USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=14 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 :FLIP amide:sc= 0.18 F(o=-1.7,f=0.91) USER MOD Set 1.2: A 66 THR OG1 : rot -146:sc= 0.727 USER MOD Single : A 26 TYR OH : rot -63:sc= -0.502 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 31 MET CE :methyl -172:sc= -0.198 (180deg=-0.266) USER MOD Single : A 32 SER OG : rot -119:sc= -0.752 USER MOD Single : A 34 ASN : amide:sc= -3.18! C(o=-3.2!,f=-3.3!) USER MOD Single : A 45 LYS NZ :NH3+ -127:sc= 1.04 (180deg=-0.234) USER MOD Single : A 51 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0587) USER MOD Single : A 53 TYR OH : rot 180:sc=-0.00679 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 -14:sc= 0.57 USER MOD Single : A 76 ASN : amide:sc= -0.0274 K(o=-0.027,f=-1.3) USER MOD Single : A 77 MET CE :methyl 146:sc= -1.55 (180deg=-3.42!) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.688 -7.564 2.745 1.00 0.00 N ATOM 187 CA ALA A 17 -7.670 -6.521 2.750 1.00 0.00 C ATOM 188 C ALA A 17 -8.260 -5.180 3.173 1.00 0.00 C ATOM 189 O ALA A 17 -8.910 -4.499 2.379 1.00 0.00 O ATOM 190 CB ALA A 17 -7.024 -6.406 1.377 1.00 0.00 C ATOM 0 HA ALA A 17 -6.906 -6.798 3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.266 -5.623 1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.558 -7.356 1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.784 -6.157 0.637 1.00 0.00 H new ATOM 196 N ARG A 18 -8.030 -4.806 4.427 1.00 0.00 N ATOM 197 CA ARG A 18 -8.541 -3.547 4.955 1.00 0.00 C ATOM 198 C ARG A 18 -8.183 -2.385 4.033 1.00 0.00 C ATOM 199 O ARG A 18 -7.014 -2.181 3.702 1.00 0.00 O ATOM 200 CB ARG A 18 -7.981 -3.292 6.356 1.00 0.00 C ATOM 201 CG ARG A 18 -8.322 -4.385 7.356 1.00 0.00 C ATOM 202 CD ARG A 18 -7.878 -4.011 8.762 1.00 0.00 C ATOM 203 NE ARG A 18 -6.450 -3.712 8.824 1.00 0.00 N ATOM 204 CZ ARG A 18 -5.817 -3.378 9.943 1.00 0.00 C ATOM 205 NH1 ARG A 18 -6.483 -3.300 11.087 1.00 0.00 N ATOM 206 NH2 ARG A 18 -4.516 -3.120 9.919 1.00 0.00 N ATOM 0 H ARG A 18 -7.493 -5.357 5.097 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.627 -3.621 5.013 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.897 -3.194 6.293 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.366 -2.341 6.724 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.397 -4.564 7.348 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.841 -5.316 7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.445 -3.145 9.103 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.107 -4.830 9.444 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.909 -3.762 7.961 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.484 -3.497 11.109 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.995 -3.043 11.945 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.001 -3.178 9.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.031 -2.864 10.779 1.00 0.00 H new ATOM 220 N ILE A 19 -9.195 -1.629 3.622 1.00 0.00 N ATOM 221 CA ILE A 19 -8.986 -0.488 2.739 1.00 0.00 C ATOM 222 C ILE A 19 -8.774 0.794 3.538 1.00 0.00 C ATOM 223 O ILE A 19 -9.604 1.164 4.369 1.00 0.00 O ATOM 224 CB ILE A 19 -10.176 -0.292 1.781 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.479 -1.595 1.038 1.00 0.00 C ATOM 226 CG2 ILE A 19 -9.884 0.831 0.797 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.289 -2.156 0.292 1.00 0.00 C ATOM 0 H ILE A 19 -10.168 -1.786 3.886 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.091 -0.701 2.154 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.054 -0.016 2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.832 -2.338 1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.291 -1.421 0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.734 0.958 0.127 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.712 1.758 1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.997 0.583 0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.577 -3.079 -0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.948 -1.431 -0.447 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.483 -2.362 0.996 1.00 0.00 H new ATOM 239 N PHE A 20 -7.659 1.469 3.279 1.00 0.00 N ATOM 240 CA PHE A 20 -7.339 2.710 3.973 1.00 0.00 C ATOM 241 C PHE A 20 -7.089 3.840 2.979 1.00 0.00 C ATOM 242 O PHE A 20 -6.353 3.675 2.005 1.00 0.00 O ATOM 243 CB PHE A 20 -6.109 2.519 4.864 1.00 0.00 C ATOM 244 CG PHE A 20 -6.437 2.000 6.235 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.125 0.808 6.393 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.058 2.706 7.366 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.429 0.328 7.653 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.358 2.230 8.628 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.045 1.041 8.772 1.00 0.00 C ATOM 0 H PHE A 20 -6.962 1.177 2.594 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.192 2.979 4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.421 1.827 4.377 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.588 3.472 4.960 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.427 0.247 5.521 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.523 3.638 7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.966 -0.603 7.762 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.055 2.788 9.502 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.282 0.669 9.758 1.00 0.00 H new ATOM 259 N VAL A 21 -7.708 4.990 3.230 1.00 0.00 N ATOM 260 CA VAL A 21 -7.553 6.148 2.358 1.00 0.00 C ATOM 261 C VAL A 21 -6.563 7.148 2.944 1.00 0.00 C ATOM 262 O VAL A 21 -6.525 7.363 4.155 1.00 0.00 O ATOM 263 CB VAL A 21 -8.901 6.855 2.121 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.234 7.776 3.285 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.873 7.628 0.811 1.00 0.00 C ATOM 0 H VAL A 21 -8.321 5.144 4.030 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.172 5.780 1.406 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.682 6.097 2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.190 8.266 3.099 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.298 7.193 4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.453 8.530 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.833 8.121 0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.082 8.377 0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.684 6.940 -0.013 1.00 0.00 H new ATOM 275 N ALA A 22 -5.763 7.758 2.075 1.00 0.00 N ATOM 276 CA ALA A 22 -4.774 8.738 2.506 1.00 0.00 C ATOM 277 C ALA A 22 -5.430 10.078 2.822 1.00 0.00 C ATOM 278 O ALA A 22 -6.258 10.572 2.056 1.00 0.00 O ATOM 279 CB ALA A 22 -3.704 8.912 1.438 1.00 0.00 C ATOM 0 H ALA A 22 -5.781 7.591 1.069 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.306 8.368 3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.972 9.647 1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.207 7.958 1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.166 9.256 0.513 1.00 0.00 H new ATOM 285 N LEU A 23 -5.056 10.661 3.956 1.00 0.00 N ATOM 286 CA LEU A 23 -5.609 11.944 4.375 1.00 0.00 C ATOM 287 C LEU A 23 -4.769 13.100 3.840 1.00 0.00 C ATOM 288 O LEU A 23 -5.282 14.191 3.591 1.00 0.00 O ATOM 289 CB LEU A 23 -5.684 12.016 5.901 1.00 0.00 C ATOM 290 CG LEU A 23 -6.538 10.946 6.583 1.00 0.00 C ATOM 291 CD1 LEU A 23 -6.636 11.213 8.077 1.00 0.00 C ATOM 292 CD2 LEU A 23 -7.924 10.892 5.957 1.00 0.00 C ATOM 0 H LEU A 23 -4.372 10.266 4.601 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.615 12.030 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.671 11.951 6.