -5.840 1.00 0.00 C ATOM 840 C SER A 51 2.397 -8.443 -6.267 1.00 0.00 C ATOM 841 O SER A 51 2.746 -7.496 -6.974 1.00 0.00 O ATOM 842 CB SER A 51 2.996 -10.874 -6.351 1.00 0.00 C ATOM 843 OG SER A 51 3.198 -11.874 -5.367 1.00 0.00 O ATOM 0 H SER A 51 4.498 -9.083 -4.106 1.00 0.00 H new ATOM 0 HA SER A 51 4.374 -9.232 -6.288 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.945 -10.853 -6.640 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.568 -11.121 -7.246 1.00 0.00 H new ATOM 0 HG SER A 51 2.438 -11.883 -4.749 1.00 0.00 H new ATOM 849 N ALA A 52 1.150 -8.580 -5.836 1.00 0.00 N ATOM 850 CA ALA A 52 0.135 -7.603 -6.198 1.00 0.00 C ATOM 851 C ALA A 52 0.458 -6.269 -5.556 1.00 0.00 C ATOM 852 O ALA A 52 0.499 -5.230 -6.214 1.00 0.00 O ATOM 853 CB ALA A 52 -1.245 -8.081 -5.774 1.00 0.00 C ATOM 0 H ALA A 52 0.822 -9.344 -5.246 1.00 0.00 H new ATOM 0 HA ALA A 52 0.131 -7.483 -7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.990 -7.336 -6.054 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.471 -9.025 -6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.264 -8.225 -4.694 1.00 0.00 H new ATOM 859 N VAL A 53 0.682 -6.317 -4.255 1.00 0.00 N ATOM 860 CA VAL A 53 1.004 -5.133 -3.473 1.00 0.00 C ATOM 861 C VAL A 53 2.150 -4.344 -4.126 1.00 0.00 C ATOM 862 O VAL A 53 2.024 -3.134 -4.462 1.00 0.00 O ATOM 863 CB VAL A 53 1.393 -5.574 -2.032 1.00 0.00 C ATOM 864 CG1 VAL A 53 1.459 -4.405 -1.073 1.00 0.00 C ATOM 865 CG2 VAL A 53 0.415 -6.620 -1.510 1.00 0.00 C ATOM 0 H VAL A 53 0.646 -7.178 -3.709 1.00 0.00 H new ATOM 0 HA VAL A 53 0.134 -4.477 -3.432 1.00 0.00 H new ATOM 0 HB VAL A 53 2.391 -6.009 -2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.734 -4.763 -0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.205 -3.691 -1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.485 -3.918 -1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.703 -6.916 -0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.591 -6.201 -1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.432 -7.492 -2.163 1.00 0.00 H new ATOM 875 N LEU A 54 3.243 -5.051 -4.376 1.00 0.00 N ATOM 876 CA LEU A 54 4.378 -4.452 -5.040 1.00 0.00 C ATOM 877 C LEU A 54 3.928 -3.954 -6.396 1.00 0.00 C ATOM 878 O LEU A 54 4.468 -2.998 -6.918 1.00 0.00 O ATOM 879 CB LEU A 54 5.515 -5.460 -5.210 1.00 0.00 C ATOM 880 CG LEU A 54 6.094 -6.043 -3.915 1.00 0.00 C ATOM 881 CD1 LEU A 54 7.345 -6.853 -4.218 1.00 0.00 C ATOM 882 CD2 LEU A 54 6.402 -4.942 -2.890 1.00 0.00 C ATOM 0 H LEU A 54 3.362 -6.033 -4.129 1.00 0.00 H new ATOM 0 HA LEU A 54 4.754 -3.628 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.155 -6.283 -5.827 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.322 -4.978 -5.761 1.00 0.00 H new ATOM 0 HG LEU A 54 5.343 -6.700 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.747 -7.262 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.095 -7.669 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.091 -6.210 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.811 -5.391 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.129 -4.247 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.485 -4.405 -2.646 1.00 0.00 H new ATOM 894 N ALA A 55 2.934 -4.632 -6.957 1.00 0.00 N ATOM 895 CA ALA A 55 2.393 -4.274 -8.257 1.00 0.00 C ATOM 896 C ALA A 55 1.759 -2.882 -8.254 1.00 0.00 C ATOM 897 O ALA A 55 2.050 -2.076 -9.144 1.00 0.00 O ATOM 898 CB ALA A 55 1.382 -5.312 -8.728 1.00 0.00 C ATOM 0 H ALA A 55 2.485 -5.439 -6.525 1.00 0.00 H new ATOM 0 HA ALA A 55 3.230 -4.253 -8.954 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.991 -5.022 -9.703 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.868 -6.284 -8.806 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.563 -5.373 -8.012 1.00 0.00 H new ATOM 904 N GLU A 56 0.901 -2.559 -7.267 1.00 0.00 N ATOM 905 CA GLU A 56 0.305 -1.243 -7.259 1.00 0.00 C ATOM 906 C GLU A 56 1.417 -0.233 -7.127 1.00 0.00 C ATOM 907 O GLU A 56 1.432 0.789 -7.810 1.00 0.00 O ATOM 908 CB GLU A 56 -0.700 -1.089 -6.116 1.00 0.00 C ATOM 909 CG GLU A 56 -0.196 -0.218 -4.977 1.00 0.00 C ATOM 910 CD GLU A 56 -1.304 0.566 -4.293 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.487 0.328 -4.614 1.00 0.00 O ATOM 912 OE2 GLU A 56 -0.986 1.420 -3.441 1.00 0.00 O ATOM 0 H GLU A 56 0.624 -3.174 -6.502 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.246 -1.086 -8.186 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.622 -0.661 -6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.948 -2.076 -5.726 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.305 -0.847 -4.241 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.550 0.478 -5.362 1.00 0.00 H new ATOM 919 N TRP A 57 2.364 -0.533 -6.240 1.00 0.00 N ATOM 920 CA TRP A 57 3.471 0.375 -6.038 1.00 0.00 C ATOM 921 C TRP A 57 4.194 0.637 -7.361 1.00 0.00 C ATOM 922 O TRP A 57 4.235 1.777 -7.796 1.00 0.00 O ATOM 923 CB TRP A 57 4.393 -0.132 -4.926 1.00 0.00 C ATOM 924 CG TRP A 57 4.926 0.980 -4.075 1.00 0.00 C ATOM 925 CD1 TRP A 57 6.205 1.132 -3.633 1.00 0.00 C ATOM 926 CD2 TRP A 57 4.191 2.111 -3.576 1.00 0.00 C ATOM 927 NE1 TRP A 57 6.315 2.283 -2.905 1.00 0.00 N ATOM 928 CE2 TRP A 57 5.096 2.904 -2.856 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.859 2.530 -3.672 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.717 4.095 -2.240 1.00 0.00 C ATOM 931 CZ3 TRP A 57 2.486 3.708 -3.058 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.413 4.480 -2.353 1.00 0.00 C ATOM 0 H TRP A 57 2.382 -1.377 -5.667 1.00 0.00 H new ATOM 0 HA TRP A 57 3.093 1.339 -5.698 1.00 0.00 H new ATOM 0 HB2 TRP A 57 3.847 -0.837 -4.298 1.00 0.00 H new ATOM 0 HB3 TRP A 57 5.226 -0.678 -5.369 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.014 0.444 -3.829 1.00 0.00 H new ATOM 0 HE1 TRP A 57 7.170 2.625 -2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.136 1.942 -4.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.431 4.693 -1.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 1.460 4.039 -3.123 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.091 5.400 -1.888 1.00 0.00 H new ATOM 943 N LYS A 58 4.745 -0.388 -8.027 1.00 0.00 N ATOM 944 CA LYS A 58 5.428 -0.165 -9.307 1.00 0.00 C ATOM 945 C LYS A 58 4.588 0.721 -10.221 1.00 0.00 C ATOM 946 O LYS A 58 5.118 1.592 -10.911 1.00 0.00 O ATOM 947 CB LYS A 58 5.786 -1.469 -10.034 1.00 0.00 C ATOM 948 CG LYS A 58 5.090 -2.696 -9.510 1.00 0.00 C ATOM 949 CD LYS A 58 4.877 -3.721 -10.617 1.00 0.00 C ATOM 950 CE LYS A 58 3.889 -3.220 -11.659 1.00 0.00 C ATOM 951 NZ LYS A 58 2.592 -3.947 -11.588 1.00 0.00 N ATOM 0 H LYS A 58 4.732 -1.357 -7.709 1.00 0.00 H new ATOM 0 HA LYS A 58 6.365 0.338 -9.067 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.546 -1.356 -11.091 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.863 -1.622 -9.966 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.682 -3.139 -8.709 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.129 -2.416 -9.079 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.830 -3.944 -11.096 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.511 -4.653 -10.186 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.716 -2.154 -11.513 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.318 -3.340 -12.