USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 106 GLN : amide:sc= -0.014 K(o=0.7,f=-1.1) USER MOD Set 1.2: B 110 TYR OH : rot -84:sc= 0.709 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.317 K(o=0.32,f=-2.5!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.774 F(o=-1.8,f=-0.77) USER MOD Single : A 24 GLN : amide:sc= -0.494 X(o=-0.49,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.042) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 107 ASN : amide:sc= -0.784 K(o=-0.78,f=-2.3) USER MOD Single : B 111 LYS NZ :NH3+ 164:sc= -0.0666 (180deg=-0.328) USER MOD Single : B 112 LYS NZ :NH3+ 167:sc= 1.26 (180deg=0.961) USER MOD Single : B 115 GLN : amide:sc= -0.167 K(o=-0.17,f=-3.8!) USER MOD Single : B 123 LYS NZ :NH3+ -122:sc= 1.25 (180deg=-1.05) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.034 6.789 4.998 1.00 0.00 N ATOM 247 CA LEU A 16 14.230 6.790 3.783 1.00 0.00 C ATOM 248 C LEU A 16 13.182 5.682 3.816 1.00 0.00 C ATOM 249 O LEU A 16 12.014 5.905 3.489 1.00 0.00 O ATOM 250 CB LEU A 16 15.142 6.628 2.570 1.00 0.00 C ATOM 251 CG LEU A 16 14.501 6.900 1.212 1.00 0.00 C ATOM 252 CD1 LEU A 16 13.690 8.183 1.258 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.580 6.979 0.151 1.00 0.00 C ATOM 0 HA LEU A 16 13.702 7.741 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.994 7.298 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.534 5.611 2.568 1.00 0.00 H new ATOM 0 HG LEU A 16 13.822 6.084 0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.239 8.364 0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.905 8.091 2.009 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.343 9.017 1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.123 7.173 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.271 7.786 0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.123 6.035 0.114 1.00 0.00 H new ATOM 265 N VAL A 17 13.603 4.489 4.215 1.00 0.00 N ATOM 266 CA VAL A 17 12.683 3.360 4.340 1.00 0.00 C ATOM 267 C VAL A 17 11.645 3.660 5.408 1.00 0.00 C ATOM 268 O VAL A 17 10.480 3.288 5.281 1.00 0.00 O ATOM 269 CB VAL A 17 13.421 2.041 4.679 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.749 2.002 3.965 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.610 1.852 6.179 1.00 0.00 C ATOM 0 H VAL A 17 14.571 4.276 4.457 1.00 0.00 H new ATOM 0 HA VAL A 17 12.195 3.223 3.375 1.00 0.00 H new ATOM 0 HB VAL A 17 12.799 1.215 4.335 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.265 1.073 4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.585 2.057 2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.358 2.848 4.283 1.00 0.00 H new ATOM 0 HG21 VAL A 17 14.132 0.913 6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 17 14.197 2.679 6.579 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.636 1.828 6.668 1.00 0.00 H new ATOM 281 N THR A 18 12.080 4.363 6.447 1.00 0.00 N ATOM 282 CA THR A 18 11.197 4.777 7.515 1.00 0.00 C ATOM 283 C THR A 18 10.091 5.661 6.956 1.00 0.00 C ATOM 284 O THR A 18 8.922 5.479 7.281 1.00 0.00 O ATOM 285 CB THR A 18 11.994 5.503 8.630 1.00 0.00 C ATOM 286 OG1 THR A 18 11.932 4.753 9.852 1.00 0.00 O ATOM 287 CG2 THR A 18 11.485 6.917 8.868 1.00 0.00 C ATOM 0 H THR A 18 13.049 4.657 6.567 1.00 0.00 H new ATOM 0 HA THR A 18 10.737 3.896 7.962 1.00 0.00 H new ATOM 0 HB THR A 18 13.029 5.574 8.295 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.440 5.220 10.548 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.072 7.387 9.657 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.580 7.497 7.950 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.438 6.881 9.168 1.00 0.00 H new ATOM 295 N GLU A 19 10.471 6.585 6.081 1.00 0.00 N ATOM 296 CA GLU A 19 9.522 7.468 5.430 1.00 0.00 C ATOM 297 C GLU A 19 8.503 6.656 4.654 1.00 0.00 C ATOM 298 O GLU A 19 7.303 6.901 4.743 1.00 0.00 O ATOM 299 CB GLU A 19 10.269 8.417 4.501 1.00 0.00 C ATOM 300 CG GLU A 19 11.257 9.304 5.243 1.00 0.00 C ATOM 301 CD GLU A 19 10.576 10.372 6.070 1.00 0.00 C ATOM 302 OE1 GLU A 19 10.694 10.335 7.312 1.00 0.00 O ATOM 303 OE2 GLU A 19 9.916 11.256 5.479 1.00 0.00 O ATOM 0 H GLU A 19 11.441 6.739 5.807 1.00 0.00 H new ATOM 0 HA GLU A 19 8.993 8.052 6.183 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.802 7.837 3.747 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.550 9.043 3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.876 8.686 5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.925 9.778 4.524 1.00 0.00 H new ATOM 310 N ASN A 20 9.002 5.660 3.930 1.00 0.00 N ATOM 311 CA ASN A 20 8.161 4.771 3.137 1.00 0.00 C ATOM 312 C ASN A 20 7.132 4.055 4.004 1.00 0.00 C ATOM 313 O ASN A 20 5.953 4.002 3.658 1.00 0.00 O ATOM 314 CB ASN A 20 9.018 3.737 2.404 1.00 0.00 C ATOM 315 CG ASN A 20 9.531 4.221 1.065 1.00 0.00 C ATOM 316 OD1 ASN A 20 9.665 3.441 0.125 1.00 0.00 O ATOM 317 ND2 ASN A 20 9.849 5.501 0.974 1.00 0.00 N ATOM 0 H ASN A 20 9.998 5.447 3.876 1.00 0.00 H new ATOM 0 HA ASN A 20 7.631 5.386 2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 20 9.866 3.467 3.033 1.00 0.00 H new ATOM 0 HB3 ASN A 20 8.431 2.831 2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.221 5.873 0.100 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.723 6.116 1.778 1.00 0.00 H new ATOM 324 N GLU A 21 7.581 3.499 5.123 1.00 0.00 N ATOM 325 CA GLU A 21 6.703 2.758 6.017 1.00 0.00 C ATOM 326 C GLU A 21 5.568 3.625 6.551 1.00 0.00 C ATOM 327 O GLU A 21 4.421 3.175 6.623 1.00 0.00 O ATOM 328 CB GLU A 21 7.522 2.206 7.168 1.00 0.00 C ATOM 329 CG GLU A 21 8.655 1.334 6.685 1.00 0.00 C ATOM 330 CD GLU A 21 8.188 -0.023 6.211 1.00 0.00 C ATOM 331 OE1 GLU A 21 7.989 -0.921 7.057 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.029 -0.206 4.990 1.00 0.00 O ATOM 0 H GLU A 21 8.552 3.548 5.433 1.00 0.00 H new ATOM 0 HA GLU A 21 