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.073 12.995 6.180 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.058 9.978 6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.247 10.442 8.545 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.638 11.201 8.515 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.093 12.189 8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.518 10.125 6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.412 11.860 6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.836 10.652 4.897 1.00 0.00 H new ATOM 304 N PHE A 24 -3.475 12.852 3.665 1.00 0.00 N ATOM 305 CA PHE A 24 -2.564 13.871 3.159 1.00 0.00 C ATOM 306 C PHE A 24 -1.411 13.235 2.388 1.00 0.00 C ATOM 307 O PHE A 24 -1.082 12.067 2.595 1.00 0.00 O ATOM 308 CB PHE A 24 -2.017 14.715 4.312 1.00 0.00 C ATOM 309 CG PHE A 24 -3.025 14.974 5.395 1.00 0.00 C ATOM 310 CD1 PHE A 24 -3.226 14.051 6.408 1.00 0.00 C ATOM 311 CD2 PHE A 24 -3.771 16.142 5.401 1.00 0.00 C ATOM 312 CE1 PHE A 24 -4.153 14.286 7.406 1.00 0.00 C ATOM 313 CE2 PHE A 24 -4.699 16.384 6.396 1.00 0.00 C ATOM 314 CZ PHE A 24 -4.890 15.455 7.400 1.00 0.00 C ATOM 0 H PHE A 24 -3.034 11.954 3.866 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.121 14.515 2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.153 14.210 4.744 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.665 15.669 3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.651 13.137 6.418 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.625 16.872 4.619 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.301 13.557 8.189 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.274 17.298 6.389 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.614 15.642 8.179 1.00 0.00 H new ATOM 324 N ASP A 25 -0.802 14.012 1.499 1.00 0.00 N ATOM 325 CA ASP A 25 0.315 13.526 0.697 1.00 0.00 C ATOM 326 C ASP A 25 1.465 13.067 1.588 1.00 0.00 C ATOM 327 O ASP A 25 1.810 13.731 2.565 1.00 0.00 O ATOM 328 CB ASP A 25 0.799 14.618 -0.258 1.00 0.00 C ATOM 329 CG ASP A 25 -0.347 15.387 -0.886 1.00 0.00 C ATOM 330 OD1 ASP A 25 -1.043 16.121 -0.153 1.00 0.00 O ATOM 331 OD2 ASP A 25 -0.549 15.255 -2.111 1.00 0.00 O ATOM 0 H ASP A 25 -1.063 14.981 1.316 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.033 12.673 0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.444 15.310 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.404 14.167 -1.044 1.00 0.00 H new ATOM 336 N TYR A 26 2.053 11.926 1.245 1.00 0.00 N ATOM 337 CA TYR A 26 3.162 11.376 2.016 1.00 0.00 C ATOM 338 C TYR A 26 4.395 11.186 1.138 1.00 0.00 C ATOM 339 O TYR A 26 4.342 10.506 0.113 1.00 0.00 O ATOM 340 CB TYR A 26 2.760 10.041 2.646 1.00 0.00 C ATOM 341 CG TYR A 26 3.870 9.386 3.436 1.00 0.00 C ATOM 342 CD1 TYR A 26 4.867 10.147 4.033 1.00 0.00 C ATOM 343 CD2 TYR A 26 3.920 8.006 3.587 1.00 0.00 C ATOM 344 CE1 TYR A 26 5.883 9.552 4.756 1.00 0.00 C ATOM 345 CE2 TYR A 26 4.932 7.402 4.309 1.00 0.00 C ATOM 346 CZ TYR A 26 5.911 8.180 4.891 1.00 0.00 C ATOM 347 OH TYR A 26 6.921 7.584 5.611 1.00 0.00 O ATOM 0 H TYR A 26 1.780 11.364 0.438 1.00 0.00 H new ATOM 0 HA TYR A 26 3.408 12.084 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.904 10.201 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.435 9.361 1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.848 11.222 3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.155 7.394 3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.651 10.158 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.956 6.328 4.417 1.00 0.00 H new ATOM 0 HH TYR A 26 7.780 7.755 5.172 1.00 0.00 H new ATOM 357 N ASP A 27 5.504 11.792 1.548 1.00 0.00 N ATOM 358 CA ASP A 27 6.752 11.689 0.801 1.00 0.00 C ATOM 359 C ASP A 27 7.881 11.188 1.695 1.00 0.00 C ATOM 360 O ASP A 27 8.530 11.955 2.407 1.00 0.00 O ATOM 361 CB ASP A 27 7.124 13.045 0.200 1.00 0.00 C ATOM 362 CG ASP A 27 6.131 13.506 -0.849 1.00 0.00 C ATOM 363 OD1 ASP A 27 5.332 12.669 -1.317 1.00 0.00 O ATOM 364 OD2 ASP A 27 6.153 14.705 -1.201 1.00 0.00 O ATOM 0 H ASP A 27 5.564 12.360 2.393 1.00 0.00 H new ATOM 0 HA ASP A 27 6.606 10.970 -0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.179 13.789 0.995 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.116 12.981 -0.247 1.00 0.00 H new ATOM 369 N PRO A 28 8.123 9.869 1.661 1.00 0.00 N ATOM 370 CA PRO A 28 9.174 9.236 2.463 1.00 0.00 C ATOM 371 C PRO A 28 10.573 9.604 1.981 1.00 0.00 C ATOM 372 O PRO A 28 11.566 9.317 2.650 1.00 0.00 O ATOM 373 CB PRO A 28 8.917 7.739 2.267 1.00 0.00 C ATOM 374 CG PRO A 28 8.216 7.644 0.955 1.00 0.00 C ATOM 375 CD PRO A 28 7.389 8.895 0.836 1.00 0.00 C ATOM 0 HA PRO A 28 9.140 9.556 3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.850 7.175 2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.306 7.333 3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.931 7.569 0.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.587 6.755 0.912 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.308 9.226 -0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.374 8.742 1.203 1.00 0.00 H new ATOM 383 N LEU A 29 10.643 10.240 0.817 1.00 0.00 N ATOM 384 CA LEU A 29 11.922 10.648 0.245 1.00 0.00 C ATOM 385 C LEU A 29 12.399 11.960 0.859 1.00 0.00 C ATOM 386 O LEU A 29 13.600 12.191 1.002 1.00 0.00 O ATOM 387 CB LEU A 29 11.799 10.797 -1.273 1.00 0.00 C ATOM 388 CG LEU A 29 11.105 9.649 -2.006 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.312 9.772 -3.508 1.00 0.00 C ATOM 390 CD2 LEU A 29 11.617 8.307 -1.503 1.00 0.00 C ATOM 0 H LEU A 29 9.830 10.484 0.251 1.00 0.00 H new ATOM 0 HA LEU A 29 12.656 9.875 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.256 11.718 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.800 10.915 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 29 10.036 9.707 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.811 8.946 -4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.895 10.717 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.378 9.741 -3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.112 7.502 -2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.691 8.239 -1.676 1.00 0.00 H new ATOM 0 HD23 LEU A 29 11.416 8.218 -0.436 1.00 0.00 H new ATOM 402 N THR A 30 11.450 12.817 1.224 1.00 0.00 N ATOM 403 CA THR A 30 11.773 14.105 1.824 1.00 0.00 C ATOM 404 C THR A 30 11.409 14.128 3.304 1.00 0.00 C ATOM 405 O THR A 30 12.188 14.592 4.137 1.00 0.00 O ATOM 406 CB THR A 30 11.043 15.257 1.109 1.00 0.00 C ATOM 407 OG1 THR A 30 9.637 15.186 1.375 1.00 0.00 O ATOM 408 CG2 THR A 30 11.283 15.201 -0.392 1.00 0.00 C ATOM 0 H THR A 30 10.451 12.642 1.114 1.00 0.00 H new ATOM 0 HA THR A 30 12.849 14.244 1.715 1.00 0.00 H new ATOM 0 HB THR A 30 11.438 16.199 1.489 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.180 15.923 0.918 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.757 16.025 -0.875 1.00 0.00 H new ATOM 0 HG22 THR A 30 12.351 15.284 -0.593 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.913 14.254 -0.785 1.00 0.00 H new ATOM 416 N MET A 31 10.222 13.625 3.625 1.00 0.00 N ATOM 417 CA MET A 31 9.756 13.587 5.006 1.00 0.00 C ATOM 418 C MET A 31 10.691 12.749 5.873 1.00 0.00 C ATOM 419 O MET A 31 11.293 13.253 6.821 1.00 0.00 O ATOM 420 CB MET A 31 8.336 13.022 5.073 1.00 0.00 C ATOM 421 CG MET A 31 7.306 13.878 4.354 1.00 0.00 C ATOM 422 SD MET A 31 5.624 13.565 4.923 1.00 0.00 S ATOM 423 CE MET A 31 4.687 14.581 3.783 1.00 0.00 C ATOM 