USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 TYR OH : rot 176:sc= -0.435 USER MOD Single : A 19 GLN : amide:sc= -3.37! C(o=-3.4!,f=-3.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 163:sc= 0.294 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.713 USER MOD Single : A 32 ASN : amide:sc= -2.14! C(o=-2.1!,f=-4.2!) USER MOD Single : A 38 MET CE :methyl 135:sc= -2.94 (180deg=-6.67!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -53:sc= 0.0182 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 94:sc= 1.24 USER MOD Single : A 57 GLN : amide:sc= -0.135 X(o=-0.13,f=-0.13) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -2.93! F(o=-3.7,f=-2.9!) USER MOD Single : A 62 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.23) USER MOD Single : A 70 ASN : amide:sc= -0.543 K(o=-0.54,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.569 0.335 9.586 1.00 0.00 N ATOM 187 CA TYR A 16 2.357 1.064 8.341 1.00 0.00 C ATOM 188 C TYR A 16 1.082 1.898 8.409 1.00 0.00 C ATOM 189 O TYR A 16 1.033 3.022 7.907 1.00 0.00 O ATOM 190 CB TYR A 16 2.283 0.092 7.162 1.00 0.00 C ATOM 191 CG TYR A 16 1.616 0.676 5.937 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.232 0.759 5.848 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.370 1.145 4.869 1.00 0.00 C ATOM 194 CE1 TYR A 16 -0.381 1.291 4.730 1.00 0.00 C ATOM 195 CE2 TYR A 16 1.766 1.680 3.748 1.00 0.00 C ATOM 196 CZ TYR A 16 0.390 1.750 3.683 1.00 0.00 C ATOM 197 OH TYR A 16 -0.217 2.282 2.568 1.00 0.00 O ATOM 0 HA TYR A 16 3.202 1.737 8.195 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.292 -0.225 6.899 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.739 -0.800 7.471 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.375 0.402 6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.448 1.090 4.916 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.458 1.347 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.368 2.041 2.927 1.00 0.00 H new ATOM 0 HH TYR A 16 0.467 2.617 1.952 1.00 0.00 H new ATOM 207 N LEU A 17 0.050 1.339 9.032 1.00 0.00 N ATOM 208 CA LEU A 17 -1.228 2.030 9.167 1.00 0.00 C ATOM 209 C LEU A 17 -1.112 3.204 10.135 1.00 0.00 C ATOM 210 O LEU A 17 -2.030 4.016 10.253 1.00 0.00 O ATOM 211 CB LEU A 17 -2.306 1.059 9.652 1.00 0.00 C ATOM 212 CG LEU A 17 -3.744 1.578 9.610 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.717 0.435 9.365 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.086 2.304 10.903 1.00 0.00 C ATOM 0 H LEU A 17 0.073 0.410 9.451 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.510 2.417 8.188 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.250 0.154 9.048 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.074 0.773 10.678 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.831 2.285 8.785 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.735 0.823 9.338 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.485 -0.042 8.413 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.629 -0.297 10.168 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.113 2.667 10.856 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.982 1.618 11.744 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.409 3.148 11.037 1.00 0.00 H new ATOM 226 N ASP A 18 0.021 3.287 10.823 1.00 0.00 N ATOM 227 CA ASP A 18 0.258 4.363 11.778 1.00 0.00 C ATOM 228 C ASP A 18 0.655 5.649 11.060 1.00 0.00 C ATOM 229 O ASP A 18 0.034 6.694 11.250 1.00 0.00 O ATOM 230 CB ASP A 18 1.349 3.961 12.772 1.00 0.00 C ATOM 231 CG ASP A 18 1.480 4.945 13.918 1.00 0.00 C ATOM 232 OD1 ASP A 18 0.964 6.075 13.791 1.00 0.00 O ATOM 233 OD2 ASP A 18 2.097 4.584 14.941 1.00 0.00 O ATOM 0 H ASP A 18 0.790 2.622 10.737 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.669 4.543 12.322 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.126 2.971 13.171 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.303 3.887 12.250 1.00 0.00 H new ATOM 238 N GLN A 19 1.695 5.564 10.237 1.00 0.00 N ATOM 239 CA GLN A 19 2.176 6.721 9.492 1.00 0.00 C ATOM 240 C GLN A 19 1.049 7.356 8.684 1.00 0.00 C ATOM 241 O GLN A 19 0.925 8.579 8.627 1.00 0.00 O ATOM 242 CB GLN A 19 3.321 6.316 8.562 1.00 0.00 C ATOM 243 CG GLN A 19 2.855 5.634 7.286 1.00 0.00 C ATOM 244 CD GLN A 19 3.979 5.434 6.288 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.215 4.322 5.816 1.00 0.00 O ATOM 246 NE2 GLN A 19 4.679 6.514 5.960 1.00 0.00 N ATOM 0 H GLN A 19 2.221 4.706 10.069 1.00 0.00 H new ATOM 0 HA GLN A 19 2.543 