6.248 1.944 5.452 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.924 3.031 7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.876 1.629 7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.175 1.839 5.871 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.377 1.204 7.492 1.00 0.00 H new ATOM 339 N GLN A 22 5.890 4.865 6.909 1.00 0.00 N ATOM 340 CA GLN A 22 4.914 5.774 7.504 1.00 0.00 C ATOM 341 C GLN A 22 3.713 5.965 6.592 1.00 0.00 C ATOM 342 O GLN A 22 2.592 5.563 6.908 1.00 0.00 O ATOM 343 CB GLN A 22 5.517 7.161 7.752 1.00 0.00 C ATOM 344 CG GLN A 22 6.892 7.167 8.402 1.00 0.00 C ATOM 345 CD GLN A 22 7.399 8.576 8.640 1.00 0.00 C ATOM 346 OE1 GLN A 22 8.698 8.759 8.532 1.00 0.00 O flip ATOM 347 NE2 GLN A 22 6.622 9.497 8.889 1.00 0.00 N flip ATOM 0 H GLN A 22 6.822 5.264 6.797 1.00 0.00 H new ATOM 0 HA GLN A 22 4.611 5.319 8.447 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.582 7.686 6.799 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.833 7.729 8.383 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.847 6.632 9.351 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.596 6.630 7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.621 9.314 8.965 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.978 10.444 9.020 1.00 0.00 H new ATOM 356 N LEU A 23 3.971 6.562 5.441 1.00 0.00 N ATOM 357 CA LEU A 23 2.909 7.105 4.619 1.00 0.00 C ATOM 358 C LEU A 23 2.200 6.041 3.782 1.00 0.00 C ATOM 359 O LEU A 23 1.054 6.238 3.390 1.00 0.00 O ATOM 360 CB LEU A 23 3.441 8.265 3.762 1.00 0.00 C ATOM 361 CG LEU A 23 4.153 7.917 2.456 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.714 9.178 1.831 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.265 6.905 2.652 1.00 0.00 C ATOM 0 H LEU A 23 4.908 6.682 5.056 1.00 0.00 H new ATOM 0 HA LEU A 23 2.144 7.499 5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.601 8.917 3.522 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.130 8.846 4.375 1.00 0.00 H new ATOM 0 HG LEU A 23 3.415 7.463 1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.222 8.928 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.901 9.875 1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.423 9.640 2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.738 6.693 1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.007 7.309 3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.851 5.984 3.063 1.00 0.00 H new ATOM 375 N GLN A 24 2.847 4.902 3.536 1.00 0.00 N ATOM 376 CA GLN A 24 2.185 3.820 2.808 1.00 0.00 C ATOM 377 C GLN A 24 1.053 3.256 3.657 1.00 0.00 C ATOM 378 O GLN A 24 0.042 2.775 3.140 1.00 0.00 O ATOM 379 CB GLN A 24 3.167 2.705 2.424 1.00 0.00 C ATOM 380 CG GLN A 24 3.702 1.908 3.604 1.00 0.00 C ATOM 381 CD GLN A 24 4.584 0.753 3.173 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.107 -0.359 2.958 1.00 0.00 O ATOM 383 NE2 GLN A 24 5.872 1.012 3.037 1.00 0.00 N ATOM 0 H GLN A 24 3.806 4.706 3.822 1.00 0.00 H new ATOM 0 HA GLN A 24 1.783 4.231 1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.671 2.022 1.734 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.007 3.146 1.887 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.270 2.570 4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.866 1.524 4.188 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.226 1.950 3.226 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.512 0.274 2.743 1.00 0.00 H new ATOM 392 N ARG A 25 1.231 3.350 4.967 1.00 0.00 N ATOM 393 CA ARG A 25 0.230 2.941 5.921 1.00 0.00 C ATOM 394 C ARG A 25 -0.895 3.966 5.959 1.00 0.00 C ATOM 395 O ARG A 25 -2.072 3.616 5.995 1.00 0.00 O ATOM 396 CB ARG A 25 0.894 2.816 7.292 1.00 0.00 C ATOM 397 CG ARG A 25 0.007 3.236 8.440 1.00 0.00 C ATOM 398 CD ARG A 25 0.826 3.759 9.608 1.00 0.00 C ATOM 399 NE ARG A 25 1.898 2.840 9.991 1.00 0.00 N ATOM 400 CZ ARG A 25 3.024 3.223 10.594 1.00 0.00 C ATOM 401 NH1 ARG A 25 3.238 4.508 10.854 1.00 0.00 N ATOM 402 NH2 ARG A 25 3.940 2.322 10.922 1.00 0.00 N ATOM 0 H ARG A 25 2.083 3.716 5.393 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.198 1.980 5.635 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.202 1.781 7.443 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.799 3.423 7.304 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.685 4.008 8.104 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.595 2.388 8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.256 4.725 9.343 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.170 3.925 10.463 1.00 0.00 H new ATOM 0 HE ARG A 25 1.777 1.848 9.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.540 5.204 10.592 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.100 4.798 11.315 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.783 1.336 10.713 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.801 2.615 11.383 1.00 0.00 H new ATOM 416 N LEU A 26 -0.514 5.236 5.944 1.00 0.00 N ATOM 417 CA LEU A 26 -1.472 6.332 5.975 1.00 0.00 C ATOM 418 C LEU A 26 -2.381 6.275 4.756 1.00 0.00 C ATOM 419 O LEU A 26 -3.569 6.590 4.832 1.00 0.00 O ATOM 420 CB LEU A 26 -0.720 7.662 6.034 1.00 0.00 C ATOM 421 CG LEU A 26 0.218 7.797 7.240 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.048 9.062 7.148 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.575 7.779 8.537 1.00 0.00 C ATOM 0 H LEU A 26 0.461 5.534 5.910 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.098 6.242 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.138 7.779 5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.444 8.476 6.058 1.00 0.00 H new ATOM 0 HG LEU A 26 0.897 6.945 7.233 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.703 9.131 8.016 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.650 9.037 6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.388 9.929 7.122 