0 H MET A 31 9.565 13.238 2.947 1.00 0.00 H new ATOM 0 HA MET A 31 9.751 14.607 5.389 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.331 12.022 4.640 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.044 12.918 6.118 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.546 14.931 4.503 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.364 13.687 3.283 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.642 14.607 4.093 1.00 0.00 H new ATOM 0 HE2 MET A 31 5.091 15.593 3.782 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.757 14.161 2.779 1.00 0.00 H new ATOM 433 N SER A 32 10.808 11.468 5.540 1.00 0.00 N ATOM 434 CA SER A 32 11.667 10.559 6.291 1.00 0.00 C ATOM 435 C SER A 32 13.042 11.179 6.524 1.00 0.00 C ATOM 436 O SER A 32 13.596 11.865 5.664 1.00 0.00 O ATOM 437 CB SER A 32 11.814 9.230 5.546 1.00 0.00 C ATOM 438 OG SER A 32 12.318 8.219 6.401 1.00 0.00 O ATOM 0 H SER A 32 10.319 11.036 4.756 1.00 0.00 H new ATOM 0 HA SER A 32 11.201 10.375 7.259 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.847 8.924 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.484 9.358 4.695 1.00 0.00 H new ATOM 0 HG SER A 32 13.174 7.892 6.052 1.00 0.00 H new ATOM 444 N PRO A 33 13.607 10.932 7.715 1.00 0.00 N ATOM 445 CA PRO A 33 14.923 11.456 8.090 1.00 0.00 C ATOM 446 C PRO A 33 16.054 10.796 7.308 1.00 0.00 C ATOM 447 O PRO A 33 17.177 11.297 7.282 1.00 0.00 O ATOM 448 CB PRO A 33 15.031 11.112 9.578 1.00 0.00 C ATOM 449 CG PRO A 33 14.134 9.936 9.761 1.00 0.00 C ATOM 450 CD PRO A 33 13.004 10.123 8.787 1.00 0.00 C ATOM 0 HA PRO A 33 15.013 12.521 7.877 1.00 0.00 H new ATOM 0 HB2 PRO A 33 16.058 10.874 9.856 1.00 0.00 H new ATOM 0 HB3 PRO A 33 14.718 11.949 10.202 1.00 0.00 H new ATOM 0 HG2 PRO A 33 14.666 9.005 9.567 1.00 0.00 H new ATOM 0 HG3 PRO A 33 13.763 9.884 10.784 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.636 9.168 8.411 1.00 0.00 H new ATOM 0 HD3 PRO A 33 12.157 10.633 9.247 1.00 0.00 H new ATOM 458 N ASN A 34 15.749 9.670 6.671 1.00 0.00 N ATOM 459 CA ASN A 34 16.740 8.942 5.888 1.00 0.00 C ATOM 460 C ASN A 34 16.077 8.175 4.748 1.00 0.00 C ATOM 461 O ASN A 34 15.004 7.590 4.903 1.00 0.00 O ATOM 462 CB ASN A 34 17.519 7.976 6.783 1.00 0.00 C ATOM 463 CG ASN A 34 18.874 7.617 6.205 1.00 0.00 C ATOM 464 OD1 ASN A 34 19.754 8.469 6.082 1.00 0.00 O ATOM 465 ND2 ASN A 34 19.047 6.350 5.846 1.00 0.00 N ATOM 0 H ASN A 34 14.823 9.242 6.682 1.00 0.00 H new ATOM 0 HA ASN A 34 17.432 9.667 5.460 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.654 8.426 7.767 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.935 7.066 6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 34 19.938 6.049 5.450 1.00 0.00 H new ATOM 0 HD22 ASN A 34 18.289 5.678 5.966 1.00 0.00 H new ATOM 472 N PRO A 35 16.729 8.175 3.576 1.00 0.00 N ATOM 473 CA PRO A 35 16.221 7.482 2.388 1.00 0.00 C ATOM 474 C PRO A 35 16.279 5.965 2.532 1.00 0.00 C ATOM 475 O PRO A 35 15.301 5.269 2.264 1.00 0.00 O ATOM 476 CB PRO A 35 17.163 7.950 1.276 1.00 0.00 C ATOM 477 CG PRO A 35 18.425 8.317 1.977 1.00 0.00 C ATOM 478 CD PRO A 35 18.012 8.850 3.321 1.00 0.00 C ATOM 0 HA PRO A 35 15.171 7.709 2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 35 17.332 7.161 0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 35 16.747 8.802 0.738 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.078 7.451 2.085 1.00 0.00 H new ATOM 0 HG3 PRO A 35 18.980 9.067 1.414 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.749 8.616 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 35 17.900 9.934 3.306 1.00 0.00 H new ATOM 486 N ASP A 36 17.432 5.460 2.958 1.00 0.00 N ATOM 487 CA ASP A 36 17.617 4.025 3.140 1.00 0.00 C ATOM 488 C ASP A 36 16.447 3.419 3.909 1.00 0.00 C ATOM 489 O ASP A 36 15.810 2.474 3.445 1.00 0.00 O ATOM 490 CB ASP A 36 18.927 3.748 3.878 1.00 0.00 C ATOM 491 CG ASP A 36 19.390 2.313 3.718 1.00 0.00 C ATOM 492 OD1 ASP A 36 19.058 1.695 2.685 1.00 0.00 O ATOM 493 OD2 ASP A 36 20.082 1.807 4.626 1.00 0.00 O ATOM 0 H ASP A 36 18.252 6.023 3.184 1.00 0.00 H new ATOM 0 HA ASP A 36 17.659 3.561 2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 36 19.700 4.420 3.505 1.00 0.00 H new ATOM 0 HB3 ASP A 36 18.797 3.969 4.937 1.00 0.00 H new ATOM 498 N ALA A 37 16.171 3.970 5.086 1.00 0.00 N ATOM 499 CA ALA A 37 15.078 3.484 5.919 1.00 0.00 C ATOM 500 C ALA A 37 13.725 3.853 5.319 1.00 0.00 C ATOM 501 O ALA A 37 12.697 3.285 5.686 1.00 0.00 O ATOM 502 CB ALA A 37 15.201 4.041 7.330 1.00 0.00 C ATOM 0 H ALA A 37 16.689 4.753 5.484 1.00 0.00 H new ATOM 0 HA ALA A 37 15.143 2.397 5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 37 14.378 3.670 7.941 1.00 0.00 H new ATOM 0 HB2 ALA A 37 16.148 3.723 7.765 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.165 5.130 7.296 1.00 0.00 H new ATOM 508 N ALA A 38 13.734 4.809 4.396 1.00 0.00 N ATOM 509 CA ALA A 38 12.507 5.253 3.744 1.00 0.00 C ATOM 510 C ALA A 38 11.948 4.168 2.830 1.00 0.00 C ATOM 511 O ALA A 38 10.737 4.077 2.629 1.00 0.00 O ATOM 512 CB ALA A 38 12.760 6.530 2.957 1.00 0.00 C ATOM 0 H ALA A 38 14.577 5.291 4.083 1.00 0.00 H new ATOM 0 HA ALA A 38 11.767 5.457 4.518 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.836 6.850 2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 38 13.106 7.312 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.519 6.345 2.197 1.00 0.00 H new ATOM 518 N GLU A 39 12.837 3.348 2.279 1.00 0.00 N ATOM 519 CA GLU A 39 12.430 2.270 1.385 1.00 0.00 C ATOM 520 C GLU A 39 11.352 1.405 2.031 1.00 0.00 C ATOM 521 O GLU A 39 10.430 0.941 1.361 1.00 0.00 O ATOM 522 CB GLU A 39 13.636 1.406 1.010 1.00 0.00 C ATOM 523 CG GLU A 39 14.385 1.906 -0.214 1.00 0.00 C ATOM 524 CD GLU A 39 13.796 1.385 -1.511 1.00 0.00 C ATOM 525 OE1 GLU A 39 12.585 1.589 -1.736 1.00 0.00 O ATOM 526 OE2 GLU A 39 14.546 0.773 -2.300 1.00 0.00 O ATOM 0 H GLU A 39 13.843 3.409 2.436 1.00 0.00 H new ATOM 0 HA GLU A 39 12.018 2.718 0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.323 1.369 1.856 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.299 0.386 0.828 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.370 2.996 -0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.430 1.602 -0.146 1.00 0.00 H new ATOM 533 N GLU A 40 11.477 1.191 3.338 1.00 0.00 N ATOM 534 CA GLU A 40 10.515 0.380 4.074 1.00 0.00 C ATOM 535 C GLU A 40 9.147 1.056 4.107 1.00 0.00 C ATOM 536 O GLU A 40 8.122 0.396 4.274 1.00 0.00 O ATOM 537 CB GLU A 40 11.008 0.134 5.501 1.00 0.00 C ATOM 538 CG GLU A 40 12.287 -0.684 5.570 1.00 0.00 C ATOM 539 CD GLU A 40 12.029 -2.177 5.501 1.00 0.00 C ATOM 540 OE1 GLU A 40 11.397 -2.713 6.435 1.00 0.00 O ATOM 541 OE2 GLU A 40 12.458 -2.808 4.513 1.00 0.00 O ATOM 0 H GLU A 40 12.235 1.568 3.908 1.00 0.00 H new ATOM 0 HA GLU A 40 10.417 -0.577 3.561 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.174 1.094 5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.228 -0.379 6.063 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.944 -0.394 4.750 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.813 -0.452 6.496 1.00 0.00 H new ATOM 548 N GLU A 41 9.140 2.375 3.946 1.00 0.00 N ATOM 549 CA GLU A 41 7.899 3.140 3.958 1.00 0.00 C ATOM 550 C GLU A 41 7.218 3.094 2.593 1.00 0.00 C ATOM 551 O GLU A 41 7.866 2.870 1.570 1.00 0.00 O ATOM 552 CB GLU A 41 8.172 4.592 4.355 1.00 0.00 C ATOM 553 CG GLU A 41 8.589 4.759 5.806 1.00 0.00 C ATOM 554 CD GLU A 41 9.166 6.131 6.094 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.368 6.904 5.134 