7.456 10.209 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.897 7.204 8.300 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.994 5.646 9.098 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.418 4.667 7.534 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.068 6.231 6.826 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.449 7.417 6.376 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.447 6.441 5.292 1.00 0.00 H new ATOM 255 N VAL A 20 0.229 6.516 8.060 1.00 0.00 N ATOM 256 CA VAL A 20 -0.889 6.995 7.256 1.00 0.00 C ATOM 257 C VAL A 20 -1.946 7.663 8.127 1.00 0.00 C ATOM 258 O VAL A 20 -2.572 8.643 7.721 1.00 0.00 O ATOM 259 CB VAL A 20 -1.543 5.846 6.464 1.00 0.00 C ATOM 260 CG1 VAL A 20 -1.763 4.637 7.361 1.00 0.00 C ATOM 261 CG2 VAL A 20 -2.853 6.306 5.844 1.00 0.00 C ATOM 0 H VAL A 20 0.318 5.501 8.096 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.485 7.726 6.556 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.870 5.553 5.659 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.226 3.836 6.785 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.805 4.296 7.753 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.416 4.912 8.189 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.302 5.482 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.535 6.627 6.631 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.663 7.139 5.167 1.00 0.00 H new ATOM 271 N LYS A 21 -2.141 7.128 9.327 1.00 0.00 N ATOM 272 CA LYS A 21 -3.121 7.673 10.259 1.00 0.00 C ATOM 273 C LYS A 21 -2.685 9.044 10.767 1.00 0.00 C ATOM 274 O LYS A 21 -3.516 9.924 10.995 1.00 0.00 O ATOM 275 CB LYS A 21 -3.319 6.719 11.439 1.00 0.00 C ATOM 276 CG LYS A 21 -4.337 7.211 12.454 1.00 0.00 C ATOM 277 CD LYS A 21 -4.304 6.378 13.724 1.00 0.00 C ATOM 278 CE LYS A 21 -3.056 6.663 14.546 1.00 0.00 C ATOM 279 NZ LYS A 21 -3.041 5.889 15.818 1.00 0.00 N ATOM 0 H LYS A 21 -1.633 6.316 9.678 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.067 7.786 9.728 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.636 5.747 11.061 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.362 6.570 11.939 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.135 8.254 12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.335 7.172 12.018 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.191 6.589 14.322 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.338 5.319 13.467 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.171 6.416 13.960 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.003 7.729 14.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.175 6.111 16.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.872 6.143 16.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.065 4.871 15.605 1.00 0.00 H new ATOM 293 N ILE A 22 -1.380 9.218 10.940 1.00 0.00 N ATOM 294 CA ILE A 22 -0.835 10.483 11.418 1.00 0.00 C ATOM 295 C ILE A 22 -0.729 11.499 10.286 1.00 0.00 C ATOM 296 O ILE A 22 -1.369 12.550 10.320 1.00 0.00 O ATOM 297 CB ILE A 22 0.555 10.293 12.054 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.475 9.306 13.221 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.111 11.630 12.521 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.827 8.903 13.765 1.00 0.00 C ATOM 0 H ILE A 22 -0.680 8.499 10.756 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.524 10.857 12.175 1.00 0.00 H new ATOM 0 HB ILE A 22 1.230 9.884 11.302 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.112 9.752 14.024 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.057 8.413 12.895 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.094 11.479 12.968 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.199 12.305 11.669 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.439 12.065 13.260 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.693 8.203 14.589 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.410 8.428 12.976 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.354 9.788 14.122 1.00 0.00 H new ATOM 312 N ARG A 23 0.082 11.177 9.284 1.00 0.00 N ATOM 313 CA ARG A 23 0.272 12.061 8.140 1.00 0.00 C ATOM 314 C ARG A 23 -1.040 12.737 7.752 1.00 0.00 C ATOM 315 O ARG A 23 -1.049 13.877 7.287 1.00 0.00 O ATOM 316 CB ARG A 23 0.826 11.278 6.949 1.00 0.00 C ATOM 317 CG ARG A 23 1.674 12.118 6.008 1.00 0.00 C ATOM 318 CD ARG A 23 0.830 12.751 4.913 1.00 0.00 C ATOM 319 NE ARG A 23 1.643 13.506 3.963 1.00 0.00 N ATOM 320 CZ ARG A 23 2.076 14.742 4.185 