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.107 7.876 9.382 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.281 8.610 8.543 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.120 6.839 8.617 1.00 0.00 H new ATOM 435 N ILE A 27 -1.809 5.851 3.637 1.00 0.00 N ATOM 436 CA ILE A 27 -2.571 5.620 2.422 1.00 0.00 C ATOM 437 C ILE A 27 -3.617 4.538 2.644 1.00 0.00 C ATOM 438 O ILE A 27 -4.806 4.761 2.424 1.00 0.00 O ATOM 439 CB ILE A 27 -1.660 5.180 1.263 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.654 6.268 0.927 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.478 4.825 0.031 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.351 5.828 -0.103 1.00 0.00 C ATOM 0 H ILE A 27 -0.811 5.659 3.548 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.054 6.563 2.164 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.118 4.290 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.184 7.147 0.560 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.131 6.567 1.835 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.810 4.517 -0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.159 4.008 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.052 5.695 -0.287 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.045 6.644 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.903 4.966 0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.166 5.555 -1.023 1.00 0.00 H new ATOM 454 N THR A 28 -3.157 3.371 3.092 1.00 0.00 N ATOM 455 CA THR A 28 -4.019 2.201 3.230 1.00 0.00 C ATOM 456 C THR A 28 -5.243 2.493 4.104 1.00 0.00 C ATOM 457 O THR A 28 -6.322 1.967 3.846 1.00 0.00 O ATOM 458 CB THR A 28 -3.250 0.972 3.786 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.834 -0.231 3.273 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.283 0.913 5.309 1.00 0.00 C ATOM 0 H THR A 28 -2.188 3.212 3.366 1.00 0.00 H new ATOM 0 HA THR A 28 -4.365 1.959 2.225 1.00 0.00 H new ATOM 0 HB THR A 28 -2.212 1.070 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.347 -1.006 3.623 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.732 0.037 5.651 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.824 1.813 5.718 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.317 0.847 5.648 1.00 0.00 H new ATOM 468 N GLN A 29 -5.078 3.346 5.118 1.00 0.00 N ATOM 469 CA GLN A 29 -6.176 3.693 6.018 1.00 0.00 C ATOM 470 C GLN A 29 -7.300 4.346 5.243 1.00 0.00 C ATOM 471 O GLN A 29 -8.464 3.958 5.344 1.00 0.00 O ATOM 472 CB GLN A 29 -5.701 4.666 7.092 1.00 0.00 C ATOM 473 CG GLN A 29 -4.458 4.212 7.820 1.00 0.00 C ATOM 474 CD GLN A 29 -4.665 2.930 8.600 1.00 0.00 C ATOM 475 OE1 GLN A 29 -5.761 2.650 9.092 1.00 0.00 O ATOM 476 NE2 GLN A 29 -3.618 2.132 8.704 1.00 0.00 N ATOM 0 H GLN A 29 -4.195 3.808 5.335 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.529 2.774 6.486 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.507 5.635 6.631 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.502 4.812 7.817 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.654 4.066 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.136 4.998 8.503 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.729 2.400 8.283 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.699 1.248 9.206 1.00 0.00 H new ATOM 485 N LYS A 30 -6.931 5.350 4.478 1.00 0.00 N ATOM 486 CA LYS A 30 -7.888 6.091 3.678 1.00 0.00 C ATOM 487 C LYS A 30 -8.428 5.208 2.557 1.00 0.00 C ATOM 488 O LYS A 30 -9.637 5.126 2.359 1.00 0.00 O ATOM 489 CB LYS A 30 -7.241 7.354 3.095 1.00 0.00 C ATOM 490 CG LYS A 30 -6.319 8.084 4.065 1.00 0.00 C ATOM 491 CD LYS A 30 -6.972 8.311 5.422 1.00 0.00 C ATOM 492 CE LYS A 30 -6.020 8.997 6.389 1.00 0.00 C ATOM 493 NZ LYS A 30 -5.737 10.403 5.994 1.00 0.00 N ATOM 0 H LYS A 30 -5.968 5.676 4.391 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.716 6.394 4.319 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.673 7.081 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.027 8.037 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.404 7.507 4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.032 9.044 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.868 8.919 5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.290 7.355 5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.449 8.982 7.391 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.085 8.438 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.167 10.863 6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.213 10.412 5.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.633 10.918 5.877 1.00 0.00 H new ATOM 507 N GLU A 31 -7.519 4.538 1.851 1.00 0.00 N ATOM 508 CA GLU A 31 -7.870 3.655 0.737 1.00 0.00 C ATOM 509 C GLU A 31 -8.980 2.671 1.085 1.00 0.00 C ATOM 510 O GLU A 31 -9.972 2.593 0.373 1.00 0.00 O ATOM 511 CB GLU A 31 -6.640 2.885 0.266 1.00 0.00 C ATOM 512 CG GLU A 31 -5.711 3.709 -0.599 1.00 0.00 C ATOM 513 CD GLU A 31 -6.239 3.900 -2.005 1.00 0.00 C ATOM 514 OE1 GLU A 31 -7.293 4.549 -2.177 1.00 0.00 O ATOM 515 OE2 GLU A 31 -5.589 3.401 -2.949 1.00 0.00 O ATOM 0 H GLU A 31 -6.517 4.591 2.034 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.242 4.297 -0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.091 2.525 1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.962 2.007 -0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.560 4.684 -0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.736 3.223 -0.644 1.00 0.00 H new ATOM 522 N GLU A 32 -8.818 1.922 2.172 1.00 0.00 N ATOM 523 CA GLU A 32 -9.801 0.902 2.534 1.00 0.00 C ATOM 524 C GLU A 32 -11.177 1.515 2.782 1.00 0.00 C ATOM 525 O GLU A 32 -12.202 0.921 2.436 1.00 0.00 O ATOM 526 CB GLU A 32 -9.346 0.095 3.758 1.00 0.00 C ATOM 527 CG GLU A 32 -8.876 0.943 4.927 1.00 0.00 C ATOM 528 CD GLU A 32 -8.592 0.126 6.167 1.00 0.00 C ATOM 529 