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.416 6.432 7.280 1.00 0.00 O ATOM 0 H GLU A 41 9.980 2.936 3.806 1.00 0.00 H new ATOM 0 HA GLU A 41 7.232 2.689 4.693 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.955 4.994 3.712 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.275 5.184 4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.726 4.590 6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.328 3.998 6.057 1.00 0.00 H new ATOM 563 N LEU A 42 5.906 3.306 2.586 1.00 0.00 N ATOM 564 CA LEU A 42 5.135 3.288 1.348 1.00 0.00 C ATOM 565 C LEU A 42 4.462 4.635 1.106 1.00 0.00 C ATOM 566 O LEU A 42 3.541 5.034 1.819 1.00 0.00 O ATOM 567 CB LEU A 42 4.082 2.180 1.396 1.00 0.00 C ATOM 568 CG LEU A 42 3.708 1.550 0.053 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.663 0.462 0.247 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.202 2.613 -0.911 1.00 0.00 C ATOM 0 H LEU A 42 5.354 3.492 3.424 1.00 0.00 H new ATOM 0 HA LEU A 42 5.822 3.093 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.443 1.392 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.177 2.586 1.849 1.00 0.00 H new ATOM 0 HG LEU A 42 4.601 1.095 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.409 0.025 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.062 -0.313 0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.768 0.893 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.940 2.148 -1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.321 3.097 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.982 3.357 -1.074 1.00 0.00 H new ATOM 582 N PRO A 43 4.930 5.354 0.075 1.00 0.00 N ATOM 583 CA PRO A 43 4.386 6.666 -0.287 1.00 0.00 C ATOM 584 C PRO A 43 2.978 6.571 -0.865 1.00 0.00 C ATOM 585 O PRO A 43 2.586 5.535 -1.403 1.00 0.00 O ATOM 586 CB PRO A 43 5.366 7.177 -1.347 1.00 0.00 C ATOM 587 CG PRO A 43 5.962 5.945 -1.935 1.00 0.00 C ATOM 588 CD PRO A 43 6.026 4.941 -0.818 1.00 0.00 C ATOM 0 HA PRO A 43 4.294 7.321 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.855 7.771 -2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.131 7.815 -0.904 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.354 5.573 -2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.955 6.146 -2.337 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.885 3.924 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.990 4.966 -0.310 1.00 0.00 H new ATOM 596 N PHE A 44 2.222 7.657 -0.751 1.00 0.00 N ATOM 597 CA PHE A 44 0.857 7.696 -1.262 1.00 0.00 C ATOM 598 C PHE A 44 0.274 9.102 -1.153 1.00 0.00 C ATOM 599 O PHE A 44 0.499 9.805 -0.168 1.00 0.00 O ATOM 600 CB PHE A 44 -0.025 6.706 -0.498 1.00 0.00 C ATOM 601 CG PHE A 44 0.115 6.807 0.994 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.435 7.875 1.684 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.795 5.833 1.707 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.307 7.971 3.056 1.00 0.00 C ATOM 605 CE2 PHE A 44 0.926 5.923 3.080 1.00 0.00 C ATOM 606 CZ PHE A 44 0.373 6.993 3.756 1.00 0.00 C ATOM 0 H PHE A 44 2.531 8.523 -0.309 1.00 0.00 H new ATOM 0 HA PHE A 44 0.882 7.413 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.067 6.875 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.225 5.692 -0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.970 8.641 1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.228 4.993 1.184 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.738 8.810 3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.460 5.158 3.624 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.472 7.065 4.829 1.00 0.00 H new ATOM 616 N LYS A 45 -0.476 9.506 -2.173 1.00 0.00 N ATOM 617 CA LYS A 45 -1.092 10.827 -2.194 1.00 0.00 C ATOM 618 C LYS A 45 -2.456 10.802 -1.512 1.00 0.00 C ATOM 619 O LYS A 45 -3.044 9.738 -1.320 1.00 0.00 O ATOM 620 CB LYS A 45 -1.239 11.321 -3.635 1.00 0.00 C ATOM 621 CG LYS A 45 -2.196 10.487 -4.469 1.00 0.00 C ATOM 622 CD LYS A 45 -3.643 10.868 -4.205 1.00 0.00 C ATOM 623 CE LYS A 45 -4.544 10.475 -5.367 1.00 0.00 C ATOM 624 NZ LYS A 45 -5.942 10.948 -5.169 1.00 0.00 N ATOM 0 H LYS A 45 -0.672 8.937 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.444 11.511 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.587 12.354 -3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.259 11.320 -4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.971 10.622 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.050 9.430 -4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.989 10.380 -3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.713 11.943 -4.037 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.147 10.893 -6.292 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.540 9.391 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.598 10.148 -5.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.040 11.351 -4.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.166 11.676 -5.877 1.00 0.00 H new ATOM 638 N GLU A 46 -2.954 11.980 -1.149 1.00 0.00 N ATOM 639 CA GLU A 46 -4.249 12.091 -0.490 1.00 0.00 C ATOM 640 C GLU A 46 -5.361 11.535 -1.376 1.00 0.00 C ATOM 641 O GLU A 46 -5.434 11.842 -2.564 1.00 0.00 O ATOM 642 CB GLU A 46 -4.545 13.551 -0.139 1.00 0.00 C ATOM 643 CG GLU A 46 -5.800 13.734 0.697 1.00 0.00 C ATOM 644 CD GLU A 46 -6.111 15.193 0.971 1.00 0.00 C ATOM 645 OE1 GLU A 46 -5.769 16.041 0.120 1.00 0.00 O ATOM 646 OE2 GLU A 46 -6.696 15.486 2.034 1.00 0.00 O ATOM 0 H GLU A 46 -2.480 12.870 -1.300 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.211 11.504 0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.694 13.965 0.402 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.646 14.124 -1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.645 13.277 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.681 13.208 1.644 1.00 0.00 H new ATOM 653 N GLY A 47 -6.224 10.713 -0.786 1.00 0.00 N ATOM 654 CA GLY A 47 -7.319 10.126 -1.536 1.00 0.00 C ATOM 655 C GLY A 47 -6.930 8.823 -2.207 1.00 0.00 C ATOM 656 O GLY A 47 -7.737 8.216 -2.910 1.00 0.00 O ATOM 0 H GLY A 47 -6.184 10.443 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -8.160 9.949 -0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.658 10.834 -2.293 1.00 0.00 H new ATOM 660 N GLN A 48 -5.690 8.395 -1.991 1.00 0.00 N ATOM 661 CA GLN A 48 -5.196 7.158 -2.583 1.00 0.00 C ATOM 662 C GLN A 48 -5.540 5.959 -1.704 1.00 0.00 C ATOM 663 O GLN A 48 -5.468 6.036 -0.477 1.00 0.00 O ATOM 664 CB GLN A 48 -3.683 7.236 -2.790 1.00 0.00 C ATOM 665 CG GLN A 48 -3.106 6.035 -3.523 1.00 0.00 C ATOM 666 CD GLN A 48 -1.605 6.131 -3.710 1.00 0.00 C ATOM 667 OE1 GLN A 48 -0.859 5.379 -2.909 1.00 0.00 O flip ATOM 668 NE2 GLN A 48 -1.120 6.873 -4.565 1.00 0.00 N flip ATOM 0 H GLN A 48 -5.010 8.886 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.682 7.028 -3.550 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.448 8.141 -3.351 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.196 7.327 -1.819 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.342 5.127 -2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.585 5.945 -4.498 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.731 7.434 -5.159 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.108 6.927 -4.679 1.00 0.00 H new ATOM 677 N ILE A 49 -5.913 4.854 -2.340 1.00 0.00 N ATOM 678 CA ILE A 49 -6.266 3.639 -1.616 1.00 0.00 C ATOM 679 C ILE A 49 -5.046 2.750 -1.405 1.00 0.00 C ATOM 680 O ILE A 49 -4.180 2.651 -2.275 1.00 0.00 O ATOM 681 CB ILE A 49 -7.350 2.836 -2.359 