1.00 0.00 C ATOM 321 NH1 ARG A 23 1.776 15.359 5.319 1.00 0.00 N ATOM 322 NH2 ARG A 23 2.812 15.362 3.272 1.00 0.00 N ATOM 0 H ARG A 23 0.618 10.310 9.241 1.00 0.00 H new ATOM 0 HA ARG A 23 0.989 12.832 8.424 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.425 10.446 7.319 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.005 10.848 6.390 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.183 12.898 6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.447 11.495 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.281 11.973 4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.090 13.413 5.363 1.00 0.00 H new ATOM 0 HE ARG A 23 1.892 13.059 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.211 14.885 6.024 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.110 16.308 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.046 14.890 2.399 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.144 16.311 3.443 1.00 0.00 H new ATOM 336 N PHE A 24 -2.146 12.026 7.946 1.00 0.00 N ATOM 337 CA PHE A 24 -3.463 12.556 7.615 1.00 0.00 C ATOM 338 C PHE A 24 -4.134 13.156 8.847 1.00 0.00 C ATOM 339 O PHE A 24 -5.325 12.955 9.079 1.00 0.00 O ATOM 340 CB PHE A 24 -4.346 11.455 7.025 1.00 0.00 C ATOM 341 CG PHE A 24 -4.175 11.278 5.543 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.189 12.374 4.695 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.000 10.017 4.998 1.00 0.00 C ATOM 344 CE1 PHE A 24 -4.032 12.215 3.332 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.843 9.851 3.635 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.858 10.951 2.801 1.00 0.00 C ATOM 0 H PHE A 24 -2.156 11.081 8.331 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.333 13.344 6.874 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.120 10.513 7.524 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.390 11.685 7.237 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.324 13.364 5.105 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.986 9.153 5.646 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.045 13.077 2.682 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.709 8.862 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.734 10.824 1.736 1.00 0.00 H new ATOM 356 N GLY A 25 -3.358 13.894 9.636 1.00 0.00 N ATOM 357 CA GLY A 25 -3.893 14.511 10.836 1.00 0.00 C ATOM 358 C GLY A 25 -5.071 15.419 10.545 1.00 0.00 C ATOM 359 O GLY A 25 -4.925 16.441 9.875 1.00 0.00 O ATOM 0 H GLY A 25 -2.369 14.075 9.465 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.202 13.733 11.534 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.107 15.086 11.326 1.00 0.00 H new ATOM 363 N SER A 26 -6.243 15.045 11.049 1.00 0.00 N ATOM 364 CA SER A 26 -7.453 15.830 10.834 1.00 0.00 C ATOM 365 C SER A 26 -7.901 15.751 9.378 1.00 0.00 C ATOM 366 O SER A 26 -8.579 16.648 8.876 1.00 0.00 O ATOM 367 CB SER A 26 -7.215 17.289 11.228 1.00 0.00 C ATOM 368 OG SER A 26 -6.600 17.380 12.502 1.00 0.00 O ATOM 0 H SER A 26 -6.380 14.203 11.609 1.00 0.00 H new ATOM 0 HA SER A 26 -8.242 15.415 11.461 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.585 17.772 10.481 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.164 17.825 11.240 1.00 0.00 H new ATOM 0 HG SER A 26 -6.457 18.322 12.730 1.00 0.00 H new ATOM 374 N ASP A 27 -7.516 14.673 8.705 1.00 0.00 N ATOM 375 CA ASP A 27 -7.878 14.474 7.306 1.00 0.00 C ATOM 376 C ASP A 27 -8.718 13.213 7.136 1.00 0.00 C ATOM 377 O ASP A 27 -8.239 12.175 6.678 1.00 0.00 O ATOM 378 CB ASP A 27 -6.621 14.386 6.440 1.00 0.00 C ATOM 379 CG ASP A 27 -6.913 14.627 4.971 1.00 0.00 C ATOM 380 OD1 ASP A 27 -8.032 14.298 4.528 1.00 0.00 O ATOM 381 OD2 ASP A 27 -6.020 15.143 4.266 1.00 0.00 O ATOM 0 H ASP A 27 -6.953 13.923 9.105 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.472 15.330 6.984 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.892 15.118 6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.168 13.402 6.561 1.00 0.00 H new ATOM 386 N PRO A 28 -10.002 13.301 7.514 1.00 0.00 N ATOM 387 CA PRO A 28 -10.936 12.175 7.413 1.00 0.00 C ATOM 388 C PRO A 28 -11.283 11.838 5.967 1.00 0.00 C ATOM 389 O PRO A 28 -11.566 10.686 5.639 1.00 0.00 O ATOM 390 CB PRO A 28 -12.177 12.676 8.157 1.00 0.00 C ATOM 391 CG PRO A 28 -12.105 14.160 8.058 1.00 0.00 C ATOM 392 CD PRO A 28 -10.642 14.506 8.068 1.00 0.00 C ATOM 0 HA PRO A 28 -10.515 11.258 7.826 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.091 12.293 7.704 