OE1 GLU A 32 -7.729 -0.778 6.110 1.00 0.00 O ATOM 530 OE2 GLU A 32 -9.227 0.387 7.210 1.00 0.00 O ATOM 0 H GLU A 32 -8.027 1.999 2.811 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.881 0.220 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.171 -0.535 4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.537 -0.571 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.974 1.483 4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.635 1.691 5.156 1.00 0.00 H new ATOM 537 N LYS A 33 -11.200 2.711 3.348 1.00 0.00 N ATOM 538 CA LYS A 33 -12.458 3.373 3.652 1.00 0.00 C ATOM 539 C LYS A 33 -13.038 4.008 2.389 1.00 0.00 C ATOM 540 O LYS A 33 -14.239 3.907 2.125 1.00 0.00 O ATOM 541 CB LYS A 33 -12.252 4.422 4.743 1.00 0.00 C ATOM 542 CG LYS A 33 -13.538 4.835 5.441 1.00 0.00 C ATOM 543 CD LYS A 33 -13.287 5.886 6.512 1.00 0.00 C ATOM 544 CE LYS A 33 -12.376 5.362 7.612 1.00 0.00 C ATOM 545 NZ LYS A 33 -12.130 6.387 8.659 1.00 0.00 N ATOM 0 H LYS A 33 -10.367 3.241 3.605 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.168 2.633 4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.555 4.031 5.485 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.787 5.305 4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.241 5.226 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -14.004 3.959 5.893 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.838 6.769 6.057 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -14.237 6.199 6.945 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -12.825 4.479 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.426 5.049 7.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.505 5.993 9.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.678 7.220 8.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -13.034 6.667 9.090 1.00 0.00 H new ATOM 559 N ILE A 34 -12.175 4.642 1.601 1.00 0.00 N ATOM 560 CA ILE A 34 -12.574 5.219 0.322 1.00 0.00 C ATOM 561 C ILE A 34 -13.030 4.118 -0.634 1.00 0.00 C ATOM 562 O ILE A 34 -13.891 4.336 -1.479 1.00 0.00 O ATOM 563 CB ILE A 34 -11.419 6.019 -0.328 1.00 0.00 C ATOM 564 CG1 ILE A 34 -11.122 7.273 0.484 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.760 6.399 -1.761 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.714 7.798 0.287 1.00 0.00 C ATOM 0 H ILE A 34 -11.189 4.770 1.828 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.399 5.905 0.515 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.533 5.384 -0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.834 8.052 0.210 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.277 7.058 1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.933 6.960 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.932 5.495 -2.346 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.660 7.014 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.571 8.692 0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.996 7.035 0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.561 8.045 -0.764 1.00 0.00 H new ATOM 578 N ARG A 35 -12.447 2.933 -0.481 1.00 0.00 N ATOM 579 CA ARG A 35 -12.774 1.783 -1.296 1.00 0.00 C ATOM 580 C ARG A 35 -14.259 1.470 -1.207 1.00 0.00 C ATOM 581 O ARG A 35 -14.900 1.140 -2.203 1.00 0.00 O ATOM 582 CB ARG A 35 -11.959 0.598 -0.801 1.00 0.00 C ATOM 583 CG ARG A 35 -11.395 -0.263 -1.909 1.00 0.00 C ATOM 584 CD ARG A 35 -12.473 -1.065 -2.618 1.00 0.00 C ATOM 585 NE ARG A 35 -11.938 -1.810 -3.755 1.00 0.00 N ATOM 586 CZ ARG A 35 -12.485 -2.919 -4.250 1.00 0.00 C ATOM 587 NH1 ARG A 35 -13.576 -3.434 -3.698 1.00 0.00 N ATOM 588 NH2 ARG A 35 -11.934 -3.513 -5.299 1.00 0.00 N ATOM 0 H ARG A 35 -11.729 2.749 0.220 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.537 1.992 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.138 0.966 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.587 -0.019 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.880 0.370 -2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.651 -0.944 -1.495 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.932 -1.758 -1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.259 -0.393 -2.962 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.090 -1.458 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.001 -2.980 -2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.990 -4.284 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.094 -3.121 -5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.350 -4.362 -5.681 1.00 0.00 H new ATOM 602 N VAL A 36 -14.797 1.587 -0.008 1.00 0.00 N ATOM 603 CA VAL A 36 -16.217 1.379 0.206 1.00 0.00 C ATOM 604 C VAL A 36 -17.013 2.499 -0.452 1.00 0.00 C ATOM 605 O VAL A 36 -18.056 2.266 -1.066 1.00 0.00 O ATOM 606 CB VAL A 36 -16.548 1.318 1.701 1.00 0.00 C ATOM 607 CG1 VAL A 36 -17.986 0.874 1.909 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.568 0.396 2.412 1.00 0.00 C ATOM 0 H VAL A 36 -14.272 1.825 0.834 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.490 0.425 -0.245 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.448 2.314 2.132 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.204 0.836 2.976 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.659 1.582 1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.128 -0.115 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.810 0.358 3.474 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -15.638 -0.606 1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.554 0.775 2.284 1.00 0.00 H new ATOM 1223 N VAL B 103 13.332 3.967 -3.150 1.00 0.00 N ATOM 1224 CA VAL B 103 12.718 4.252 -1.857 1.00 0.00 C ATOM 1225 C VAL B 103 12.281 5.719 -1.780 1.00 0.00 C ATOM 1226 O VAL B 103 11.159 6.019 -1.374 1.00 0.00 O ATOM 1227 CB VAL B 103 13.672 3.924 -0.685 1.00 0.00 C ATOM 1228 CG1 VAL B 103 12.923 3.858 0.632 