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.515 3.749 -2.748 1.00 0.00 C ATOM 683 CG2 ILE A 49 -7.840 1.683 -1.496 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.537 3.927 -1.647 1.00 0.00 C ATOM 0 H ILE A 49 -5.979 4.775 -3.355 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.656 3.951 -0.647 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.916 2.424 -3.270 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.122 4.726 -3.029 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -9.009 3.339 -3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.606 1.125 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.005 1.022 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.261 2.075 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -10.333 4.586 -1.993 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -9.958 2.957 -1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -9.057 4.366 -0.773 1.00 0.00 H new ATOM 696 N ILE A 50 -4.985 2.104 -0.245 1.00 0.00 N ATOM 697 CA ILE A 50 -3.871 1.221 0.079 1.00 0.00 C ATOM 698 C ILE A 50 -4.369 -0.108 0.638 1.00 0.00 C ATOM 699 O ILE A 50 -4.845 -0.178 1.771 1.00 0.00 O ATOM 700 CB ILE A 50 -2.917 1.869 1.099 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.366 3.186 0.549 1.00 0.00 C ATOM 702 CG2 ILE A 50 -1.781 0.916 1.441 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.900 4.142 1.625 1.00 0.00 C ATOM 0 H ILE A 50 -5.693 2.175 0.485 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.329 1.042 -0.850 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.474 2.082 2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.533 2.971 -0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.137 3.672 -0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.115 1.388 2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.190 0.001 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.223 0.675 0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.522 5.054 1.163 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.735 4.387 2.281 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.106 3.675 2.208 1.00 0.00 H new ATOM 715 N LYS A 51 -4.254 -1.161 -0.164 1.00 0.00 N ATOM 716 CA LYS A 51 -4.688 -2.490 0.251 1.00 0.00 C ATOM 717 C LYS A 51 -3.881 -2.977 1.450 1.00 0.00 C ATOM 718 O LYS A 51 -2.867 -3.657 1.293 1.00 0.00 O ATOM 719 CB LYS A 51 -4.548 -3.479 -0.908 1.00 0.00 C ATOM 720 CG LYS A 51 -5.650 -3.359 -1.947 1.00 0.00 C ATOM 721 CD LYS A 51 -5.548 -4.454 -2.996 1.00 0.00 C ATOM 722 CE LYS A 51 -6.702 -4.386 -3.986 1.00 0.00 C ATOM 723 NZ LYS A 51 -6.662 -3.140 -4.800 1.00 0.00 N ATOM 0 H LYS A 51 -3.864 -1.120 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.736 -2.428 0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.584 -3.323 -1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.544 -4.494 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.622 -3.413 -1.456 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.591 -2.384 -2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.603 -4.361 -3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.543 -5.428 -2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.665 -5.252 -4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.647 -4.437 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.380 -3.193 -5.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.858 -2.321 -4.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.720 -3.035 -5.229 1.00 0.00 H new ATOM 737 N VAL A 52 -4.338 -2.626 2.647 1.00 0.00 N ATOM 738 CA VAL A 52 -3.660 -3.030 3.873 1.00 0.00 C ATOM 739 C VAL A 52 -3.816 -4.527 4.120 1.00 0.00 C ATOM 740 O VAL A 52 -4.917 -5.070 4.027 1.00 0.00 O ATOM 741 CB VAL A 52 -4.200 -2.261 5.093 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.739 -2.918 6.386 1.00 0.00 C ATOM 743 CG2 VAL A 52 -3.764 -0.805 5.040 1.00 0.00 C ATOM 0 H VAL A 52 -5.175 -2.062 2.794 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.604 -2.794 3.743 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.289 -2.291 5.067 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.130 -2.361 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.106 -3.944 6.424 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.650 -2.921 6.424 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.154 -0.276 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.675 -0.751 5.041 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.149 -0.343 4.131 1.00 0.00 H new ATOM 753 N TYR A 53 -2.707 -5.187 4.434 1.00 0.00 N ATOM 754 CA TYR A 53 -2.719 -6.622 4.693 1.00 0.00 C ATOM 755 C TYR A 53 -2.180 -6.929 6.086 1.00 0.00 C ATOM 756 O TYR A 53 -0.973 -6.893 6.319 1.00 0.00 O ATOM 757 CB TYR A 53 -1.890 -7.358 3.639 1.00 0.00 C ATOM 758 CG TYR A 53 -2.525 -7.368 2.267 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.700 -8.069 2.028 1.00 0.00 C ATOM 760 CD2 TYR A 53 -1.950 -6.674 1.209 1.00 0.00 C ATOM 761 CE1 TYR A 53 -4.283 -8.081 0.776 1.00 0.00 C ATOM 762 CE2 TYR A 53 -2.527 -6.679 -0.046 1.00 0.00 C ATOM 763 CZ TYR A 53 -3.693 -7.384 -0.258 1.00 0.00 C ATOM 764 OH TYR A 53 -4.271 -7.392 -1.507 1.00 0.00 O ATOM 0 H TYR A 53 -1.788 -4.751 4.515 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.752 -6.967 4.639 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.907 -6.892 3.572 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.734 -8.386 3.965 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.166 -8.614 2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.036 -6.121 1.371 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.196 -8.633 0.607 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.067 -6.134 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.731 -6.852 -2.121 1.00 0.00 H new ATOM 774 N GLY A 54 -3.086 -7.233 7.011 1.00 0.00 N ATOM 775 CA GLY A 54 -2.684 -7.543 8.370 1.00 0.00 C ATOM 776 C GLY A 54 -2.697 -6.324 9.271 1.00 0.00 C ATOM 777 O GLY A 54 -3.242 -5.281 8.908 1.00 0.00 O ATOM 0 H GLY A 54 -4.091 -7.270 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.352 -8.301 8.779 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.682 -7.973 8.360 1.00 0.00 H new ATOM 781 N ASP A 55 -2.098 -6.455 10.450 1.00 0.00 N ATOM 782 CA ASP A 55 -2.044 -5.355 11.406 1.00 0.00 C ATOM 783 C ASP A 55 -0.709 -4.621 11.315 1.00 0.00 C ATOM 784 O ASP A 55 0.138 -4.952 10.485 1.00 0.00 O ATOM 785 CB ASP A 55 -2.258 -5.876 12.828 1.00 0.00 C ATOM 786 CG ASP A 55 -2.849 -4.825 13.747 1.00 0.00 C ATOM 787 OD1 ASP A 55 -3.757 -4.092 13.303 1.00 0.00 O ATOM 788 OD2 ASP A 55 -2.405 -4.737 14.910 1.00 0.00 O ATOM 0 H ASP A 55 -1.643 -7.312 10.766 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.841 -4.653 11.161 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.919 -6.742 12.799 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.305 -6.216 13.235 1.00 0.00 H new ATOM 793 N LYS A 56 -0.529 -3.623 12.173 1.00 0.00 N ATOM 794 CA LYS A 56 0.702 -2.842 12.191 1.00 0.00 C ATOM 795 C LYS A 56 1.643 -3.334 13.287 1.00 0.00 C ATOM 796 O LYS A 56 1.200 -3.747 14.359 1.00 0.00 O ATOM 797 CB LYS A 56 0.386 -1.360 12.403 1.00 0.00 C ATOM 798 CG LYS A 56 -0.344 -1.073 13.703 1.00 0.00 C ATOM 799 CD LYS A 56 -0.886 0.346 13.737 1.00 0.00 C ATOM 800 CE LYS A 56 -1.876 0.538 14.875 1.00 0.00 C ATOM 801 NZ LYS A 56 -1.223 0.403 16.207 1.00 0.00 N ATOM 0 H LYS A 56 -1.221 -3.336 12.866 1.00 0.00 H new ATOM 0 HA LYS A 56 1.197 -2.968 11.228 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.317 -0.793 12.386 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.220 -1.004 11.570 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.165 -1.780 13.824 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.334 -1.225 14.543 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.061 1.049 13.849 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.372 0.574 12.788 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.336 1.523 14.794 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.677 -0.196 14.