USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 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: A 48 GLN : amide:sc= -1.54 X(o=-0.44,f=-0.49!) USER MOD Set 1.2: A 66 THR OG1 : rot 96:sc= 1.1 USER MOD Set 2.1: A 51 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0783) USER MOD Set 2.2: A 53 TYR OH : rot 30:sc= -0.783 USER MOD Single : A 26 TYR OH : rot -28:sc= -3.03! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0272 USER MOD Single : A 31 MET CE :methyl 165:sc= 0 (180deg=-0.11) USER MOD Single : A 32 SER OG : rot 180:sc= -0.48 USER MOD Single : A 34 ASN : amide:sc= -3.09! C(o=-3.1!,f=-18!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 75 CYS SG : rot -28:sc= -0.0563 USER MOD Single : A 76 ASN :FLIP amide:sc= -1.39 F(o=-2.7!,f=-1.4) USER MOD Single : A 77 MET CE :methyl 180:sc= -0.532 (180deg=-0.532) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.851 -7.410 2.802 1.00 0.00 N ATOM 187 CA ALA A 17 -7.809 -6.405 2.968 1.00 0.00 C ATOM 188 C ALA A 17 -8.403 -5.057 3.362 1.00 0.00 C ATOM 189 O ALA A 17 -8.972 -4.351 2.530 1.00 0.00 O ATOM 190 CB ALA A 17 -6.997 -6.271 1.688 1.00 0.00 C ATOM 0 HA ALA A 17 -7.150 -6.731 3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.222 -5.517 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.533 -7.228 1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.653 -5.972 0.871 1.00 0.00 H new ATOM 196 N ARG A 18 -8.267 -4.706 4.637 1.00 0.00 N ATOM 197 CA ARG A 18 -8.792 -3.444 5.142 1.00 0.00 C ATOM 198 C ARG A 18 -8.380 -2.284 4.240 1.00 0.00 C ATOM 199 O ARG A 18 -7.192 -1.994 4.090 1.00 0.00 O ATOM 200 CB ARG A 18 -8.298 -3.195 6.569 1.00 0.00 C ATOM 201 CG ARG A 18 -8.635 -4.320 7.534 1.00 0.00 C ATOM 202 CD ARG A 18 -7.940 -4.131 8.873 1.00 0.00 C ATOM 203 NE ARG A 18 -8.525 -3.038 9.644 1.00 0.00 N ATOM 204 CZ ARG A 18 -8.046 -2.623 10.812 1.00 0.00 C ATOM 205 NH1 ARG A 18 -6.979 -3.207 11.340 1.00 0.00 N ATOM 206 NH2 ARG A 18 -8.633 -1.621 11.454 1.00 0.00 N ATOM 0 H ARG A 18 -7.798 -5.278 5.339 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.880 -3.509 5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.217 -3.054 6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.734 -2.267 6.939 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.714 -4.361 7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.338 -5.275 7.100 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.004 -5.055 9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.881 -3.931 8.707 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.347 -2.567 9.265 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.524 -3.977 10.849 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.613 -2.886 12.237 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.453 -1.168 11.051 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.264 -1.304 12.350 1.00 0.00 H new ATOM 220 N ILE A 19 -9.367 -1.625 3.644 1.00 0.00 N ATOM 221 CA ILE A 19 -9.107 -0.497 2.758 1.00 0.00 C ATOM 222 C ILE A 19 -8.881 0.785 3.552 1.00 0.00 C ATOM 223 O ILE A 19 -9.660 1.120 4.445 1.00 0.00 O ATOM 224 CB ILE A 19 -10.267 -0.278 1.770 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.532 -1.554 0.969 1.00 0.00 C ATOM 226 CG2 ILE A 19 -9.956 0.884 0.837 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.444 -1.877 -0.031 1.00 0.00 C ATOM 0 H ILE A 19 -10.355 -1.853 3.758 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.204 -0.738 2.197 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.166 -0.034 2.337 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.640 -2.391 1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.480 -1.452 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.785 1.026 0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.812 1.792 1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.048 0.667 0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.699 -2.794 -0.562 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.351 -1.058 -0.744 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.497 -2.012 0.492 1.00 0.00 H new ATOM 239 N PHE A 20 -7.811 1.500 3.221 1.00 0.00 N ATOM 240 CA PHE A 20 -7.483 2.746 3.902 1.00 0.00 C ATOM 241 C PHE A 20 -7.270 3.875 2.898 1.00 0.00 C ATOM 242 O PHE A 20 -6.703 3.668 1.825 1.00 0.00 O ATOM 243 CB PHE A 20 -6.229 2.568 4.761 1.00 0.00 C ATOM 244 CG PHE A 20 -6.521 2.119 6.164 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.105 0.886 6.403 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.212 2.931 7.243 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.376 0.470 7.693 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.480 2.520 8.536 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.063 1.288 8.761 1.00 0.00 C ATOM 0 H PHE A 20 -7.156 1.237 2.485 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.321 3.010 4.546 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.573 1.840 4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.686 3.512 4.796 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.352 0.242 5.572 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.757 3.895 7.073 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.832 -0.494 7.866 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.234 3.162 9.369 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.274 0.965 9.770 1.00 0.00 H new ATOM 259 N VAL A 21 -7.729 5.071 3.255 1.00 0.00 N ATOM 260 CA VAL A 21 -7.589 6.234 2.386 1.00 0.00 C ATOM 261 C VAL A 21 -6.611 7.245 2.975 1.00 0.00 C ATOM 262 O VAL A 21 -6.607 7.490 4.181 1.00 0.00 O ATOM 263 CB VAL A 21 -8.945 6.925 2.151 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.281 7.851 3.309 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.932 7.687 0.834 1.00 0.00 C ATOM 0 H VAL A 21 -8.201 5.260 4.139 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.204 5.873 1.433 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.719 6.159 2.095 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.243 8.330 3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.334 7.274 4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.508 8.614 3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.898 8.169 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.148 8.444 0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.741 6.994 0.015 1.00 0.00 H new ATOM 275 N ALA A 22 -5.784 7.829 2.115 1.00 0.00 N ATOM 276 CA ALA A 22 -4.803 8.816 2.550 1.00 0.00 C ATOM 277 C ALA A 22 -5.463 10.163 2.822 1.00 0.00 C ATOM 278 O ALA A 22 -6.269 10.644 2.024 1.00 0.00 O ATOM 279 CB ALA A 22 -3.706 8.965 1.506 1.00 0.00 C ATOM 0 H ALA A 22 -5.773 7.636 1.113 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.358 8.464 3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.980 9.705 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.207 8.006 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.144 9.290 0.562 1.00 0.00 H new ATOM 285 N LEU A 23 -5.117 10.769 3.953 1.00 0.00 N ATOM 286 CA LEU A 23 -5.677 12.062 4.330 1.00 0.00 C ATOM 287 C LEU A 23 -4.743 13.198 3.928 1.00 0.00 C ATOM 288 O LEU A 23 -5.168 14.346 3.789 1.00 0.00 O ATOM 289 CB LEU A 23 -5.935 12.108 5.838 1.00 0.00 C ATOM 290 CG LEU A 23 -6.625 10.883 6.438 1.00 0.00 C ATOM 291 CD1 LEU A 23 -6.776 11.039 7.943 1.00 0.00 C ATOM 292 CD2 LEU A 23 -7.981 10.660 5.784 1.00 0.00 C ATOM 0 H LEU A 23 -4.452 10.386 4.624 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.622 12.189 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.981 12.248 