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.396 2.614 -0.922 1.00 0.00 C ATOM 0 HA VAL B 103 11.841 3.611 -1.766 1.00 0.00 H new ATOM 0 HB VAL B 103 14.405 4.729 -0.632 1.00 0.00 H new ATOM 0 HG11 VAL B 103 13.621 3.626 1.436 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.449 4.819 0.829 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.160 3.081 0.578 1.00 0.00 H new ATOM 0 HG21 VAL B 103 15.060 2.408 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL B 103 13.668 1.808 -1.015 1.00 0.00 H new ATOM 0 HG23 VAL B 103 14.981 2.682 -1.839 1.00 0.00 H new ATOM 1239 N GLU B 104 13.158 6.632 -2.188 1.00 0.00 N ATOM 1240 CA GLU B 104 12.829 8.060 -2.170 1.00 0.00 C ATOM 1241 C GLU B 104 11.711 8.415 -3.146 1.00 0.00 C ATOM 1242 O GLU B 104 10.863 9.250 -2.828 1.00 0.00 O ATOM 1243 CB GLU B 104 14.064 8.928 -2.422 1.00 0.00 C ATOM 1244 CG GLU B 104 15.025 8.349 -3.432 1.00 0.00 C ATOM 1245 CD GLU B 104 16.151 9.297 -3.767 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.195 9.253 -3.085 1.00 0.00 O ATOM 1247 OE2 GLU B 104 16.001 10.096 -4.714 1.00 0.00 O ATOM 0 H GLU B 104 14.093 6.415 -2.532 1.00 0.00 H new ATOM 0 HA GLU B 104 12.462 8.275 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.741 9.911 -2.765 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.590 9.076 -1.479 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.440 7.420 -3.042 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.482 8.098 -4.343 1.00 0.00 H new ATOM 1254 N VAL B 105 11.684 7.800 -4.326 1.00 0.00 N ATOM 1255 CA VAL B 105 10.558 8.016 -5.232 1.00 0.00 C ATOM 1256 C VAL B 105 9.274 7.493 -4.602 1.00 0.00 C ATOM 1257 O VAL B 105 8.251 8.160 -4.652 1.00 0.00 O ATOM 1258 CB VAL B 105 10.771 7.416 -6.653 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.695 6.221 -6.626 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.452 7.024 -7.298 1.00 0.00 C ATOM 0 H VAL B 105 12.405 7.166 -4.671 1.00 0.00 H new ATOM 0 HA VAL B 105 10.479 9.093 -5.381 1.00 0.00 H new ATOM 0 HB VAL B 105 11.236 8.200 -7.251 1.00 0.00 H new ATOM 0 HG11 VAL B 105 11.817 5.832 -7.637 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.666 6.521 -6.233 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.269 5.446 -5.989 1.00 0.00 H new ATOM 0 HG21 VAL B 105 9.640 6.609 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL B 105 8.953 6.277 -6.681 1.00 0.00 H new ATOM 0 HG23 VAL B 105 8.815 7.904 -7.388 1.00 0.00 H new ATOM 1270 N GLN B 106 9.341 6.329 -3.964 1.00 0.00 N ATOM 1271 CA GLN B 106 8.186 5.784 -3.257 1.00 0.00 C ATOM 1272 C GLN B 106 7.720 6.744 -2.163 1.00 0.00 C ATOM 1273 O GLN B 106 6.521 6.921 -1.957 1.00 0.00 O ATOM 1274 CB GLN B 106 8.515 4.414 -2.661 1.00 0.00 C ATOM 1275 CG GLN B 106 8.638 3.313 -3.700 1.00 0.00 C ATOM 1276 CD GLN B 106 7.346 3.060 -4.449 1.00 0.00 C ATOM 1277 OE1 GLN B 106 6.532 2.236 -4.040 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.151 3.765 -5.551 1.00 0.00 N ATOM 0 H GLN B 106 10.178 5.747 -3.921 1.00 0.00 H new ATOM 0 HA GLN B 106 7.375 5.661 -3.975 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.450 4.484 -2.105 1.00 0.00 H new ATOM 0 HB3 GLN B 106 7.739 4.142 -1.946 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.419 3.579 -4.413 1.00 0.00 H new ATOM 0 HG3 GLN B 106 8.954 2.392 -3.210 1.00 0.00 H new ATOM 0 HE21 GLN B 106 7.853 4.439 -5.856 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.299 3.634 -6.096 1.00 0.00 H new ATOM 1287 N ASN B 107 8.677 7.381 -1.493 1.00 0.00 N ATOM 1288 CA ASN B 107 8.378 8.364 -0.448 1.00 0.00 C ATOM 1289 C ASN B 107 7.585 9.543 -1.022 1.00 0.00 C ATOM 1290 O ASN B 107 6.728 10.120 -0.357 1.00 0.00 O ATOM 1291 CB ASN B 107 9.679 8.867 0.183 1.00 0.00 C ATOM 1292 CG ASN B 107 9.440 9.788 1.365 1.00 0.00 C ATOM 1293 OD1 ASN B 107 8.434 9.678 2.064 1.00 0.00 O ATOM 1294 ND2 ASN B 107 10.369 10.697 1.602 1.00 0.00 N ATOM 0 H ASN B 107 9.673 7.234 -1.655 1.00 0.00 H new ATOM 0 HA ASN B 107 7.771 7.880 0.317 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.274 8.013 0.508 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.263 9.395 -0.571 1.00 0.00 H new ATOM 0 HD21 ASN B 107 10.266 11.339 2.388 1.00 0.00 H new ATOM 0 HD22 ASN B 107 11.190 10.757 0.999 1.00 0.00 H new ATOM 1301 N ARG B 108 7.872 9.892 -2.267 1.00 0.00 N ATOM 1302 CA ARG B 108 7.185 10.985 -2.938 1.00 0.00 C ATOM 1303 C ARG B 108 5.864 10.516 -3.536 1.00 0.00 C ATOM 1304 O ARG B 108 4.827 11.160 -3.372 1.00 0.00 O ATOM 1305 CB ARG B 108 8.074 11.552 -4.037 1.00 0.00 C ATOM 1306 CG ARG B 108 9.328 12.221 -3.510 1.00 0.00 C ATOM 1307 CD ARG B 108 10.224 12.692 -4.638 1.00 0.00 C ATOM 1308 NE ARG B 108 11.459 13.280 -4.131 1.00 0.00 N ATOM 1309 CZ ARG B 108 12.659 13.067 -4.667 1.00 0.00 C ATOM 1310 NH1 ARG B 108 12.789 12.287 -5.735 1.00 0.00 N ATOM 1311 NH2 ARG B 108 13.733 13.634 -4.135 1.00 0.00 N ATOM 0 H ARG B 108 8.581 9.430 -2.836 1.00 0.00 H new ATOM 0 HA ARG B 108 6.972 11.760 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.358 10.748 -4.716 1.00 0.00 H new ATOM 0 HB3 ARG B 108 7.503 12.275 -4.620 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.053 13.070 -2.884 1.00 0.00 H new ATOM 0 HG3 ARG B 108 9.875 11.523 -2.877 1.00 0.00 H new ATOM 0 HD2 ARG B 108 10.461 11.852 -5.290 1.00 0.00 H new ATOM 0 HD3 ARG B 108 9.692 13.426 -5.244 1.00 0.00 H new ATOM 0 HE ARG B 108 11.400 13.891 -3.317 1.00 0.00 H new ATOM 0 HH11 ARG B 108 11.967 11.848 -6.149 1.00 0.00 H new ATOM 0 HH12 ARG B 108 13.711 12.128 -6.141 1.00 0.00 H new ATOM 0 HH21 ARG B 108 13.640 14.233 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG B 108 14.652 13.471 -4.546 1.00 0.00 H new ATOM 1325 N VAL B 109 5.930 9.395 -4.238 1.00 0.00 N ATOM 1326 CA VAL B 109 4.768 8.785 -4.873 1.00 0.00 C ATOM 1327 C VAL B 109 3.664 8.522 -3.861 1.00 0.00 C ATOM 1328 O VAL B 109 2.527 