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.931 0.541 16.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.806 -0.546 16.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.475 1.120 16.301 1.00 0.00 H new ATOM 815 N ASP A 57 2.941 -3.285 13.012 1.00 0.00 N ATOM 816 CA ASP A 57 3.944 -3.723 13.975 1.00 0.00 C ATOM 817 C ASP A 57 4.031 -2.752 15.148 1.00 0.00 C ATOM 818 O ASP A 57 3.281 -1.778 15.218 1.00 0.00 O ATOM 819 CB ASP A 57 5.310 -3.849 13.300 1.00 0.00 C ATOM 820 CG ASP A 57 5.423 -5.101 12.452 1.00 0.00 C ATOM 821 OD1 ASP A 57 5.058 -6.188 12.947 1.00 0.00 O ATOM 822 OD2 ASP A 57 5.875 -4.994 11.293 1.00 0.00 O ATOM 0 H ASP A 57 3.324 -2.946 12.129 1.00 0.00 H new ATOM 0 HA ASP A 57 3.644 -4.699 14.355 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.486 -2.973 12.675 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.089 -3.858 14.062 1.00 0.00 H new ATOM 827 N ALA A 58 4.951 -3.024 16.069 1.00 0.00 N ATOM 828 CA ALA A 58 5.137 -2.174 17.238 1.00 0.00 C ATOM 829 C ALA A 58 5.109 -0.699 16.854 1.00 0.00 C ATOM 830 O ALA A 58 4.326 0.080 17.399 1.00 0.00 O ATOM 831 CB ALA A 58 6.444 -2.516 17.937 1.00 0.00 C ATOM 0 H ALA A 58 5.579 -3.827 16.027 1.00 0.00 H new ATOM 0 HA ALA A 58 4.312 -2.358 17.926 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.570 -1.873 18.808 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.425 -3.558 18.255 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.276 -2.362 17.249 1.00 0.00 H new ATOM 837 N ASP A 59 5.969 -0.321 15.915 1.00 0.00 N ATOM 838 CA ASP A 59 6.043 1.062 15.458 1.00 0.00 C ATOM 839 C ASP A 59 4.648 1.634 15.226 1.00 0.00 C ATOM 840 O ASP A 59 4.392 2.805 15.500 1.00 0.00 O ATOM 841 CB ASP A 59 6.865 1.153 14.171 1.00 0.00 C ATOM 842 CG ASP A 59 8.262 0.588 14.336 1.00 0.00 C ATOM 843 OD1 ASP A 59 8.426 -0.641 14.182 1.00 0.00 O ATOM 844 OD2 ASP A 59 9.191 1.373 14.619 1.00 0.00 O ATOM 0 H ASP A 59 6.625 -0.953 15.455 1.00 0.00 H new ATOM 0 HA ASP A 59 6.532 1.649 16.235 1.00 0.00 H new ATOM 0 HB2 ASP A 59 6.350 0.615 13.375 1.00 0.00 H new ATOM 0 HB3 ASP A 59 6.932 2.195 13.859 1.00 0.00 H new ATOM 849 N GLY A 60 3.748 0.797 14.718 1.00 0.00 N ATOM 850 CA GLY A 60 2.390 1.237 14.457 1.00 0.00 C ATOM 851 C GLY A 60 2.163 1.583 12.998 1.00 0.00 C ATOM 852 O GLY A 60 1.410 2.504 12.681 1.00 0.00 O ATOM 0 H GLY A 60 3.935 -0.178 14.483 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.694 0.453 14.754 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.169 2.109 15.073 1.00 0.00 H new ATOM 856 N PHE A 61 2.818 0.845 12.108 1.00 0.00 N ATOM 857 CA PHE A 61 2.686 1.081 10.675 1.00 0.00 C ATOM 858 C PHE A 61 1.891 -0.039 10.010 1.00 0.00 C ATOM 859 O PHE A 61 2.147 -1.221 10.245 1.00 0.00 O ATOM 860 CB PHE A 61 4.067 1.196 10.026 1.00 0.00 C ATOM 861 CG PHE A 61 4.675 2.564 10.149 1.00 0.00 C ATOM 862 CD1 PHE A 61 5.317 2.950 11.314 1.00 0.00 C ATOM 863 CD2 PHE A 61 4.603 3.465 9.098 1.00 0.00 C ATOM 864 CE1 PHE A 61 5.878 4.208 11.430 1.00 0.00 C ATOM 865 CE2 PHE A 61 5.161 4.724 9.208 1.00 0.00 C ATOM 866 CZ PHE A 61 5.799 5.097 10.375 1.00 0.00 C ATOM 0 H PHE A 61 3.445 0.079 12.354 1.00 0.00 H new ATOM 0 HA PHE A 61 2.147 2.018 10.535 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.736 0.467 10.483 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.986 0.937 8.970 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.380 2.260 12.142 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.105 3.180 8.183 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.377 4.496 12.344 1.00 0.00 H new ATOM 0 HE2 PHE A 61 5.098 5.417 8.382 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.235 6.081 10.463 1.00 0.00 H new ATOM 876 N TYR A 62 0.926 0.340 9.180 1.00 0.00 N ATOM 877 CA TYR A 62 0.092 -0.631 8.483 1.00 0.00 C ATOM 878 C TYR A 62 0.724 -1.040 7.156 1.00 0.00 C ATOM 879 O TYR A 62 0.919 -0.212 6.267 1.00 0.00 O ATOM 880 CB TYR A 62 -1.304 -0.054 8.239 1.00 0.00 C ATOM 881 CG TYR A 62 -2.155 0.021 9.487 1.00 0.00 C ATOM 882 CD1 TYR A 62 -2.249 -1.061 10.353 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.863 1.175 9.800 1.00 0.00 C ATOM 884 CE1 TYR A 62 -3.026 -0.997 11.494 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.641 1.248 10.939 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.720 0.160 11.782 1.00 0.00 C ATOM 887 OH TYR A 62 -4.494 0.228 12.918 1.00 0.00 O ATOM 0 H TYR A 62 0.702 1.313 8.973 1.00 0.00 H new ATOM 0 HA TYR A 62 0.007 -1.517 9.113 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -1.206 0.946 7.816 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.816 -0.666 7.496 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.706 -1.968 10.131 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.804 2.029 9.142 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.090 -1.848 12.156 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.185 2.153 11.168 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.915 1.111 12.975 1.00 0.00 H new ATOM 897 N ARG A 63 1.042 -2.325 7.032 1.00 0.00 N ATOM 898 CA ARG A 63 1.653 -2.846 5.815 1.00 0.00 C ATOM 899 C ARG A 63 0.599 -3.087 4.738 1.00 0.00 C ATOM 900 O ARG A 63 -0.133 -4.074 4.782 1.00 0.00 O ATOM 901 CB ARG A 63 2.402 -4.146 6.111 1.00 0.00 C ATOM 902 CG ARG A 63 3.570 -4.404 5.173 1.00 0.00 C ATOM 903 CD ARG A 63 4.252 -5.727 5.483 1.00 0.00 C ATOM 904 NE ARG A 63 5.036 -5.663 6.714 1.00 0.00 N ATOM 905 CZ ARG A 63 5.479 -6.736 7.359 1.00 0.00 C ATOM 906 NH1 ARG A 63 5.217 -7.949 6.893 1.00 0.00 N ATOM 907 NH2 ARG A 63 6.186 -6.597 8.474 1.00 0.00 N ATOM 0 H ARG A 63 0.887 -3.024 7.759 1.00 0.00 H new ATOM 0 HA ARG A 63 2.361 -2.103 5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.770 -4.118 7.137 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.704 -4.980 6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.216 -4.409 4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.292 -3.592 5.258 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.500 -6.511 5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.902 -6.003 4.653 1.00 0.00 H new ATOM 0 HE ARG A 63 5.255 -4.744 7.099 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.674 -8.060 6.037 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.559 -8.771 7.391 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.389 -5.665 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.526 -7.422 8.969 1.00 0.00 H new ATOM 921 N GLY A 64 0.529 -2.177 3.771 1.00 0.00 N ATOM 922 CA GLY A 64 -0.438 -2.308 2.697 1.00 0.00 C ATOM 923 C GLY A 64 0.200 -2.204 1.326 1.00 0.00 C ATOM 924 O GLY A 64 1.371 -1.844 1.206 1.00 0.00 O ATOM 0 H GLY A 64 1.125 -1.351 3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.947 -3.268 2.786 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.198 -1.534 2.800 1.00 0.00 H new ATOM 928 N GLU A 65 -0.571 -2.521 0.290 1.00 0.00 N ATOM 929 CA GLU A 65 -0.072 -2.462 -1.079 1.00 0.00 C ATOM 930 C GLU A 65 -0.860 -1.448 -1.902 1.00 0.00 C ATOM 931 O GLU A 65 -2.086 -1.525 -1.996 