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.175 12.348 9.196 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.583 14.514 7.145 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.623 14.632 8.893 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.433 15.387 7.461 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.287 14.722 9.076 1.00 0.00 H new ATOM 400 N ALA A 29 -11.259 12.850 5.106 1.00 0.00 N ATOM 401 CA ALA A 29 -11.569 12.659 3.694 1.00 0.00 C ATOM 402 C ALA A 29 -10.726 11.539 3.094 1.00 0.00 C ATOM 403 O ALA A 29 -11.256 10.528 2.632 1.00 0.00 O ATOM 404 CB ALA A 29 -11.351 13.955 2.927 1.00 0.00 C ATOM 0 H ALA A 29 -11.028 13.810 5.361 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.618 12.373 3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.586 13.799 1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.000 14.731 3.332 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.310 14.265 3.024 1.00 0.00 H new ATOM 410 N THR A 30 -9.410 11.725 3.103 1.00 0.00 N ATOM 411 CA THR A 30 -8.494 10.731 2.558 1.00 0.00 C ATOM 412 C THR A 30 -8.503 9.456 3.394 1.00 0.00 C ATOM 413 O THR A 30 -8.725 8.363 2.875 1.00 0.00 O ATOM 414 CB THR A 30 -7.054 11.273 2.486 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.073 12.686 2.253 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.270 10.583 1.380 1.00 0.00 C ATOM 0 H THR A 30 -8.955 12.555 3.482 1.00 0.00 H new ATOM 0 HA THR A 30 -8.840 10.503 1.550 1.00 0.00 H new ATOM 0 HB THR A 30 -6.565 11.068 3.438 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.200 13.067 2.482 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.256 10.983 1.349 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.232 9.511 1.575 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.759 10.760 0.422 1.00 0.00 H new ATOM 424 N TYR A 31 -8.263 9.605 4.692 1.00 0.00 N ATOM 425 CA TYR A 31 -8.242 8.465 5.601 1.00 0.00 C ATOM 426 C TYR A 31 -9.495 7.610 5.431 1.00 0.00 C ATOM 427 O TYR A 31 -9.440 6.384 5.519 1.00 0.00 O ATOM 428 CB TYR A 31 -8.130 8.942 7.050 1.00 0.00 C ATOM 429 CG TYR A 31 -7.501 7.926 7.976 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.298 7.311 7.651 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.110 7.580 9.176 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.720 6.382 8.493 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.538 6.652 10.025 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.344 6.055 9.679 1.00 0.00 C ATOM 435 OH TYR A 31 -5.771 5.131 10.522 1.00 0.00 O ATOM 0 H TYR A 31 -8.080 10.504 5.138 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.372 7.856 5.358 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.541 9.859 7.077 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.125 9.191 7.420 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.806 7.564 6.723 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.046 8.044 9.450 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.784 5.914 8.225 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.024 6.395 10.955 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.337 5.016 11.314 1.00 0.00 H new ATOM 445 N ASN A 32 -10.623 8.268 5.188 1.00 0.00 N ATOM 446 CA ASN A 32 -11.891 7.570 5.005 1.00 0.00 C ATOM 447 C ASN A 32 -11.808 6.587 3.842 1.00 0.00 C ATOM 448 O ASN A 32 -11.965 5.380 4.023 1.00 0.00 O ATOM 449 CB ASN A 32 -13.019 8.574 4.759 1.00 0.00 C ATOM 450 CG ASN A 32 -13.616 9.100 6.050 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.349 8.575 7.130 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.431 10.144 5.942 1.00 0.00 N ATOM 0 H ASN A 32 -10.686 9.283 5.113 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.104 7.011 5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.637 9.409 4.172 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -13.801 8.099 4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.863 10.542 6.776 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.624 10.548 5.025 1.00 0.00 H new ATOM 459 N GLY A 33 -11.558 7.112 2.646 1.00 0.00 N ATOM 460 CA GLY A 33 -11.458 6.267 1.471 1.00 0.00 C ATOM 461 C GLY A 33 -10.697 4.984 1.743 1.00 0.00 C ATOM 462 O GLY A 33 -11.100 3.909 1.298 1.00 0.00 O ATOM 0 H GLY A 33 -11.423 8.108 2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.459 6.024 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.962 6.818 0.672 1.00 0.00 H new ATOM 466 N PHE A 34 -9.593 5.097 2.473 1.00 0.00 N ATOM 467 CA PHE A 34 -8.772 3.937 2.801 