8.941 -4.051 1.00 0.00 O ATOM 1329 CB VAL B 109 5.158 7.463 -5.570 1.00 0.00 C ATOM 1330 CG1 VAL B 109 3.938 6.729 -6.113 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.149 7.741 -6.686 1.00 0.00 C ATOM 0 H VAL B 109 6.797 8.878 -4.385 1.00 0.00 H new ATOM 0 HA VAL B 109 4.396 9.487 -5.620 1.00 0.00 H new ATOM 0 HB VAL B 109 5.623 6.816 -4.826 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.255 5.804 -6.596 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.259 6.496 -5.293 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.427 7.361 -6.839 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.420 6.805 -7.174 1.00 0.00 H new ATOM 0 HG22 VAL B 109 5.696 8.412 -7.416 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.043 8.206 -6.271 1.00 0.00 H new ATOM 1341 N TYR B 110 4.008 7.845 -2.778 1.00 0.00 N ATOM 1342 CA TYR B 110 3.032 7.530 -1.743 1.00 0.00 C ATOM 1343 C TYR B 110 2.466 8.802 -1.113 1.00 0.00 C ATOM 1344 O TYR B 110 1.298 8.847 -0.728 1.00 0.00 O ATOM 1345 CB TYR B 110 3.645 6.636 -0.661 1.00 0.00 C ATOM 1346 CG TYR B 110 3.908 5.206 -1.093 1.00 0.00 C ATOM 1347 CD1 TYR B 110 4.961 4.483 -0.545 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.099 4.573 -2.033 1.00 0.00 C ATOM 1349 CE1 TYR B 110 5.200 3.175 -0.919 1.00 0.00 C ATOM 1350 CE2 TYR B 110 3.336 3.266 -2.412 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.384 2.572 -1.851 1.00 0.00 C ATOM 1352 OH TYR B 110 4.619 1.268 -2.220 1.00 0.00 O ATOM 0 H TYR B 110 4.951 7.503 -2.591 1.00 0.00 H new ATOM 0 HA TYR B 110 2.215 6.988 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.584 7.080 -0.331 1.00 0.00 H new ATOM 0 HB3 TYR B 110 2.978 6.624 0.201 1.00 0.00 H new ATOM 0 HD1 TYR B 110 5.603 4.952 0.186 1.00 0.00 H new ATOM 0 HD2 TYR B 110 2.273 5.112 -2.473 1.00 0.00 H new ATOM 0 HE1 TYR B 110 6.023 2.628 -0.483 1.00 0.00 H new ATOM 0 HE2 TYR B 110 2.702 2.791 -3.145 1.00 0.00 H new ATOM 0 HH TYR B 110 5.309 1.244 -2.916 1.00 0.00 H new ATOM 1362 N LYS B 111 3.286 9.839 -1.029 1.00 0.00 N ATOM 1363 CA LYS B 111 2.852 11.106 -0.458 1.00 0.00 C ATOM 1364 C LYS B 111 1.816 11.774 -1.356 1.00 0.00 C ATOM 1365 O LYS B 111 0.855 12.374 -0.876 1.00 0.00 O ATOM 1366 CB LYS B 111 4.051 12.033 -0.250 1.00 0.00 C ATOM 1367 CG LYS B 111 3.712 13.322 0.478 1.00 0.00 C ATOM 1368 CD LYS B 111 4.958 14.153 0.740 1.00 0.00 C ATOM 1369 CE LYS B 111 4.637 15.419 1.518 1.00 0.00 C ATOM 1370 NZ LYS B 111 3.985 15.123 2.823 1.00 0.00 N ATOM 0 H LYS B 111 4.255 9.829 -1.348 1.00 0.00 H new ATOM 0 HA LYS B 111 2.391 10.907 0.510 1.00 0.00 H new ATOM 0 HB2 LYS B 111 4.817 11.500 0.313 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.482 12.278 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS B 111 3.004 13.901 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS B 111 3.222 13.090 1.423 1.00 0.00 H new ATOM 0 HD2 LYS B 111 5.682 13.558 1.297 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.425 14.418 -0.209 1.00 0.00 H new ATOM 0 HE2 LYS B 111 5.555 15.981 1.691 1.00 0.00 H new ATOM 0 HE3 LYS B 111 3.982 16.054 0.922 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 4.028 15.965 3.432 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 2.991 14.862 2.663 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 4.480 14.335 3.287 1.00 0.00 H new ATOM 1384 N LYS B 112 2.009 11.644 -2.662 1.00 0.00 N ATOM 1385 CA LYS B 112 1.107 12.236 -3.635 1.00 0.00 C ATOM 1386 C LYS B 112 -0.224 11.492 -3.634 1.00 0.00 C ATOM 1387 O LYS B 112 -1.279 12.069 -3.913 1.00 0.00 O ATOM 1388 CB LYS B 112 1.770 12.205 -5.004 1.00 0.00 C ATOM 1389 CG LYS B 112 1.353 11.048 -5.855 1.00 0.00 C ATOM 1390 CD LYS B 112 2.314 10.853 -7.009 1.00 0.00 C ATOM 1391 CE LYS B 112 2.176 9.473 -7.610 1.00 0.00 C ATOM 1392 NZ LYS B 112 0.810 9.217 -8.130 1.00 0.00 N ATOM 0 H LYS B 112 2.789 11.130 -3.072 1.00 0.00 H new ATOM 0 HA LYS B 112 0.899 13.274 -3.375 1.00 0.00 H new ATOM 0 HB2 LYS B 112 1.539 13.132 -5.530 1.00 0.00 H new ATOM 0 HB3 LYS B 112 2.852 12.175 -4.872 1.00 0.00 H new ATOM 0 HG2 LYS B 112 1.315 10.142 -5.251 1.00 0.00 H new ATOM 0 HG3 LYS B 112 0.347 11.217 -6.239 1.00 0.00 H new ATOM 0 HD2 LYS B 112 2.125 11.606 -7.774 1.00 0.00 H new ATOM 0 HD3 LYS B 112 3.337 11.001 -6.662 1.00 0.00 H new ATOM 0 HE2 LYS B 112 2.897 9.358 -8.419 1.00 0.00 H new ATOM 0 HE3 LYS B 112 2.421 8.725 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 0.818 8.361 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 0.155 9.081 -7.334 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 0.498 10.029 -8.700 1.00 0.00 H new ATOM 1406 N GLU B 113 -0.157 10.207 -3.305 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.353 9.385 -3.150 1.00 0.00 C ATOM 1408 C GLU B 113 -2.226 9.926 -2.027 1.00 0.00 C ATOM 1409 O GLU B 113 -3.438 10.046 -2.172 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.987 7.935 -2.848 1.00 0.00 C ATOM 1411 CG GLU B 113 -0.112 7.292 -3.908 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.715 7.358 -5.298 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.527 8.384 -5.988 1.00 0.00 O ATOM 1414 OE2 GLU B 113 -1.370 6.378 -5.712 1.00 0.00 O ATOM 0 H GLU B 113 0.718 9.709 -3.140 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.903 9.421 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.471 7.892 -1.889 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.903 7.353 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU B 113 0.860 7.785 -3.916 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.062 6.249 -3.643 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.592 10.261 -0.908 1.00 0.00 N ATOM 1422 CA ILE B 114 -2.297 10.793 0.250 1.00 0.00 C ATOM 1423 C ILE B 114 -3.012 12.098 -0.079 1.00 0.00 C ATOM 1424 O ILE B 114 -4.077 12.384 0.463 1.00 0.00 O ATOM 1425 CB ILE B 114 -1.318 11.010 