1.00 0.00 O ATOM 932 CB GLU A 65 -0.154 -3.843 -1.734 1.00 0.00 C ATOM 933 CG GLU A 65 0.318 -3.859 -3.178 1.00 0.00 C ATOM 934 CD GLU A 65 -0.012 -5.160 -3.885 1.00 0.00 C ATOM 935 OE1 GLU A 65 -1.147 -5.654 -3.717 1.00 0.00 O ATOM 936 OE2 GLU A 65 0.863 -5.684 -4.604 1.00 0.00 O ATOM 0 H GLU A 65 -1.542 -2.821 0.373 1.00 0.00 H new ATOM 0 HA GLU A 65 0.970 -2.145 -1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.446 -4.546 -1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.185 -4.195 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.142 -3.030 -3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.396 -3.698 -3.206 1.00 0.00 H new ATOM 943 N THR A 66 -0.148 -0.497 -2.499 1.00 0.00 N ATOM 944 CA THR A 66 -0.779 0.534 -3.313 1.00 0.00 C ATOM 945 C THR A 66 0.016 0.791 -4.588 1.00 0.00 C ATOM 946 O THR A 66 1.247 0.835 -4.565 1.00 0.00 O ATOM 947 CB THR A 66 -0.921 1.856 -2.535 1.00 0.00 C ATOM 948 OG1 THR A 66 -1.762 2.762 -3.258 1.00 0.00 O ATOM 949 CG2 THR A 66 0.439 2.495 -2.301 1.00 0.00 C ATOM 0 H THR A 66 0.867 -0.420 -2.434 1.00 0.00 H new ATOM 0 HA THR A 66 -1.771 0.167 -3.574 1.00 0.00 H new ATOM 0 HB THR A 66 -1.372 1.636 -1.567 1.00 0.00 H new ATOM 0 HG1 THR A 66 -1.450 3.680 -3.118 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.313 3.427 -1.750 1.00 0.00 H new ATOM 0 HG22 THR A 66 1.066 1.815 -1.725 1.00 0.00 H new ATOM 0 HG23 THR A 66 0.914 2.702 -3.260 1.00 0.00 H new ATOM 957 N CYS A 67 -0.694 0.960 -5.698 1.00 0.00 N ATOM 958 CA CYS A 67 -0.053 1.212 -6.984 1.00 0.00 C ATOM 959 C CYS A 67 0.991 0.144 -7.291 1.00 0.00 C ATOM 960 O CYS A 67 2.106 0.453 -7.709 1.00 0.00 O ATOM 961 CB CYS A 67 0.598 2.596 -6.989 1.00 0.00 C ATOM 962 SG CYS A 67 -0.511 3.933 -7.490 1.00 0.00 S ATOM 0 H CYS A 67 -1.713 0.927 -5.734 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.820 1.176 -7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 67 0.979 2.810 -5.990 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.456 2.579 -7.661 1.00 0.00 H new ATOM 0 HG CYS A 67 0.131 5.063 -7.460 1.00 0.00 H new ATOM 968 N ALA A 68 0.621 -1.115 -7.078 1.00 0.00 N ATOM 969 CA ALA A 68 1.526 -2.230 -7.332 1.00 0.00 C ATOM 970 C ALA A 68 2.811 -2.089 -6.524 1.00 0.00 C ATOM 971 O ALA A 68 3.872 -2.555 -6.941 1.00 0.00 O ATOM 972 CB ALA A 68 1.841 -2.325 -8.817 1.00 0.00 C ATOM 0 H ALA A 68 -0.298 -1.388 -6.731 1.00 0.00 H new ATOM 0 HA ALA A 68 1.030 -3.148 -7.018 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.518 -3.161 -8.993 1.00 0.00 H new ATOM 0 HB2 ALA A 68 0.918 -2.481 -9.375 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.314 -1.400 -9.149 1.00 0.00 H new ATOM 978 N ARG A 69 2.709 -1.444 -5.367 1.00 0.00 N ATOM 979 CA ARG A 69 3.865 -1.240 -4.501 1.00 0.00 C ATOM 980 C ARG A 69 3.596 -1.780 -3.099 1.00 0.00 C ATOM 981 O ARG A 69 2.446 -1.869 -2.666 1.00 0.00 O ATOM 982 CB ARG A 69 4.218 0.246 -4.428 1.00 0.00 C ATOM 983 CG ARG A 69 5.674 0.510 -4.079 1.00 0.00 C ATOM 984 CD ARG A 69 6.084 1.930 -4.437 1.00 0.00 C ATOM 985 NE ARG A 69 7.524 2.044 -4.657 1.00 0.00 N ATOM 986 CZ ARG A 69 8.145 1.558 -5.725 1.00 0.00 C ATOM 987 NH1 ARG A 69 7.457 0.928 -6.667 1.00 0.00 N ATOM 988 NH2 ARG A 69 9.458 1.702 -5.854 1.00 0.00 N ATOM 0 H ARG A 69 1.838 -1.054 -5.007 1.00 0.00 H new ATOM 0 HA ARG A 69 4.707 -1.786 -4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.993 0.712 -5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.582 0.726 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 69 5.830 0.343 -3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 69 6.311 -0.198 -4.609 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.554 2.245 -5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.785 2.607 -3.637 1.00 0.00 H new ATOM 0 HE ARG A 69 8.083 2.523 -3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.448 0.816 -6.572 1.00 0.00 H new ATOM 0 HH12 ARG A 69 7.937 0.556 -7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 69 9.991 2.187 -5.132 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.934 1.328 -6.675 1.00 0.00 H new ATOM 1002 N LEU A 70 4.663 -2.140 -2.395 1.00 0.00 N ATOM 1003 CA LEU A 70 4.544 -2.672 -1.042 1.00 0.00 C ATOM 1004 C LEU A 70 5.447 -1.912 -0.076 1.00 0.00 C ATOM 1005 O LEU A 70 6.612 -1.654 -0.373 1.00 0.00 O ATOM 1006 CB LEU A 70 4.897 -4.160 -1.025 1.00 0.00 C ATOM 1007 CG LEU A 70 4.183 -5.007 0.029 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.719 -4.610 0.132 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.315 -6.488 -0.297 1.00 0.00 C ATOM 0 H LEU A 70 5.621 -2.073 -2.739 1.00 0.00 H new ATOM 0 HA LEU A 70 3.511 -2.546 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.676 -4.577 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.972 -4.256 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 70 4.656 -4.825 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.228 -5.224 0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.646 -3.560 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.232 -4.761 -0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.801 -7.075 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.869 -6.687 -1.272 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.369 -6.764 -0.317 1.00 0.00 H new ATOM 1021 N GLY A 71 4.901 -1.559 1.083 1.00 0.00 N ATOM 1022 CA GLY A 71 5.672 -0.834 2.076 1.00 0.00 C ATOM 1023 C GLY A 71 4.897 -0.606 3.359 1.00 0.00 C ATOM 1024 O GLY A 71 3.861 -1.233 3.587 1.00 0.00 O ATOM 0 H GLY A 71 3.938 -1.762 1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.584 -1.388 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.977 0.128 1.664 1.00 0.00 H new ATOM 1028 N LEU A 72 5.399 0.291 4.200 1.00 0.00 N ATOM 1029 CA LEU A 72 4.748 0.600 5.468 1.00 0.00 C ATOM 1030 C LEU A 72 3.951 1.897 5.371 1.00 0.00 C ATOM 1031 O LEU A 72 4.418 2.882 4.798 1.00 0.00 O ATOM 1032 CB LEU A 72 5.788 0.709 6.585 1.00 0.00 C ATOM 1033 CG LEU A 72 6.502 -0.587 6.966 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.423 -0.360 8.155 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.492 -1.683 7.274 1.00 0.00 C ATOM 0 H LEU A 72 6.255 0.817 4.027 1.00 0.00 H new ATOM 0 HA LEU A 72 4.058 -0.211 5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.539 1.439 6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.297 1.104 7.474 1.00 0.00 H new ATOM 0 HG LEU A 72 7.108 -0.907 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 72 7.923 -1.294 8.412 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.169 0.392 7.899 1.00 0.00 H new ATOM 0 HD13 LEU A 72 6.838 -0.015 9.008 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.019 -2.598 7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.859 -1.371 8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.874 -1.866 6.395 1.00 0.00 H new ATOM 1047 N ILE A 73 2.748 1.890 5.934 1.00 0.00 N ATOM 1048 CA ILE A 73 1.888 3.067 5.913 1.00 0.00 C ATOM 1049 C ILE A 73 1.655 3.603 7.322 1.00 0.00 C ATOM 1050 O ILE A 73 1.245 2.878 8.229 1.00 0.00 O ATOM 1051 CB ILE A 73 0.527 2.758 5.262 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.698 2.522 3.760 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.452 3.894 5.517 1.00 0.00 C ATOM 1054 CD1 ILE A 73 1.074 1.100 3.410 1.00 0.00 C ATOM 0 H ILE A 73 2.346 1.082 6.410 1.00 0.00 H new ATOM 0 HA ILE A 73 2.402 3.823 5.320 1.00 0.00 H new ATOM 0 HB ILE A 73 0.124 1.850 5.710 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.232 2.779 3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.466 3.196 