6.346 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.543 12.986 6.056 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.003 10.009 6.245 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.269 10.157 8.353 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.792 11.148 8.398 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.376 11.923 8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.457 9.784 6.224 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.611 11.535 5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.847 10.501 4.714 1.00 0.00 H new ATOM 304 N PHE A 24 -3.469 12.871 3.739 1.00 0.00 N ATOM 305 CA PHE A 24 -2.474 13.864 3.351 1.00 0.00 C ATOM 306 C PHE A 24 -1.275 13.200 2.680 1.00 0.00 C ATOM 307 O PHE A 24 -0.728 12.222 3.191 1.00 0.00 O ATOM 308 CB PHE A 24 -2.013 14.660 4.573 1.00 0.00 C ATOM 309 CG PHE A 24 -3.104 14.904 5.576 1.00 0.00 C ATOM 310 CD1 PHE A 24 -3.363 13.980 6.576 1.00 0.00 C ATOM 311 CD2 PHE A 24 -3.870 16.058 5.521 1.00 0.00 C ATOM 312 CE1 PHE A 24 -4.367 14.201 7.499 1.00 0.00 C ATOM 313 CE2 PHE A 24 -4.874 16.285 6.442 1.00 0.00 C ATOM 314 CZ PHE A 24 -5.123 15.356 7.433 1.00 0.00 C ATOM 0 H PHE A 24 -3.101 11.926 3.848 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.937 14.545 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.197 14.125 5.059 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.613 15.619 4.243 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.773 13.077 6.634 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.679 16.788 4.749 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.561 13.472 8.272 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.464 17.188 6.387 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.907 15.532 8.155 1.00 0.00 H new ATOM 324 N ASP A 25 -0.873 13.738 1.534 1.00 0.00 N ATOM 325 CA ASP A 25 0.261 13.198 0.793 1.00 0.00 C ATOM 326 C ASP A 25 1.354 12.720 1.744 1.00 0.00 C ATOM 327 O ASP A 25 1.447 13.182 2.881 1.00 0.00 O ATOM 328 CB ASP A 25 0.824 14.254 -0.160 1.00 0.00 C ATOM 329 CG ASP A 25 -0.266 15.036 -0.866 1.00 0.00 C ATOM 330 OD1 ASP A 25 -0.888 15.905 -0.220 1.00 0.00 O ATOM 331 OD2 ASP A 25 -0.496 14.780 -2.067 1.00 0.00 O ATOM 0 H ASP A 25 -1.315 14.547 1.098 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.089 12.345 0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.458 14.943 0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.458 13.769 -0.902 1.00 0.00 H new ATOM 336 N TYR A 26 2.177 11.791 1.272 1.00 0.00 N ATOM 337 CA TYR A 26 3.261 11.246 2.081 1.00 0.00 C ATOM 338 C TYR A 26 4.495 10.975 1.227 1.00 0.00 C ATOM 339 O TYR A 26 4.467 10.139 0.323 1.00 0.00 O ATOM 340 CB TYR A 26 2.812 9.958 2.772 1.00 0.00 C ATOM 341 CG TYR A 26 3.945 9.188 3.412 1.00 0.00 C ATOM 342 CD1 TYR A 26 4.997 9.849 4.034 1.00 0.00 C ATOM 343 CD2 TYR A 26 3.962 7.798 3.396 1.00 0.00 C ATOM 344 CE1 TYR A 26 6.034 9.149 4.619 1.00 0.00 C ATOM 345 CE2 TYR A 26 4.995 7.090 3.980 1.00 0.00 C ATOM 346 CZ TYR A 26 6.029 7.770 4.590 1.00 0.00 C ATOM 347 OH TYR A 26 7.059 7.070 5.173 1.00 0.00 O ATOM 0 H TYR A 26 2.114 11.399 0.332 1.00 0.00 H new ATOM 0 HA TYR A 26 3.521 11.985 2.839 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.074 10.203 3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.315 9.318 2.042 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.004 10.929 4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.154 7.263 2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.845 9.679 5.097 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.993 6.010 3.959 1.00 0.00 H new ATOM 0 HH TYR A 26 7.875 7.612 5.154 1.00 0.00 H new ATOM 357 N ASP A 27 5.578 11.687 1.520 1.00 0.00 N ATOM 358 CA ASP A 27 6.824 11.523 0.781 1.00 0.00 C ATOM 359 C ASP A 27 7.955 11.094 1.711 1.00 0.00 C ATOM 360 O ASP A 27 8.545 11.904 2.425 1.00 0.00 O ATOM 361 CB ASP A 27 7.197 12.826 0.072 1.00 0.00 C ATOM 362 CG ASP A 27 6.269 13.142 -1.084 1.00 0.00 C ATOM 363 OD1 ASP A 27 5.625 12.205 -1.601 1.00 0.00 O ATOM 364 OD2 ASP A 27 6.187 14.326 -1.474 1.00 0.00 O ATOM 0 H ASP A 27 5.618 12.383 2.264 1.00 0.00 H new ATOM 0 HA ASP A 27 6.675 10.742 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.172 13.647 0.789 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.221 12.756 -0.296 1.00 0.00 H new ATOM 369 N PRO A 28 8.264 9.789 1.704 1.00 0.00 N ATOM 370 CA PRO A 28 9.325 9.222 2.542 1.00 0.00 C ATOM 371 C PRO A 28 10.715 9.653 2.087 1.00 0.00 C ATOM 372 O PRO A 28 11.717 9.326 2.724 1.00 0.00 O ATOM 373 CB PRO A 28 9.149 7.712 2.364 1.00 0.00 C ATOM 374 CG PRO A 28 8.487 7.561 1.038 1.00 0.00 C ATOM 375 CD PRO A 28 7.601 8.765 0.878 1.00 0.00 C ATOM 0 HA PRO A 28 9.248 9.555 3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 28 10.109 7.196 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.539 7.288 3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.225 7.510 0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.906 6.640 0.995 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.528 9.075 -0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.586 8.566 1.223 1.00 0.00 H new ATOM 383 N LEU A 29 10.769 10.390 0.983 1.00 0.00 N ATOM 384 CA LEU A 29 12.037 10.867 0.443 1.00 0.00 C ATOM 385 C LEU A 29 12.278 12.324 0.826 1.00 0.00 C ATOM 386 O LEU A 29 13.409 12.811 0.781 1.00 0.00 O ATOM 387 CB LEU A 29 12.054 10.719 -1.079 1.00 0.00 C ATOM 388 CG LEU A 29 11.687 9.338 -1.623 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.831 9.305 -3.137 1.00 0.00 C ATOM 390 CD2 LEU A 29 12.551 8.264 -0.980 1.00 0.00 C ATOM 0 H LEU A 29 9.949 10.670 0.444 1.00 0.00 H new ATOM 0 HA LEU A 29 12.836 10.261 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.365 11.449 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.051 10.976 -1.438 1.00 0.00 H new ATOM 0 HG LEU A 29 10.646 9.136 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.566 8.314 -3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.168 10.048 -3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.862 9.529 -3.409 1.00 0.00 H new ATOM 0 HD21 LEU A 29 12.275 7.288 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.600 8.462 -1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.397 8.271 0.099 1.00 0.00 H new ATOM 402 N THR A 30 11.208 13.016 1.206 1.00 0.00 N ATOM 403 CA THR A 30 11.303 14.416 1.599 1.00 0.00 C ATOM 404 C THR A 30 10.700 14.642 2.980 1.00 0.00 C ATOM 405 O THR A 30 10.422 15.776 3.368 1.00 0.00 O ATOM 406 CB THR A 30 10.594 15.333 0.585 1.00 0.00 C ATOM 407 OG1 THR A 30 9.175 15.162 0.679 1.00 0.00 O ATOM 408 CG2 THR A 30 11.053 15.029 -0.834 1.00 0.00 C ATOM 0 H THR A 30 10.265 12.629 1.250 1.00 0.00 H new ATOM 0 HA THR A 30 12.364 14.666 1.624 1.00 0.00 H new ATOM 0 HB THR A 30 10.852 16.366 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.731 15.750 0.032 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.538 15.689 -1.532 1.00 0.00 H new ATOM 0 HG22 THR A 30 12.129 15.188 -0.910 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.821 13.992 -1.077 1.00 0.00 H new ATOM 416 N MET A 31 10.501 13.555 3.719 1.00 0.00 N ATOM 417 CA MET A 31 9.932 13.637 5.059 1.00 0.00 C ATOM 418 C MET A 31 10.789 12.871 6.061 1.00 0.00 C ATOM 419 O MET A 31 11.097 13.374 7.141 1.00 0.00 O ATOM 420 CB MET A 31 8.505 13.085 5.065 1.00 0.00 C ATOM 421 CG MET A 31 7.514 13.954 4.307 1.00 0.00 C ATOM 422 SD MET A 31 5.838 13.827 4.960 1.00 0.00 S ATOM 423 CE MET A 31 4.925 14.758 3.732 1.00 0.00 C ATOM 0 H MET A 31 