1.414 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.693 9.669 1.787 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -2.020 11.644 2.611 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.337 9.760 2.883 1.00 0.00 C ATOM 0 H ILE B 114 -0.584 10.172 -0.780 1.00 0.00 H new ATOM 0 HA ILE B 114 -3.051 10.062 0.543 1.00 0.00 H new ATOM 0 HB ILE B 114 -0.533 11.700 1.104 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.483 8.986 2.099 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.229 9.236 0.901 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -1.303 11.786 3.420 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -2.435 12.609 2.320 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.824 10.990 2.949 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.735 8.767 3.092 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.147 10.417 2.567 1.00 0.00 H new ATOM 0 HD13 ILE B 114 -0.125 10.162 3.784 1.00 0.00 H new ATOM 1440 N GLN B 115 -2.431 12.878 -0.976 1.00 0.00 N ATOM 1441 CA GLN B 115 -3.035 14.131 -1.397 1.00 0.00 C ATOM 1442 C GLN B 115 -4.263 13.856 -2.250 1.00 0.00 C ATOM 1443 O GLN B 115 -5.285 14.530 -2.129 1.00 0.00 O ATOM 1444 CB GLN B 115 -2.029 14.957 -2.177 1.00 0.00 C ATOM 1445 CG GLN B 115 -0.697 15.083 -1.469 1.00 0.00 C ATOM 1446 CD GLN B 115 0.229 16.058 -2.158 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.002 15.685 -3.038 1.00 0.00 O ATOM 1448 NE2 GLN B 115 0.142 17.319 -1.778 1.00 0.00 N ATOM 0 H GLN B 115 -1.541 12.665 -1.427 1.00 0.00 H new ATOM 0 HA GLN B 115 -3.340 14.692 -0.514 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -1.873 14.502 -3.155 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -2.439 15.952 -2.349 1.00 0.00 H new ATOM 0 HG2 GLN B 115 -0.863 15.407 -0.442 1.00 0.00 H new ATOM 0 HG3 GLN B 115 -0.220 14.104 -1.421 1.00 0.00 H new ATOM 0 HE21 GLN B 115 -0.513 17.586 -1.043 1.00 0.00 H new ATOM 0 HE22 GLN B 115 0.730 18.026 -2.219 1.00 0.00 H new ATOM 1457 N ALA B 116 -4.151 12.857 -3.112 1.00 0.00 N ATOM 1458 CA ALA B 116 -5.290 12.392 -3.891 1.00 0.00 C ATOM 1459 C ALA B 116 -6.374 11.894 -2.949 1.00 0.00 C ATOM 1460 O ALA B 116 -7.544 12.262 -3.065 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.866 11.281 -4.838 1.00 0.00 C ATOM 0 H ALA B 116 -3.283 12.352 -3.290 1.00 0.00 H new ATOM 0 HA ALA B 116 -5.679 13.219 -4.486 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.729 10.944 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -4.100 11.655 -5.518 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -4.465 10.446 -4.263 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.947 11.077 -1.996 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.818 10.535 -0.963 1.00 0.00 C ATOM 1469 C LEU B 117 -7.470 11.645 -0.152 1.00 0.00 C ATOM 1470 O LEU B 117 -8.596 11.501 0.302 1.00 0.00 O ATOM 1471 CB LEU B 117 -6.007 9.634 -0.028 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.988 8.138 -0.363 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -5.925 7.889 -1.860 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -4.800 7.487 0.313 1.00 0.00 C ATOM 0 H LEU B 117 -4.978 10.769 -1.918 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.604 9.958 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.978 9.994 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.398 9.752 0.983 1.00 0.00 H new ATOM 0 HG LEU B 117 -6.917 7.702 0.003 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -5.913 6.816 -2.050 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -6.797 8.333 -2.340 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -5.019 8.339 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -4.785 6.423 0.076 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -3.880 7.951 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -4.879 7.617 1.392 1.00 0.00 H new ATOM 1486 N ASP B 118 -6.758 12.750 0.019 1.00 0.00 N ATOM 1487 CA ASP B 118 -7.239 13.863 0.834 1.00 0.00 C ATOM 1488 C ASP B 118 -8.539 14.437 0.273 1.00 0.00 C ATOM 1489 O ASP B 118 -9.411 14.866 1.026 1.00 0.00 O ATOM 1490 CB ASP B 118 -6.165 14.948 0.936 1.00 0.00 C ATOM 1491 CG ASP B 118 -6.625 16.155 1.730 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -6.959 17.186 1.110 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -6.645 16.082 2.976 1.00 0.00 O ATOM 0 H ASP B 118 -5.839 12.902 -0.397 1.00 0.00 H new ATOM 0 HA ASP B 118 -7.449 13.486 1.835 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -5.274 14.529 1.404 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -5.879 15.266 -0.067 1.00 0.00 H new ATOM 1498 N ALA B 119 -8.677 14.427 -1.048 1.00 0.00 N ATOM 1499 CA ALA B 119 -9.926 14.843 -1.682 1.00 0.00 C ATOM 1500 C ALA B 119 -11.030 13.838 -1.359 1.00 0.00 C ATOM 1501 O ALA B 119 -12.181 14.199 -1.083 1.00 0.00 O ATOM 1502 CB ALA B 119 -9.742 14.972 -3.185 1.00 0.00 C ATOM 0 H ALA B 119 -7.946 14.138 -1.698 1.00 0.00 H new ATOM 0 HA ALA B 119 -10.214 15.819 -1.291 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -10.682 15.283 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -8.973 15.716 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -9.438 14.010 -3.598 1.00 0.00 H new ATOM 1508 N GLU B 120 -10.660 12.570 -1.377 1.00 0.00 N ATOM 1509 CA GLU B 120 -11.557 11.503 -1.000 1.00 0.00 C ATOM 1510 C GLU B 120 -11.890 11.572 0.492 1.00 0.00 C ATOM 1511 O GLU B 120 -12.954 11.141 0.913 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.929 10.162 -1.336 1.00 0.00 C ATOM 1513 CG GLU B 120 -11.253 9.623 -2.720 1.00 0.00 C ATOM 1514 CD GLU B 120 -11.079 10.635 -3.827 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -9.957 10.787 -4.336 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -12.086 11.258 -4.213 1.00 0.00 O ATOM 0 H GLU B 120 -9.730 12.256 -1.654 1.00 0.00 H new ATOM 0 HA GLU