3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.409 3.661 5.051 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.592 4.019 6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.057 4.817 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.178 1.007 2.329 1.00 0.00 H new ATOM 0 HD12 ILE A 73 2.019 0.845 3.889 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.296 0.421 3.759 1.00 0.00 H new ATOM 1066 N PRO A 74 1.921 4.904 7.511 1.00 0.00 N ATOM 1067 CA PRO A 74 1.745 5.567 8.807 1.00 0.00 C ATOM 1068 C PRO A 74 0.276 5.710 9.190 1.00 0.00 C ATOM 1069 O PRO A 74 -0.436 6.557 8.650 1.00 0.00 O ATOM 1070 CB PRO A 74 2.378 6.944 8.589 1.00 0.00 C ATOM 1071 CG PRO A 74 2.278 7.179 7.121 1.00 0.00 C ATOM 1072 CD PRO A 74 2.412 5.828 6.476 1.00 0.00 C ATOM 0 HA PRO A 74 2.196 4.999 9.621 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.851 7.715 9.150 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.416 6.960 8.923 1.00 0.00 H new ATOM 0 HG2 PRO A 74 1.325 7.642 6.864 1.00 0.00 H new ATOM 0 HG3 PRO A 74 3.063 7.854 6.779 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.821 5.759 5.563 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.446 5.614 6.204 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.170 4.878 10.125 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.556 4.912 10.580 1.00 0.00 C ATOM 1082 C CYS A 75 -1.978 6.336 10.930 1.00 0.00 C ATOM 1083 O CYS A 75 -3.167 6.647 10.977 1.00 0.00 O ATOM 1084 CB CYS A 75 -1.738 4.001 11.794 1.00 0.00 C ATOM 1085 SG CYS A 75 -3.285 4.267 12.692 1.00 0.00 S ATOM 0 H CYS A 75 0.407 4.172 10.582 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.188 4.554 9.768 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.695 2.963 11.465 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -0.903 4.153 12.478 1.00 0.00 H new ATOM 0 HG CYS A 75 -3.825 5.384 12.305 1.00 0.00 H new ATOM 1091 N ASN A 76 -0.995 7.196 11.175 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.265 8.586 11.523 1.00 0.00 C ATOM 1093 C ASN A 76 -1.800 9.354 10.318 1.00 0.00 C ATOM 1094 O ASN A 76 -2.793 10.074 10.419 1.00 0.00 O ATOM 1095 CB ASN A 76 0.006 9.258 12.048 1.00 0.00 C ATOM 1096 CG ASN A 76 0.298 8.895 13.491 1.00 0.00 C ATOM 1097 OD1 ASN A 76 -0.412 8.092 14.097 1.00 0.00 O ATOM 1098 ND2 ASN A 76 1.347 9.487 14.049 1.00 0.00 N ATOM 0 H ASN A 76 -0.005 6.955 11.139 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.024 8.598 12.305 1.00 0.00 H new ATOM 0 HB2 ASN A 76 0.852 8.967 11.425 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -0.096 10.340 11.962 1.00 0.00 H new ATOM 0 HD21 ASN A 76 1.592 9.283 15.018 1.00 0.00 H new ATOM 0 HD22 ASN A 76 1.908 10.146 13.509 1.00 0.00 H new ATOM 1105 N MET A 77 -1.134 9.195 9.179 1.00 0.00 N ATOM 1106 CA MET A 77 -1.543 9.873 7.954 1.00 0.00 C ATOM 1107 C MET A 77 -2.842 9.282 7.414 1.00 0.00 C ATOM 1108 O MET A 77 -3.887 9.932 7.435 1.00 0.00 O ATOM 1109 CB MET A 77 -0.443 9.769 6.896 1.00 0.00 C ATOM 1110 CG MET A 77 0.902 10.300 7.364 1.00 0.00 C ATOM 1111 SD MET A 77 1.940 10.860 6.001 1.00 0.00 S ATOM 1112 CE MET A 77 0.812 11.958 5.146 1.00 0.00 C ATOM 0 H MET A 77 -0.309 8.603 9.079 1.00 0.00 H new ATOM 0 HA MET A 77 -1.712 10.924 8.189 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.330 8.725 6.602 1.00 0.00 H new ATOM 0 HB3 MET A 77 -0.752 10.319 6.007 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.741 11.126 8.056 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.424 9.519 7.916 1.00 0.00 H new ATOM 0 HE1 MET A 77 1.370 12.790 4.716 1.00 0.00 H new ATOM 0 HE2 MET A 77 0.305 11.411 4.351 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.074 12.342 5.850 1.00 0.00 H new ATOM 1122 N VAL A 78 -2.768 8.046 6.930 1.00 0.00 N ATOM 1123 CA VAL A 78 -3.938 7.367 6.385 1.00 0.00 C ATOM 1124 C VAL A 78 -5.013 7.184 7.451 1.00 0.00 C ATOM 1125 O VAL A 78 -4.817 7.540 8.613 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.567 5.990 5.804 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.572 6.142 4.663 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.009 5.085 6.892 1.00 0.00 C ATOM 0 H VAL A 78 -1.910 7.495 6.904 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.327 7.998 5.586 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.471 5.527 5.407 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.322 5.159 4.265 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.013 6.751 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.667 6.625 5.031 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.752 4.116 6.463 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.116 5.540 7.321 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.758 4.949 7.672 1.00 0.00 H new ATOM 1138 N SER A 79 -6.149 6.626 7.047 1.00 0.00 N ATOM 1139 CA SER A 79 -7.258 6.399 7.966 1.00 0.00 C ATOM 1140 C SER A 79 -8.145 5.258 7.476 1.00 0.00 C ATOM 1141 O SER A 79 -8.043 4.829 6.327 1.00 0.00 O ATOM 1142 CB SER A 79 -8.089 7.674 8.123 1.00 0.00 C ATOM 1143 OG SER A 79 -8.810 7.666 9.343 1.00 0.00 O ATOM 0 H SER A 79 -6.326 6.323 6.089 1.00 0.00 H new ATOM 0 HA SER A 79 -6.843 6.123 8.935 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.434 8.545 8.090 1.00 0.00 H new ATOM 0 HB3 SER A 79 -8.783 7.765 7.287 1.00 0.00 H new ATOM 0 HG SER A 79 -9.332 8.492 9.420 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.014 4.772 8.357 1.00 0.00 N ATOM 1150 CA GLU A 80 -9.918 3.680 8.014 1.00 0.00 C ATOM 1151 C GLU A 80 -11.188 4.212 7.355 1.00 0.00 C ATOM 1152 O GLU A 80 -11.778 5.188 7.819 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.278 2.875 9.264 1.00 0.00 C ATOM 1154 CG GLU A 80 -11.155 1.668 8.979 1.00 0.00 C ATOM 1155 CD GLU A 80 -11.544 0.919 10.239 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -12.406 1.424 10.989 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -10.987 -0.174 10.475 1.00 0.00 O ATOM 0 H GLU A 80 -9.111 5.117 9.312 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.407 3.028 7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.360 2.540 9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -10.791 3.527 9.971 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.057 1.993 8.461 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.628 0.991 8.307 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.601 3.563 6.272 1.00 0.00 N ATOM 1165 CA ILE A 81 -12.800 3.969 5.550 1.00 0.00 C ATOM 1166 C ILE A 81 -14.043 3.301 6.128 1.00 0.00 C ATOM 1167 O ILE A 81 -13.964 2.218 6.707 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.698 3.628 4.051 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.260 3.814 3.561 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -13.654 4.494 3.245 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -11.091 3.570 2.078 1.00 0.00 C ATOM 0 H ILE A 81 -11.123 2.754 5.875 1.00 0.00 H new ATOM 0 HA ILE A 81 -12.885 5.050 5.663 1.00 0.00 H new ATOM 0 HB ILE A 81 -12.978 2.584 3.910 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -10.934 4.828 3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.607 3.135 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.570 4.241 2.188 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.676 4.317 3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -13.402 5.545 3.388 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -10.047 3.720 1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -11.386 2.548 1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -11.718 4.267 1.521 1.00 0.00 H new