10.725 12.608 3.413 1.00 0.00 H new ATOM 0 HA MET A 31 9.910 14.686 5.353 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.509 12.086 4.628 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.169 12.980 6.097 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.839 14.993 4.352 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.513 13.665 3.256 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.860 14.554 3.839 1.00 0.00 H new ATOM 0 HE2 MET A 31 5.107 15.823 3.874 1.00 0.00 H new ATOM 0 HE3 MET A 31 5.252 14.464 2.735 1.00 0.00 H new ATOM 433 N SER A 32 11.172 11.651 5.696 1.00 0.00 N ATOM 434 CA SER A 32 11.991 10.815 6.565 1.00 0.00 C ATOM 435 C SER A 32 13.443 11.283 6.559 1.00 0.00 C ATOM 436 O SER A 32 13.998 11.653 5.524 1.00 0.00 O ATOM 437 CB SER A 32 11.913 9.352 6.122 1.00 0.00 C ATOM 438 OG SER A 32 12.294 8.480 7.173 1.00 0.00 O ATOM 0 H SER A 32 10.928 11.220 4.804 1.00 0.00 H new ATOM 0 HA SER A 32 11.604 10.901 7.580 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.897 9.119 5.802 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.562 9.194 5.261 1.00 0.00 H new ATOM 0 HG SER A 32 12.234 7.551 6.866 1.00 0.00 H new ATOM 444 N PRO A 33 14.074 11.267 7.743 1.00 0.00 N ATOM 445 CA PRO A 33 15.470 11.686 7.901 1.00 0.00 C ATOM 446 C PRO A 33 16.445 10.707 7.257 1.00 0.00 C ATOM 447 O PRO A 33 17.563 11.075 6.900 1.00 0.00 O ATOM 448 CB PRO A 33 15.662 11.711 9.420 1.00 0.00 C ATOM 449 CG PRO A 33 14.653 10.749 9.945 1.00 0.00 C ATOM 450 CD PRO A 33 13.473 10.838 9.017 1.00 0.00 C ATOM 0 HA PRO A 33 15.666 12.642 7.417 1.00 0.00 H new ATOM 0 HB2 PRO A 33 16.674 11.414 9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 33 15.503 12.711 9.823 1.00 0.00 H new ATOM 0 HG2 PRO A 33 15.055 9.736 9.969 1.00 0.00 H new ATOM 0 HG3 PRO A 33 14.367 11.002 10.966 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.965 9.878 8.919 1.00 0.00 H new ATOM 0 HD3 PRO A 33 12.734 11.555 9.374 1.00 0.00 H new ATOM 458 N ASN A 34 16.014 9.458 7.112 1.00 0.00 N ATOM 459 CA ASN A 34 16.851 8.426 6.510 1.00 0.00 C ATOM 460 C ASN A 34 16.312 8.017 5.143 1.00 0.00 C ATOM 461 O ASN A 34 15.441 7.155 5.023 1.00 0.00 O ATOM 462 CB ASN A 34 16.927 7.203 7.427 1.00 0.00 C ATOM 463 CG ASN A 34 17.715 6.065 6.809 1.00 0.00 C ATOM 464 OD1 ASN A 34 18.141 6.144 5.656 1.00 0.00 O ATOM 465 ND2 ASN A 34 17.914 4.998 7.574 1.00 0.00 N ATOM 0 H ASN A 34 15.091 9.136 7.403 1.00 0.00 H new ATOM 0 HA ASN A 34 17.852 8.836 6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.388 7.489 8.372 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.918 6.860 7.655 1.00 0.00 H new ATOM 0 HD21 ASN A 34 18.438 4.201 7.212 1.00 0.00 H new ATOM 0 HD22 ASN A 34 17.543 4.975 8.524 1.00 0.00 H new ATOM 472 N PRO A 35 16.842 8.650 4.085 1.00 0.00 N ATOM 473 CA PRO A 35 16.430 8.368 2.707 1.00 0.00 C ATOM 474 C PRO A 35 16.886 6.991 2.235 1.00 0.00 C ATOM 475 O PRO A 35 16.475 6.520 1.175 1.00 0.00 O ATOM 476 CB PRO A 35 17.124 9.467 1.898 1.00 0.00 C ATOM 477 CG PRO A 35 18.304 9.854 2.719 1.00 0.00 C ATOM 478 CD PRO A 35 17.883 9.688 4.153 1.00 0.00 C ATOM 0 HA PRO A 35 15.345 8.360 2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 35 17.427 9.104 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 35 16.461 10.316 1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.163 9.224 2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.600 10.883 2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.717 9.380 4.784 1.00 0.00 H new ATOM 0 HD3 PRO A 35 17.496 10.618 4.568 1.00 0.00 H new ATOM 486 N ASP A 36 17.736 6.351 3.030 1.00 0.00 N ATOM 487 CA ASP A 36 18.246 5.027 2.694 1.00 0.00 C ATOM 488 C ASP A 36 17.302 3.937 3.195 1.00 0.00 C ATOM 489 O ASP A 36 17.169 2.884 2.572 1.00 0.00 O ATOM 490 CB ASP A 36 19.639 4.826 3.294 1.00 0.00 C ATOM 491 CG ASP A 36 20.088 3.379 3.245 1.00 0.00 C ATOM 492 OD1 ASP A 36 20.652 2.968 2.209 1.00 0.00 O ATOM 493 OD2 ASP A 36 19.875 2.657 4.241 1.00 0.00 O ATOM 0 H ASP A 36 18.086 6.727 3.911 1.00 0.00 H new ATOM 0 HA ASP A 36 18.312 4.955 1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 36 20.356 5.444 2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 36 19.638 5.168 4.329 1.00 0.00 H new ATOM 498 N ALA A 37 16.651 4.199 4.323 1.00 0.00 N ATOM 499 CA ALA A 37 15.719 3.242 4.906 1.00 0.00 C ATOM 500 C ALA A 37 14.291 3.517 4.449 1.00 0.00 C ATOM 501 O ALA A 37 13.468 2.606 4.370 1.00 0.00 O ATOM 502 CB ALA A 37 15.805 3.279 6.425 1.00 0.00 C ATOM 0 H ALA A 37 16.752 5.066 4.851 1.00 0.00 H new ATOM 0 HA ALA A 37 15.997 2.246 4.561 1.00 0.00 H new ATOM 0 HB1 ALA A 37 15.103 2.559 6.847 1.00 0.00 H new ATOM 0 HB2 ALA A 37 16.818 3.025 6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.556 4.279 6.779 1.00 0.00 H new ATOM 508 N ALA A 38 14.004 4.780 4.149 1.00 0.00 N ATOM 509 CA ALA A 38 12.675 5.175 3.699 1.00 0.00 C ATOM 510 C ALA A 38 12.164 4.239 2.608 1.00 0.00 C ATOM 511 O ALA A 38 10.958 4.120 2.395 1.00 0.00 O ATOM 512 CB ALA A 38 12.693 6.612 3.198 1.00 0.00 C ATOM 0 H ALA A 38 14.674 5.547 4.210 1.00 0.00 H new ATOM 0 HA ALA A 38 11.995 5.106 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.694 6.894 2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 38 13.007 7.275 4.004 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.391 6.698 2.365 1.00 0.00 H new ATOM 518 N GLU A 39 13.090 3.577 1.921 1.00 0.00 N ATOM 519 CA GLU A 39 12.732 2.653 0.852 1.00 0.00 C ATOM 520 C GLU A 39 11.735 1.609 1.347 1.00 0.00 C ATOM 521 O GLU A 39 11.077 0.939 0.551 1.00 0.00 O ATOM 522 CB GLU A 39 13.983 1.962 0.305 1.00 0.00 C ATOM 523 CG GLU A 39 14.766 2.812 -0.681 1.00 0.00 C ATOM 524 CD GLU A 39 15.900 2.048 -1.337 1.00 0.00 C ATOM 525 OE1 GLU A 39 17.004 2.006 -0.754 1.00 0.00 O ATOM 526 OE2 GLU A 39 15.683 1.492 -2.434 1.00 0.00 O ATOM 0 H GLU A 39 14.093 3.664 2.086 1.00 0.00 H new ATOM 0 HA GLU A 39 12.264 3.226 0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.633 1.695 1.138 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.690 1.032 -0.182 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.090 3.184 -1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.170 3.682 -0.164 1.00 0.00 H new ATOM 533 N GLU A 40 11.631 1.477 2.665 1.00 0.00 N ATOM 534 CA GLU A 40 10.715 0.513 3.266 1.00 0.00 C ATOM 535 C GLU A 40 9.315 1.104 3.400 1.00 0.00 C ATOM 536 O GLU A 40 8.324 0.375 3.438 1.00 0.00 O ATOM 537 CB GLU A 40 11.230 0.075 4.638 1.00 0.00 C ATOM 538 CG GLU A 40 12.592 -0.596 4.592 1.00 0.00 C ATOM 539 CD GLU A 40 12.537 -1.989 3.996 1.00 0.00 C ATOM 540 OE1 GLU A 40 11.903 -2.872 4.612 1.00 0.00 O ATOM 541 OE2 GLU A 40 13.126 -2.197 2.916 1.00 0.00 O ATOM 0 H GLU A 40 12.169 2.024 3.337 1.00 0.00 H new ATOM 0 HA GLU A 40 10.662 -0.357 2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.286 0.946 5.291 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.511 -0.612 5.084 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.276 0.019 4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.999 -0.653 5.602 1.00 0.00 H new ATOM 548 N GLU A 41 9.242 2.430 3.472 1.00 0.00 N ATOM 549 CA GLU A 41 7.964 3.118 3.604 1.00 0.00 C ATOM 550 C GLU A 41 7.224 3.152 2.270 1.00 0.00 C ATOM 551 O GLU A 41 7.838 3.277 1.209 1.00 0.00 O ATOM 552 CB GLU A 41 8.177 4.543 4.118 1.00 0.00 C ATOM 553 CG GLU A 41 8.534 4.611 5.593 1.00 0.00 C ATOM 554 CD GLU A 41 9.285 5.878 5.954 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.651 6.635 5.031 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.506 