B 120 -12.485 11.616 -1.560 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.847 10.252 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -11.252 9.432 -0.594 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.614 8.763 -2.923 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -12.282 9.264 -2.728 1.00 0.00 H new ATOM 1523 N ILE B 121 -10.975 12.102 1.290 1.00 0.00 N ATOM 1524 CA ILE B 121 -11.236 12.320 2.709 1.00 0.00 C ATOM 1525 C ILE B 121 -12.499 13.156 2.888 1.00 0.00 C ATOM 1526 O ILE B 121 -13.275 12.930 3.812 1.00 0.00 O ATOM 1527 CB ILE B 121 -10.028 12.992 3.420 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -9.206 11.946 4.178 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -10.470 14.104 4.364 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -8.584 10.895 3.289 1.00 0.00 C ATOM 0 H ILE B 121 -10.046 12.389 0.982 1.00 0.00 H new ATOM 0 HA ILE B 121 -11.386 11.346 3.175 1.00 0.00 H new ATOM 0 HB ILE B 121 -9.405 13.445 2.649 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -8.416 12.452 4.734 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -9.847 11.455 4.910 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -9.595 14.547 4.840 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -11.003 14.870 3.800 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -11.129 13.692 5.128 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -8.018 10.191 3.899 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -9.369 10.362 2.752 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -7.916 11.373 2.573 1.00 0.00 H new ATOM 1542 N ARG B 122 -12.715 14.092 1.972 1.00 0.00 N ATOM 1543 CA ARG B 122 -13.905 14.929 1.997 1.00 0.00 C ATOM 1544 C ARG B 122 -15.167 14.079 1.842 1.00 0.00 C ATOM 1545 O ARG B 122 -16.161 14.297 2.536 1.00 0.00 O ATOM 1546 CB ARG B 122 -13.827 15.978 0.889 1.00 0.00 C ATOM 1547 CG ARG B 122 -14.980 16.965 0.888 1.00 0.00 C ATOM 1548 CD ARG B 122 -14.812 17.998 -0.210 1.00 0.00 C ATOM 1549 NE ARG B 122 -15.922 18.946 -0.248 1.00 0.00 N ATOM 1550 CZ ARG B 122 -16.183 19.740 -1.283 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -15.425 19.685 -2.375 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -17.203 20.587 -1.228 1.00 0.00 N ATOM 0 H ARG B 122 -12.078 14.290 1.200 1.00 0.00 H new ATOM 0 HA ARG B 122 -13.955 15.436 2.960 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -12.892 16.528 0.990 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -13.796 15.471 -0.075 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -15.920 16.431 0.749 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -15.037 17.464 1.856 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -13.879 18.540 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -14.734 17.493 -1.173 1.00 0.00 H new ATOM 0 HE ARG B 122 -16.533 19.003 0.567 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -14.642 19.033 -2.420 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -15.627 20.295 -3.167 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -17.786 20.629 -0.392 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -17.404 21.196 -2.021 1.00 0.00 H new ATOM 1566 N LYS B 123 -15.116 13.090 0.948 1.00 0.00 N ATOM 1567 CA LYS B 123 -16.257 12.194 0.751 1.00 0.00 C ATOM 1568 C LYS B 123 -16.414 11.279 1.960 1.00 0.00 C ATOM 1569 O LYS B 123 -17.515 10.853 2.301 1.00 0.00 O ATOM 1570 CB LYS B 123 -16.083 11.364 -0.525 1.00 0.00 C ATOM 1571 CG LYS B 123 -15.233 10.108 -0.349 1.00 0.00 C ATOM 1572 CD LYS B 123 -14.777 9.512 -1.661 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.879 10.527 -2.770 1.00 0.00 C ATOM 1574 NZ LYS B 123 -14.476 9.996 -4.098 1.00 0.00 N ATOM 0 H LYS B 123 -14.309 12.891 0.357 1.00 0.00 H new ATOM 0 HA LYS B 123 -17.158 12.798 0.643 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -17.067 11.073 -0.892 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -15.629 11.991 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -14.359 10.350 0.257 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.807 9.363 0.202 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.747 9.166 -1.571 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -15.386 8.640 -1.902 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.906 10.888 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -14.253 11.385 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -13.697 10.570 -4.480 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -14.162 9.010 -3.997 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -15.287 10.036 -4.748 1.00 0.00 H new ATOM 1588 N LEU B 124 -15.298 10.975 2.597 1.00 0.00 N ATOM 1589 CA LEU B 124 -15.313 10.214 3.830 1.00 0.00 C ATOM 1590 C LEU B 124 -15.938 11.027 4.956 1.00 0.00 C ATOM 1591 O LEU B 124 -16.635 10.481 5.805 1.00 0.00 O ATOM 1592 CB LEU B 124 -13.898 9.786 4.214 1.00 0.00 C ATOM 1593 CG LEU B 124 -13.266 8.723 3.312 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -11.872 8.375 3.810 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -14.145 7.489 3.260 1.00 0.00 C ATOM 0 H LEU B 124 -14.367 11.245 2.278 1.00 0.00 H new ATOM 0 HA LEU B 124 -15.917 9.321 3.670 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -13.257 10.668 4.212 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -13.916 9.407 5.236 1.00 0.00 H new ATOM 0 HG LEU B 124 -13.179 9.122 2.301 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -11.432 7.618 3.161 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -11.248 9.269 3.800 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -11.935 7.988 4.827 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -13.684 6.741 2.615 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -14.260 7.081 4.264 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -15.124 7.756 2.863 1.00 0.00 H new