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.113 -3.893 -12.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.765 -4.943 -11.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.990 -3.513 -10.859 1.00 0.00 H new ATOM 965 N ARG A 59 3.269 0.523 -10.195 1.00 0.00 N ATOM 966 CA ARG A 59 2.371 1.341 -11.008 1.00 0.00 C ATOM 967 C ARG A 59 2.514 2.810 -10.606 1.00 0.00 C ATOM 968 O ARG A 59 2.546 3.704 -11.451 1.00 0.00 O ATOM 969 CB ARG A 59 0.926 0.867 -10.843 1.00 0.00 C ATOM 970 CG ARG A 59 0.655 -0.481 -11.493 1.00 0.00 C ATOM 971 CD ARG A 59 -0.716 -0.523 -12.146 1.00 0.00 C ATOM 972 NE ARG A 59 -0.963 -1.797 -12.813 1.00 0.00 N ATOM 973 CZ ARG A 59 -0.525 -2.094 -14.032 1.00 0.00 C ATOM 974 NH1 ARG A 59 0.181 -1.210 -14.728 1.00 0.00 N ATOM 975 NH2 ARG A 59 -0.791 -3.279 -14.558 1.00 0.00 N ATOM 0 H ARG A 59 2.805 -0.187 -9.628 1.00 0.00 H new ATOM 0 HA ARG A 59 2.640 1.238 -12.059 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.691 0.804 -9.780 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.256 1.611 -11.274 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.421 -0.685 -12.241 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.725 -1.268 -10.742 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.483 -0.354 -11.390 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.798 0.288 -12.870 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.505 -2.502 -12.313 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.391 -0.296 -14.327 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.514 -1.446 -15.663 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.331 -3.963 -14.028 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.456 -3.509 -15.494 1.00 0.00 H new ATOM 989 N ARG A 60 2.643 3.028 -9.301 1.00 0.00 N ATOM 990 CA ARG A 60 2.829 4.361 -8.728 1.00 0.00 C ATOM 991 C ARG A 60 4.313 4.752 -8.816 1.00 0.00 C ATOM 992 O ARG A 60 4.676 5.899 -9.078 1.00 0.00 O ATOM 993 CB ARG A 60 2.356 4.327 -7.265 1.00 0.00 C ATOM 994 CG ARG A 60 0.841 4.406 -7.097 1.00 0.00 C ATOM 995 CD ARG A 60 0.213 5.436 -8.022 1.00 0.00 C ATOM 996 NE ARG A 60 -1.128 5.819 -7.582 1.00 0.00 N ATOM 997 CZ ARG A 60 -1.372 6.764 -6.675 1.00 0.00 C ATOM 998 NH1 ARG A 60 -0.373 7.431 -6.109 1.00 0.00 N ATOM 999 NH2 ARG A 60 -2.624 7.041 -6.334 1.00 0.00 N ATOM 0 H ARG A 60 2.622 2.282 -8.606 1.00 0.00 H new ATOM 0 HA ARG A 60 2.249 5.103 -9.277 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.715 3.409 -6.800 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.814 5.157 -6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.404 3.428 -7.296 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.605 4.657 -6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.848 6.321 -8.064 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.162 5.032 -9.033 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.925 5.333 -7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.591 7.222 -6.368 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.570 8.153 -5.416 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.395 6.531 -6.766 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.816 7.764 -5.640 1.00 0.00 H new