6.113 7.161 1.00 0.00 O ATOM 0 H GLU A 41 10.053 3.048 3.441 1.00 0.00 H new ATOM 0 HA GLU A 41 7.357 2.567 4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.971 5.014 3.539 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.270 5.122 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.622 4.552 6.187 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.142 3.745 5.856 1.00 0.00 H new ATOM 563 N LEU A 42 5.902 3.040 2.330 1.00 0.00 N ATOM 564 CA LEU A 42 5.077 3.057 1.127 1.00 0.00 C ATOM 565 C LEU A 42 4.484 4.443 0.893 1.00 0.00 C ATOM 566 O LEU A 42 3.533 4.858 1.555 1.00 0.00 O ATOM 567 CB LEU A 42 3.956 2.023 1.239 1.00 0.00 C ATOM 568 CG LEU A 42 3.485 1.398 -0.075 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.316 0.457 0.170 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.099 2.482 -1.072 1.00 0.00 C ATOM 0 H LEU A 42 5.378 2.936 3.199 1.00 0.00 H new ATOM 0 HA LEU A 42 5.712 2.805 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.292 1.223 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.100 2.495 1.721 1.00 0.00 H new ATOM 0 HG LEU A 42 4.308 0.820 -0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.995 0.022 -0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.625 -0.338 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.489 1.012 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.766 2.020 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.292 3.086 -0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.962 3.117 -1.271 1.00 0.00 H new ATOM 582 N PRO A 43 5.057 5.176 -0.073 1.00 0.00 N ATOM 583 CA PRO A 43 4.600 6.526 -0.419 1.00 0.00 C ATOM 584 C PRO A 43 3.235 6.519 -1.098 1.00 0.00 C ATOM 585 O PRO A 43 2.889 5.576 -1.811 1.00 0.00 O ATOM 586 CB PRO A 43 5.676 7.027 -1.386 1.00 0.00 C ATOM 587 CG PRO A 43 6.257 5.791 -1.980 1.00 0.00 C ATOM 588 CD PRO A 43 6.195 4.744 -0.903 1.00 0.00 C ATOM 0 HA PRO A 43 4.475 7.153 0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.249 7.672 -2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.435 7.611 -0.865 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.694 5.479 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.285 5.959 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.035 3.749 -1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.120 4.704 -0.328 1.00 0.00 H new ATOM 596 N PHE A 44 2.462 7.576 -0.873 1.00 0.00 N ATOM 597 CA PHE A 44 1.133 7.691 -1.463 1.00 0.00 C ATOM 598 C PHE A 44 0.649 9.138 -1.434 1.00 0.00 C ATOM 599 O PHE A 44 1.226 9.985 -0.751 1.00 0.00 O ATOM 600 CB PHE A 44 0.142 6.795 -0.718 1.00 0.00 C ATOM 601 CG PHE A 44 0.262 6.881 0.777 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.297 7.943 1.470 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.934 5.900 1.489 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.187 8.024 2.846 1.00 0.00 C ATOM 605 CE2 PHE A 44 1.046 5.977 2.864 1.00 0.00 C ATOM 606 CZ PHE A 44 0.484 7.040 3.544 1.00 0.00 C ATOM 0 H PHE A 44 2.733 8.365 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 44 1.194 7.367 -2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.872 7.068 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.295 5.761 -1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.824 8.715 0.930 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.375 5.066 0.963 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.626 8.857 3.375 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.573 5.206 3.407 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.569 7.101 4.619 1.00 0.00 H new ATOM 616 N LYS A 45 -0.414 9.415 -2.181 1.00 0.00 N ATOM 617 CA LYS A 45 -0.978 10.758 -2.243 1.00 0.00 C ATOM 618 C LYS A 45 -2.349 10.804 -1.575 1.00 0.00 C ATOM 619 O LYS A 45 -3.006 9.776 -1.417 1.00 0.00 O ATOM 620 CB LYS A 45 -1.092 11.220 -3.697 1.00 0.00 C ATOM 621 CG LYS A 45 0.249 11.501 -4.353 1.00 0.00 C ATOM 622 CD LYS A 45 0.847 12.808 -3.861 1.00 0.00 C ATOM 623 CE LYS A 45 2.001 13.260 -4.742 1.00 0.00 C ATOM 624 NZ LYS A 45 1.522 13.917 -5.990 1.00 0.00 N ATOM 0 H LYS A 45 -0.903 8.726 -2.753 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.309 11.430 -1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.615 10.456 -4.272 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.702 12.122 -3.736 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.937 10.683 -4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.124 11.541 -5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.076 13.579 -3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.197 12.686 -2.836 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.632 13.953 -4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.620 12.400 -4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.339 14.211 -6.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.940 13.248 -6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.952 14.752 -5.746 1.00 0.00 H new ATOM 638 N GLU A 46 -2.774 12.002 -1.187 1.00 0.00 N ATOM 639 CA GLU A 46 -4.067 12.180 -0.537 1.00 0.00 C ATOM 640 C GLU A 46 -5.187 11.578 -1.381 1.00 0.00 C ATOM 641 O GLU A 46 -5.313 11.874 -2.568 1.00 0.00 O ATOM 642 CB GLU A 46 -4.340 13.666 -0.293 1.00 0.00 C ATOM 643 CG GLU A 46 -5.464 13.923 0.696 1.00 0.00 C ATOM 644 CD GLU A 46 -5.709 15.402 0.928 1.00 0.00 C ATOM 645 OE1 GLU A 46 -4.896 16.035 1.633 1.00 0.00 O ATOM 646 OE2 GLU A 46 -6.715 15.925 0.405 1.00 0.00 O ATOM 0 H GLU A 46 -2.242 12.863 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.038 11.661 0.421 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.429 14.139 0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.586 14.142 -1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.380 13.460 0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.224 13.445 1.646 1.00 0.00 H new ATOM 653 N GLY A 47 -5.998 10.728 -0.758 1.00 0.00 N ATOM 654 CA GLY A 47 -7.097 10.097 -1.465 1.00 0.00 C ATOM 655 C GLY A 47 -6.717 8.745 -2.037 1.00 0.00 C ATOM 656 O GLY A 47 -7.585 7.942 -2.375 1.00 0.00 O ATOM 0 H GLY A 47 -5.913 10.465 0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.941 9.977 -0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.428 10.750 -2.273 1.00 0.00 H new ATOM 660 N GLN A 48 -5.416 8.496 -2.148 1.00 0.00 N ATOM 661 CA GLN A 48 -4.924 7.233 -2.686 1.00 0.00 C ATOM 662 C GLN A 48 -5.372 6.061 -1.820 1.00 0.00 C ATOM 663 O GLN A 48 -5.358 6.144 -0.592 1.00 0.00 O ATOM 664 CB GLN A 48 -3.398 7.256 -2.784 1.00 0.00 C ATOM 665 CG GLN A 48 -2.791 5.910 -3.144 1.00 0.00 C ATOM 666 CD GLN A 48 -1.462 6.042 -3.863 1.00 0.00 C ATOM 667 OE1 GLN A 48 -1.240 6.995 -4.610 1.00 0.00 O ATOM 668 NE2 GLN A 48 -0.570 5.084 -3.639 1.00 0.00 N ATOM 0 H GLN A 48 -4.684 9.151 -1.873 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.343 7.105 -3.684 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.101 7.991 -3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.986 7.588 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -2.652 5.324 -2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.488 5.359 -3.775 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -0.797 4.312 -3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.342 5.120 -4.094 1.00 0.00 H new ATOM 677 N ILE A 49 -5.770 4.971 -2.468 1.00 0.00 N ATOM 678 CA ILE A 49 -6.222 3.782 -1.756 1.00 0.00 C ATOM 679 C ILE A 49 -5.068 2.815 -1.514 1.00 0.00 C ATOM 680 O ILE A 49 -4.209 2.629 -2.377 1.00 0.00 O ATOM 681 CB ILE A 49 -7.336 3.052 -2.529 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.408 4.045 -2.980 1.00 0.00 C ATOM 683 CG2 ILE A 49 -7.948 1.958 -1.668 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.242 4.593 -1.843 1.00 0.00 C ATOM 0 H ILE A 49 -5.789 4.887 -3.484 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.618 4.119 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.901 2.589 -3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.928 4.874 -3.500 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -9.065 3.556 -3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.734 1.451 -2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.177 1.238 -1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.372 2.399 -0.766 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -9.981 5.290 -2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -9.751 3.773 -1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -8.596 5.111 -1.135 1.00 0.00 H new ATOM 696 N ILE A 50 -5.056 2.199 -0.337 1.00 0.00 N ATOM 697 CA ILE A 50 -4.009 1.248 0.017 1.00 0.00 C ATOM 698 C ILE A 50 -4.603 -0.037 0.584 1.00 0.00 C ATOM 699 O ILE A 50 -5.408 -0.004 1.515 1.00 0.00 O ATOM 700 CB ILE A 50 -3.030 1.845 1.044 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.393 3.123 0.492 1.00 0.00 C ATOM 702 CG2 ILE A 50 -1.959 0.828 1.408 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.988 4.108 1.565 1.00 0.00 C ATOM 0 H ILE A 50 -5.759 2.341 0.388 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.466 1.021 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.585 2.099 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.514 2.857 -0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.096 3.606 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.274 1.265 2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.429 -0.057 1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.406 0.546 0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.544 4.989 1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.867 4.403 2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.261 3.643 2.230 1.00 0.00 H new ATOM 715 N LYS A 51 -4.199 -1.169 0.018 1.00 0.00 N ATOM 716 CA LYS A 51 -4.688 -2.467 0.469 1.00 0.00 C ATOM 717 C LYS A 51 -3.898 -2.955 1.679 1.00 0.00 C ATOM 718 O LYS A 51 -2.891 -3.649 1.537 1.00 0.00 O ATOM 719 CB LYS A 51 -4.592 -3.492 -0.664 1.00 0.00 C ATOM 720 CG LYS A 51 -5.795 -3.489 -1.590 1.00 0.00 C ATOM 721 CD LYS A 51 -5.786 -4.690 -2.521 1.00 0.00 C ATOM 722 CE LYS A 51 -7.193 -5.066 -2.960 1.00 0.00 C ATOM 723 NZ LYS A 51 -7.914 -5.839 -1.911 1.00 0.00 N ATOM 0 H LYS A 51 -3.534 -1.214 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.732 -2.353 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.694 -3.292 -1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.478 -4.487 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.710 -3.493 -0.998 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.800 -2.572 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.178 -4.468 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.322 -5.538 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.754 -4.161 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.142 -5.656 -3.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.805 -6.206 -2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -7.321 -6.633 -1.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.120 -5.218 -1.102 1.00 0.00 H new ATOM 737 N VAL A 52 -4.362 -2.590 2.870 1.00 0.00 N ATOM 738 CA VAL A 52 -3.701 -2.994 4.105 1.00 0.00 C ATOM 739 C VAL A 52 -3.871 -4.487 4.357 1.00 0.00 C ATOM 740 O VAL A 52 -4.925 -5.059 4.075 1.00 0.00 O ATOM 741 CB VAL A 52 -4.248 -2.214 5.315 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.594 -2.696 6.601 1.00 0.00 C ATOM 743 CG2 VAL A 52 -4.036 -0.720 5.127 1.00 0.00 C ATOM 0 H VAL A 52 -5.193 -2.015 3.006 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.641 -2.768 3.985 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.320 -2.398 5.389 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.993 -2.133 7.445 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.803 -3.757 6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.516 -2.544 6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.429 -0.185 5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.971 -0.514 5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.557 -0.389 4.228 1.00 0.00 H new ATOM 753 N TYR A 53 -2.828 -5.115 4.889 1.00 0.00 N ATOM 754 CA TYR A 53 -2.861 -6.543 5.177 1.00 0.00 C ATOM 755 C TYR A 53 -2.283 -6.834 6.559 1.00 0.00 C ATOM 756 O TYR A 53 -1.129 -6.514 6.841 1.00 0.00 O ATOM 757 CB TYR A 53 -2.082 -7.318 4.113 1.00 0.00 C ATOM 758 CG TYR A 53 -2.763 -7.345 2.764 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.876 -8.147 2.541 1.00 0.00 C ATOM 760 CD2 TYR A 53 -2.295 -6.568 1.711 1.00 0.00 C ATOM 761 CE1 TYR A 53 -4.501 -8.176 1.310 1.00 0.00 C ATOM 762 CE2 TYR A 53 -2.915 -6.589 0.477 1.00 0.00 C ATOM 763 CZ TYR A 53 -4.017 -7.395 0.281 1.00 0.00 C ATOM 764 OH TYR A 53 -4.638 -7.419 -0.947 1.00 0.00 O ATOM 0 H TYR A 53 -1.949 -4.657 5.129 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.902 -6.866 5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.093 -6.873 4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.934 -8.342 4.457 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.259 -8.758 3.345 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.431 -5.937 1.860 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.364 -8.807 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.539 -5.978 -0.330 1.00 0.00 H new ATOM 0 HH TYR A 53 -5.592 -7.610 -0.828 1.00 0.00 H new ATOM 774 N GLY A 54 -3.095 -7.443 7.418 1.00 0.00 N ATOM 775 CA GLY A 54 -2.648 -7.767 8.759 1.00 0.00 C ATOM 776 C GLY A 54 -2.648 -6.561 9.678 1.00 0.00 C ATOM 777 O GLY A 54 -3.026 -5.463 9.271 1.00 0.00 O ATOM 0 H GLY A 54 -4.055 -7.718 7.208 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.294 -8.539 9.177 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.642 -8.184 8.712 1.00 0.00 H new ATOM 781 N ASP A 55 -2.226 -6.766 10.921 1.00 0.00 N ATOM 782 CA ASP A 55 -2.180 -5.687 11.901 1.00 0.00 C ATOM 783 C ASP A 55 -0.925 -4.840 11.717 1.00 0.00 C ATOM 784 O ASP A 55 -0.121 -5.088 10.817 1.00 0.00 O ATOM 785 CB ASP A 55 -2.224 -6.256 13.320 1.00 0.00 C ATOM 786 CG ASP A 55 -2.865 -5.300 14.307 1.00 0.00 C ATOM 787 OD1 ASP A 55 -3.962 -4.784 14.006 1.00 0.00 O ATOM 788 OD2 ASP A 55 -2.270 -5.069 15.380 1.00 0.00 O ATOM 0 H ASP A 55 -1.911 -7.670 11.274 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.052 -5.051 11.747 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.778 -7.194 13.315 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.210 -6.486 13.648 1.00 0.00 H new ATOM 793 N LYS A 56 -0.762 -3.839 12.576 1.00 0.00 N ATOM 794 CA LYS A 56 0.395 -2.955 12.510 1.00 0.00 C ATOM 795 C LYS A 56 1.483 -3.410 13.477 1.00 0.00 C ATOM 796 O LYS A 56 1.214 -4.144 14.428 1.00 0.00 O ATOM 797 CB LYS A 56 -0.017 -1.516 12.830 1.00 0.00 C ATOM 798 CG LYS A 56 -1.093 -1.415 13.897 1.00 0.00 C ATOM 799 CD LYS A 56 -1.331 0.026 14.315 1.00 0.00 C ATOM 800 CE LYS A 56 -2.430 0.129 15.361 1.00 0.00 C ATOM 801 NZ LYS A 56 -1.909 -0.098 16.738 1.00 0.00 N ATOM 0 H LYS A 56 -1.417 -3.620 13.326 1.00 0.00 H new ATOM 0 HA LYS A 56 0.794 -2.995 11.496 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.861 -0.960 13.158 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.375 -1.038 11.918 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.022 -1.843 13.520 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.800 -2.003 14.767 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.408 0.448 14.713 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.602 0.619 13.442 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.893 1.114 15.306 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.209 -0.602 15.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.689 -0.019 17.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.490 -1.048 16.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.184 0.615 16.957 1.00 0.00 H new ATOM 815 N ASP A 57 2.711 -2.968 13.229 1.00 0.00 N ATOM 816 CA ASP A 57 3.840 -3.328 14.080 1.00 0.00 C ATOM 817 C ASP A 57 3.924 -2.404 15.291 1.00 0.00 C ATOM 818 O ASP A 57 3.140 -1.464 15.422 1.00 0.00 O ATOM 819 CB ASP A 57 5.145 -3.267 13.285 1.00 0.00 C ATOM 820 CG ASP A 57 5.725 -1.868 13.230 1.00 0.00 C ATOM 821 OD1 ASP A 57 5.062 -0.972 12.665 1.00 0.00 O ATOM 822 OD2 ASP A 57 6.841 -1.667 13.753 1.00 0.00 O ATOM 0 H ASP A 57 2.950 -2.360 12.446 1.00 0.00 H new ATOM 0 HA ASP A 57 3.686 -4.348 14.433 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.873 -3.941 13.735 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.966 -3.623 12.270 1.00 0.00 H new ATOM 827 N ALA A 58 4.879 -2.679 16.173 1.00 0.00 N ATOM 828 CA ALA A 58 5.065 -1.872 17.373 1.00 0.00 C ATOM 829 C ALA A 58 5.064 -0.384 17.039 1.00 0.00 C ATOM 830 O ALA A 58 4.424 0.415 17.723 1.00 0.00 O ATOM 831 CB ALA A 58 6.361 -2.256 18.071 1.00 0.00 C ATOM 0 H ALA A 58 5.536 -3.454 16.079 1.00 0.00 H new ATOM 0 HA ALA A 58 4.230 -2.068 18.046 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.487 -1.646 18.965 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.325 -3.309 18.352 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.201 -2.089 17.396 1.00 0.00 H new ATOM 837 N ASP A 59 5.785 -0.018 15.985 1.00 0.00 N ATOM 838 CA ASP A 59 5.866 1.375 15.560 1.00 0.00 C ATOM 839 C ASP A 59 4.479 1.934 15.261 1.00 0.00 C ATOM 840 O ASP A 59 4.211 3.113 15.489 1.00 0.00 O ATOM 841 CB ASP A 59 6.758 1.502 14.324 1.00 0.00 C ATOM 842 CG ASP A 59 7.440 2.854 14.239 1.00 0.00 C ATOM 843 OD1 ASP A 59 6.888 3.833 14.785 1.00 0.00 O ATOM 844 OD2 ASP A 59 8.526 2.933 13.628 1.00 0.00 O ATOM 0 H ASP A 59 6.322 -0.666 15.409 1.00 0.00 H new ATOM 0 HA ASP A 59 6.302 1.953 16.375 1.00 0.00 H new ATOM 0 HB2 ASP A 59 7.514 0.717 14.343 1.00 0.00 H new ATOM 0 HB3 ASP A 59 6.157 1.344 13.428 1.00 0.00 H new ATOM 849 N GLY A 60 3.599 1.078 14.748 1.00 0.00 N ATOM 850 CA GLY A 60 2.251 1.505 14.424 1.00 0.00 C ATOM 851 C GLY A 60 2.047 1.706 12.936 1.00 0.00 C ATOM 852 O GLY A 60 1.227 2.524 12.518 1.00 0.00 O ATOM 0 H GLY A 60 3.797 0.097 14.551 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.541 0.762 14.788 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.033 2.437 14.946 1.00 0.00 H new ATOM 856 N PHE A 61 2.797 0.958 12.132 1.00 0.00 N ATOM 857 CA PHE A 61 2.697 1.060 10.681 1.00 0.00 C ATOM 858 C PHE A 61 1.817 -0.052 10.117 1.00 0.00 C ATOM 859 O PHE A 61 1.546 -1.046 10.791 1.00 0.00 O ATOM 860 CB PHE A 61 4.088 0.996 10.047 1.00 0.00 C ATOM 861 CG PHE A 61 4.823 2.305 10.081 1.00 0.00 C ATOM 862 CD1 PHE A 61 4.323 3.413 9.417 1.00 0.00 C ATOM 863 CD2 PHE A 61 6.015 2.427 10.777 1.00 0.00 C ATOM 864 CE1 PHE A 61 4.998 4.619 9.447 1.00 0.00 C ATOM 865 CE2 PHE A 61 6.694 3.630 10.810 1.00 0.00 C ATOM 866 CZ PHE A 61 6.184 4.728 10.145 1.00 0.00 C ATOM 0 H PHE A 61 3.480 0.275 12.461 1.00 0.00 H new ATOM 0 HA PHE A 61 2.239 2.019 10.440 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.681 0.242 10.566 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.992 0.669 9.012 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.395 3.334 8.870 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.418 1.572 11.300 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.598 5.475 8.925 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.623 3.712 11.355 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.712 5.670 10.171 1.00 0.00 H new ATOM 876 N TYR A 62 1.373 0.123 8.877 1.00 0.00 N ATOM 877 CA TYR A 62 0.522 -0.863 8.223 1.00 0.00 C ATOM 878 C TYR A 62 1.112 -1.289 6.883 1.00 0.00 C ATOM 879 O TYR A 62 1.337 -0.461 6.000 1.00 0.00 O ATOM 880 CB TYR A 62 -0.884 -0.296 8.017 1.00 0.00 C ATOM 881 CG TYR A 62 -1.752 -0.363 9.254 1.00 0.00 C ATOM 882 CD1 TYR A 62 -1.947 -1.564 9.925 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.375 0.775 9.751 1.00 0.00 C ATOM 884 CE1 TYR A 62 -2.739 -1.629 11.055 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.168 0.719 10.881 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.347 -0.486 11.529 1.00 0.00 C ATOM 887 OH TYR A 62 -4.136 -0.547 12.655 1.00 0.00 O ATOM 0 H TYR A 62 1.589 0.939 8.305 1.00 0.00 H new ATOM 0 HA TYR A 62 0.463 -1.740 8.868 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -0.804 0.742 7.695 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.373 -0.843 7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.472 -2.461 9.557 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.237 1.719 9.245 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.881 -2.571 11.565 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.645 1.613 11.255 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.489 0.345 12.856 1.00 0.00 H new ATOM 897 N ARG A 63 1.359 -2.587 6.739 1.00 0.00 N ATOM 898 CA ARG A 63 1.924 -3.125 5.507 1.00 0.00 C ATOM 899 C ARG A 63 0.838 -3.327 4.454 1.00 0.00 C ATOM 900 O ARG A 63 0.212 -4.384 4.389 1.00 0.00 O ATOM 901 CB ARG A 63 2.635 -4.451 5.783 1.00 0.00 C ATOM 902 CG ARG A 63 3.796 -4.727 4.842 1.00 0.00 C ATOM 903 CD ARG A 63 4.377 -6.114 5.067 1.00 0.00 C ATOM 904 NE ARG A 63 5.518 -6.378 4.194 1.00 0.00 N ATOM 905 CZ ARG A 63 6.083 -7.573 4.063 1.00 0.00 C ATOM 906 NH1 ARG A 63 5.616 -8.609 4.746 1.00 0.00 N ATOM 907 NH2 ARG A 63 7.118 -7.734 3.249 1.00 0.00 N ATOM 0 H ARG A 63 1.177 -3.285 7.460 1.00 0.00 H new ATOM 0 HA ARG A 63 2.648 -2.406 5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.003 -4.450 6.809 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.913 -5.264 5.704 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.459 -4.636 3.810 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.573 -3.977 4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.686 -6.213 6.108 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.605 -6.863 4.891 1.00 0.00 H new ATOM 0 HE ARG A 63 5.902 -5.602 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.821 -8.489 5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.052 -9.526 4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 63 7.481 -6.939 2.723 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.551 -8.652 3.150 1.00 0.00 H new ATOM 921 N GLY A 64 0.621 -2.305 3.631 1.00 0.00 N ATOM 922 CA GLY A 64 -0.390 -2.391 2.593 1.00 0.00 C ATOM 923 C GLY A 64 0.200 -2.286 1.201 1.00 0.00 C ATOM 924 O GLY A 64 1.335 -1.844 1.032 1.00 0.00 O ATOM 0 H GLY A 64 1.127 -1.420 3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.924 -3.336 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.122 -1.596 2.735 1.00 0.00 H new ATOM 928 N GLU A 65 -0.574 -2.696 0.200 1.00 0.00 N ATOM 929 CA GLU A 65 -0.120 -2.648 -1.185 1.00 0.00 C ATOM 930 C GLU A 65 -0.896 -1.599 -1.976 1.00 0.00 C ATOM 931 O GLU A 65 -2.119 -1.501 -1.867 1.00 0.00 O ATOM 932 CB GLU A 65 -0.277 -4.020 -1.844 1.00 0.00 C ATOM 933 CG GLU A 65 -0.011 -4.011 -3.340 1.00 0.00 C ATOM 934 CD GLU A 65 -0.761 -5.106 -4.073 1.00 0.00 C ATOM 935 OE1 GLU A 65 -0.564 -6.291 -3.733 1.00 0.00 O ATOM 936 OE2 GLU A 65 -1.545 -4.777 -4.987 1.00 0.00 O ATOM 0 H GLU A 65 -1.517 -3.065 0.323 1.00 0.00 H new ATOM 0 HA GLU A 65 0.934 -2.371 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.405 -4.723 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.288 -4.386 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.297 -3.043 -3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.058 -4.128 -3.516 1.00 0.00 H new ATOM 943 N THR A 66 -0.176 -0.816 -2.773 1.00 0.00 N ATOM 944 CA THR A 66 -0.795 0.227 -3.582 1.00 0.00 C ATOM 945 C THR A 66 0.118 0.650 -4.726 1.00 0.00 C ATOM 946 O THR A 66 1.342 0.554 -4.625 1.00 0.00 O ATOM 947 CB THR A 66 -1.142 1.464 -2.733 1.00 0.00 C ATOM 948 OG1 THR A 66 -2.032 2.321 -3.457 1.00 0.00 O ATOM 949 CG2 THR A 66 0.116 2.232 -2.356 1.00 0.00 C ATOM 0 H THR A 66 0.837 -0.884 -2.876 1.00 0.00 H new ATOM 0 HA THR A 66 -1.714 -0.194 -3.991 1.00 0.00 H new ATOM 0 HB THR A 66 -1.629 1.125 -1.819 1.00 0.00 H new ATOM 0 HG1 THR A 66 -2.956 2.133 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 66 -0.154 3.101 -1.757 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.778 1.586 -1.780 1.00 0.00 H new ATOM 0 HG23 THR A 66 0.627 2.560 -3.261 1.00 0.00 H new ATOM 957 N CYS A 67 -0.483 1.118 -5.815 1.00 0.00 N ATOM 958 CA CYS A 67 0.278 1.557 -6.980 1.00 0.00 C ATOM 959 C CYS A 67 1.356 0.539 -7.339 1.00 0.00 C ATOM 960 O CYS A 67 2.527 0.887 -7.486 1.00 0.00 O ATOM 961 CB CYS A 67 0.916 2.921 -6.714 1.00 0.00 C ATOM 962 SG CYS A 67 1.267 3.875 -8.210 1.00 0.00 S ATOM 0 H CYS A 67 -1.494 1.203 -5.915 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.410 1.644 -7.821 1.00 0.00 H new ATOM 0 HB2 CYS A 67 0.253 3.502 -6.073 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.845 2.775 -6.163 1.00 0.00 H new ATOM 0 HG CYS A 67 1.803 5.013 -7.883 1.00 0.00 H new ATOM 968 N ALA A 68 0.951 -0.719 -7.479 1.00 0.00 N ATOM 969 CA ALA A 68 1.882 -1.787 -7.822 1.00 0.00 C ATOM 970 C ALA A 68 3.091 -1.781 -6.892 1.00 0.00 C ATOM 971 O ALA A 68 4.171 -2.244 -7.260 1.00 0.00 O ATOM 972 CB ALA A 68 2.327 -1.654 -9.271 1.00 0.00 C ATOM 0 H ALA A 68 -0.015 -1.023 -7.360 1.00 0.00 H new ATOM 0 HA ALA A 68 1.366 -2.739 -7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.022 -2.458 -9.513 1.00 0.00 H new ATOM 0 HB2 ALA A 68 1.458 -1.716 -9.926 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.821 -0.693 -9.413 1.00 0.00 H new ATOM 978 N ARG A 69 2.902 -1.254 -5.687 1.00 0.00 N ATOM 979 CA ARG A 69 3.978 -1.187 -4.706 1.00 0.00 C ATOM 980 C ARG A 69 3.593 -1.922 -3.425 1.00 0.00 C ATOM 981 O ARG A 69 2.527 -2.533 -3.344 1.00 0.00 O ATOM 982 CB ARG A 69 4.316 0.271 -4.388 1.00 0.00 C ATOM 983 CG ARG A 69 5.775 0.492 -4.022 1.00 0.00 C ATOM 984 CD ARG A 69 6.252 1.873 -4.443 1.00 0.00 C ATOM 985 NE ARG A 69 7.640 2.113 -4.059 1.00 0.00 N ATOM 986 CZ ARG A 69 8.212 3.312 -4.083 1.00 0.00 C ATOM 987 NH1 ARG A 69 7.519 4.373 -4.471 1.00 0.00 N ATOM 988 NH2 ARG A 69 9.481 3.450 -3.718 1.00 0.00 N ATOM 0 H ARG A 69 2.014 -0.867 -5.367 1.00 0.00 H new ATOM 0 HA ARG A 69 4.856 -1.672 -5.133 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.069 0.889 -5.251 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.688 0.609 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 69 5.903 0.374 -2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 69 6.391 -0.269 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.152 1.977 -5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.614 2.631 -3.989 1.00 0.00 H new ATOM 0 HE ARG A 69 8.201 1.317 -3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.544 4.270 -4.752 1.00 0.00 H new ATOM 0 HH12 ARG A 69 7.961 5.292 -4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 69 10.017 2.635 -3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.920 4.371 -3.737 1.00 0.00 H new ATOM 1002 N LEU A 70 4.467 -1.858 -2.427 1.00 0.00 N ATOM 1003 CA LEU A 70 4.219 -2.517 -1.149 1.00 0.00 C ATOM 1004 C LEU A 70 5.225 -2.062 -0.097 1.00 0.00 C ATOM 1005 O LEU A 70 6.421 -2.323 -0.213 1.00 0.00 O ATOM 1006 CB LEU A 70 4.289 -4.036 -1.315 1.00 0.00 C ATOM 1007 CG LEU A 70 3.886 -4.864 -0.094 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.432 -4.607 0.269 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.119 -6.345 -0.354 1.00 0.00 C ATOM 0 H LEU A 70 5.354 -1.357 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 70 3.220 -2.240 -0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.648 -4.320 -2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.309 -4.305 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 70 4.508 -4.561 0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.163 -5.205 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.296 -3.550 0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.793 -4.882 -0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.827 -6.919 0.525 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.523 -6.662 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.175 -6.516 -0.564 1.00 0.00 H new ATOM 1021 N GLY A 71 4.730 -1.380 0.932 1.00 0.00 N ATOM 1022 CA GLY A 71 5.599 -0.901 1.991 1.00 0.00 C ATOM 1023 C GLY A 71 4.864 -0.715 3.304 1.00 0.00 C ATOM 1024 O GLY A 71 3.948 -1.474 3.624 1.00 0.00 O ATOM 0 H GLY A 71 3.743 -1.151 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.417 -1.607 2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.045 0.047 1.690 1.00 0.00 H new ATOM 1028 N LEU A 72 5.266 0.295 4.067 1.00 0.00 N ATOM 1029 CA LEU A 72 4.641 0.577 5.355 1.00 0.00 C ATOM 1030 C LEU A 72 3.885 1.901 5.314 1.00 0.00 C ATOM 1031 O LEU A 72 4.376 2.891 4.770 1.00 0.00 O ATOM 1032 CB LEU A 72 5.698 0.614 6.460 1.00 0.00 C ATOM 1033 CG LEU A 72 6.554 -0.643 6.612 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.706 -0.392 7.573 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.705 -1.813 7.089 1.00 0.00 C ATOM 0 H LEU A 72 6.022 0.933 3.817 1.00 0.00 H new ATOM 0 HA LEU A 72 3.929 -0.221 5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.360 1.460 6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.196 0.805 7.409 1.00 0.00 H new ATOM 0 HG LEU A 72 6.970 -0.895 5.637 1.00 0.00 H new ATOM 0 HD11 LEU A 72 8.304 -1.298 7.668 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.330 0.416 7.190 1.00 0.00 H new ATOM 0 HD13 LEU A 72 7.311 -0.114 8.550 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.331 -2.699 7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 72 5.260 -1.570 8.054 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.915 -2.009 6.364 1.00 0.00 H new ATOM 1047 N ILE A 73 2.689 1.912 5.893 1.00 0.00 N ATOM 1048 CA ILE A 73 1.867 3.115 5.926 1.00 0.00 C ATOM 1049 C ILE A 73 1.623 3.575 7.359 1.00 0.00 C ATOM 1050 O ILE A 73 1.260 2.791 8.236 1.00 0.00 O ATOM 1051 CB ILE A 73 0.511 2.889 5.232 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.720 2.516 3.763 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.358 4.132 5.351 1.00 0.00 C ATOM 1054 CD1 ILE A 73 0.915 1.033 3.538 1.00 0.00 C ATOM 0 H ILE A 73 2.268 1.101 6.346 1.00 0.00 H new ATOM 0 HA ILE A 73 2.416 3.888 5.388 1.00 0.00 H new ATOM 0 HB ILE A 73 -0.000 2.063 5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.141 2.853 3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.590 3.051 3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.313 3.957 4.856 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.531 4.356 6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 73 0.146 4.975 4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.057 0.842 2.474 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.793 0.694 4.088 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.036 0.493 3.889 1.00 0.00 H new ATOM 1066 N PRO A 74 1.824 4.878 7.604 1.00 0.00 N ATOM 1067 CA PRO A 74 1.628 5.474 8.929 1.00 0.00 C ATOM 1068 C PRO A 74 0.158 5.524 9.331 1.00 0.00 C ATOM 1069 O PRO A 74 -0.673 6.077 8.611 1.00 0.00 O ATOM 1070 CB PRO A 74 2.188 6.889 8.768 1.00 0.00 C ATOM 1071 CG PRO A 74 2.060 7.184 7.313 1.00 0.00 C ATOM 1072 CD PRO A 74 2.256 5.871 6.606 1.00 0.00 C ATOM 0 HA PRO A 74 2.116 4.895 9.713 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.629 7.607 9.368 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.227 6.943 9.093 1.00 0.00 H new ATOM 0 HG2 PRO A 74 1.082 7.608 7.085 1.00 0.00 H new ATOM 0 HG3 PRO A 74 2.805 7.913 6.996 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.659 5.812 5.696 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.296 5.722 6.315 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.155 4.944 10.485 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.526 4.923 10.983 1.00 0.00 C ATOM 1082 C CYS A 75 -1.947 6.304 11.473 1.00 0.00 C ATOM 1083 O CYS A 75 -3.122 6.544 11.747 1.00 0.00 O ATOM 1084 CB CYS A 75 -1.664 3.903 12.114 1.00 0.00 C ATOM 1085 SG CYS A 75 -3.347 3.734 12.753 1.00 0.00 S ATOM 0 H CYS A 75 0.522 4.482 11.093 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.181 4.634 10.161 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.323 2.931 11.756 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.003 4.191 12.932 1.00 0.00 H new ATOM 0 HG CYS A 75 -3.989 4.852 12.585 1.00 0.00 H new ATOM 1091 N ASN A 76 -0.980 7.209 11.582 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.250 8.566 12.042 1.00 0.00 C ATOM 1093 C ASN A 76 -1.720 9.448 10.889 1.00 0.00 C ATOM 1094 O ASN A 76 -2.229 10.548 11.103 1.00 0.00 O ATOM 1095 CB ASN A 76 0.002 9.169 12.682 1.00 0.00 C ATOM 1096 CG ASN A 76 0.901 9.847 11.667 1.00 0.00 C ATOM 1097 OD1 ASN A 76 0.505 11.035 11.226 1.00 0.00 O flip ATOM 1098 ND2 ASN A 76 1.940 9.308 11.284 1.00 0.00 N flip ATOM 0 H ASN A 76 -0.002 7.027 11.358 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.044 8.519 12.787 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -0.294 9.893 13.441 1.00 0.00 H new ATOM 0 HB3 ASN A 76 0.561 8.384 13.191 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.205 8.394 11.650 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.535 9.776 10.601 1.00 0.00 H new ATOM 1105 N MET A 77 -1.546 8.956 9.666 1.00 0.00 N ATOM 1106 CA MET A 77 -1.954 9.698 8.479 1.00 0.00 C ATOM 1107 C MET A 77 -3.212 9.092 7.865 1.00 0.00 C ATOM 1108 O MET A 77 -4.301 9.657 7.971 1.00 0.00 O ATOM 1109 CB MET A 77 -0.825 9.712 7.447 1.00 0.00 C ATOM 1110 CG MET A 77 0.441 10.395 7.941 1.00 0.00 C ATOM 1111 SD MET A 77 0.409 12.181 7.689 1.00 0.00 S ATOM 1112 CE MET A 77 0.796 12.284 5.944 1.00 0.00 C ATOM 0 H MET A 77 -1.125 8.047 9.472 1.00 0.00 H new ATOM 0 HA MET A 77 -2.175 10.722 8.779 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.588 8.686 7.165 1.00 0.00 H new ATOM 0 HB3 MET A 77 -1.173 10.218 6.546 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.573 10.184 9.002 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.303 9.974 7.423 1.00 0.00 H new ATOM 0 HE1 MET A 77 0.813 13.330 5.636 1.00 0.00 H new ATOM 0 HE2 MET A 77 1.772 11.836 5.761 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.038 11.750 5.371 1.00 0.00 H new ATOM 1122 N VAL A 78 -3.055 7.939 7.222 1.00 0.00 N ATOM 1123 CA VAL A 78 -4.179 7.257 6.592 1.00 0.00 C ATOM 1124 C VAL A 78 -5.305 7.015 7.590 1.00 0.00 C ATOM 1125 O VAL A 78 -5.136 7.212 8.793 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.747 5.909 5.985 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.731 6.123 4.874 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.186 4.995 7.063 1.00 0.00 C ATOM 0 H VAL A 78 -2.161 7.458 7.124 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.538 7.908 5.795 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.624 5.428 5.553 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.438 5.159 4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.173 6.737 4.090 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.852 6.626 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.886 4.047 6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.320 5.468 7.527 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.949 4.814 7.820 1.00 0.00 H new ATOM 1138 N SER A 79 -6.457 6.587 7.082 1.00 0.00 N ATOM 1139 CA SER A 79 -7.614 6.321 7.929 1.00 0.00 C ATOM 1140 C SER A 79 -8.472 5.204 7.342 1.00 0.00 C ATOM 1141 O SER A 79 -8.401 4.917 6.147 1.00 0.00 O ATOM 1142 CB SER A 79 -8.452 7.590 8.095 1.00 0.00 C ATOM 1143 OG SER A 79 -9.195 7.555 9.302 1.00 0.00 O ATOM 0 H SER A 79 -6.614 6.417 6.089 1.00 0.00 H new ATOM 0 HA SER A 79 -7.253 6.002 8.907 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.800 8.464 8.091 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.131 7.695 7.249 1.00 0.00 H new ATOM 0 HG SER A 79 -9.721 8.378 9.386 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.281 4.579 8.191 1.00 0.00 N ATOM 1150 CA GLU A 80 -10.152 3.493 7.757 1.00 0.00 C ATOM 1151 C GLU A 80 -11.406 4.039 7.080 1.00 0.00 C ATOM 1152 O GLU A 80 -11.893 5.115 7.429 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.542 2.616 8.948 1.00 0.00 C ATOM 1154 CG GLU A 80 -11.383 1.410 8.565 1.00 0.00 C ATOM 1155 CD GLU A 80 -10.542 0.191 8.240 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -9.820 -0.289 9.139 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -10.606 -0.283 7.086 1.00 0.00 O ATOM 0 H GLU A 80 -9.352 4.806 9.183 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.604 2.888 7.034 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.636 2.273 9.448 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -11.094 3.220 9.668 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.062 1.171 9.384 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -12.000 1.661 7.702 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.922 3.290 6.112 1.00 0.00 N ATOM 1165 CA ILE A 81 -13.119 3.698 5.387 1.00 0.00 C ATOM 1166 C ILE A 81 -14.333 2.890 5.831 1.00 0.00 C ATOM 1167 O ILE A 81 -14.213 1.720 6.192 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.938 3.537 3.866 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.490 3.830 3.469 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -13.894 4.455 3.119 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -11.229 3.685 1.986 1.00 0.00 C ATOM 0 H ILE A 81 -11.530 2.398 5.811 1.00 0.00 H new ATOM 0 HA ILE A 81 -13.283 4.751 5.616 1.00 0.00 H new ATOM 0 HB ILE A 81 -13.168 2.507 3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.235 4.844 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.829 3.156 4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.754 4.330 2.045 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.921 4.203 3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -13.693 5.491 3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -10.183 3.908 1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -11.452 2.664 1.675 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -11.864 4.379 1.435 1.00 0.00 H new