1.00 0.00 C ATOM 468 C PHE A 34 -9.590 2.883 3.541 1.00 0.00 C ATOM 469 O PHE A 34 -9.477 1.687 3.267 1.00 0.00 O ATOM 470 CB PHE A 34 -7.573 4.359 3.653 1.00 0.00 C ATOM 471 CG PHE A 34 -6.681 3.214 4.041 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.890 2.583 3.095 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.633 2.770 5.353 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.069 1.529 3.449 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.814 1.716 5.713 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.030 1.096 4.761 1.00 0.00 C ATOM 0 H PHE A 34 -9.246 5.979 2.849 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.412 3.503 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -6.987 5.095 3.102 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.934 4.850 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.915 2.919 2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.242 3.253 6.103 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.459 1.044 2.701 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.788 1.378 6.738 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.387 0.274 5.041 1.00 0.00 H new ATOM 486 N LEU A 35 -10.413 3.334 4.481 1.00 0.00 N ATOM 487 CA LEU A 35 -11.251 2.431 5.262 1.00 0.00 C ATOM 488 C LEU A 35 -12.298 1.759 4.379 1.00 0.00 C ATOM 489 O LEU A 35 -12.553 0.562 4.504 1.00 0.00 O ATOM 490 CB LEU A 35 -11.938 3.194 6.396 1.00 0.00 C ATOM 491 CG LEU A 35 -11.073 3.496 7.621 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.803 4.433 8.571 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.688 2.207 8.333 1.00 0.00 C ATOM 0 H LEU A 35 -10.518 4.320 4.721 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.611 1.658 5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.312 4.137 5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.805 2.619 6.721 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.161 3.989 7.285 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.173 4.637 9.437 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.029 5.368 8.058 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.732 3.967 8.900 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.073 2.441 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.590 1.687 8.656 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.125 1.569 7.651 1.00 0.00 H new ATOM 505 N GLU A 36 -12.900 2.539 3.486 1.00 0.00 N ATOM 506 CA GLU A 36 -13.918 2.018 2.582 1.00 0.00 C ATOM 507 C GLU A 36 -13.339 0.934 1.677 1.00 0.00 C ATOM 508 O GLU A 36 -14.035 -0.009 1.297 1.00 0.00 O ATOM 509 CB GLU A 36 -14.503 3.147 1.732 1.00 0.00 C ATOM 510 CG GLU A 36 -15.551 3.975 2.457 1.00 0.00 C ATOM 511 CD GLU A 36 -16.013 5.171 1.648 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.150 5.883 1.094 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.239 5.395 1.568 1.00 0.00 O ATOM 0 H GLU A 36 -12.700 3.532 3.370 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.712 1.578 3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.695 3.803 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -14.947 2.720 0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.410 3.345 2.689 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.143 4.320 3.407 1.00 0.00 H new ATOM 520 N ILE A 37 -12.063 1.075 1.337 1.00 0.00 N ATOM 521 CA ILE A 37 -11.390 0.108 0.478 1.00 0.00 C ATOM 522 C ILE A 37 -11.111 -1.191 1.226 1.00 0.00 C ATOM 523 O ILE A 37 -11.227 -2.280 0.664 1.00 0.00 O ATOM 524 CB ILE A 37 -10.063 0.668 -0.068 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.311 1.965 -0.840 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.380 -0.361 -0.957 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.126 2.905 -0.839 1.00 0.00 C ATOM 0 H ILE A 37 -11.474 1.849 1.643 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.061 -0.093 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.405 0.888 0.773 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.570 1.721 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.171 2.477 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.444 0.049 -1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.174 -1.262 -0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.032 -0.608 -1.794 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.374 3.803 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.880 3.179 0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.270 2.411 -1.298 1.00 0.00 H new ATOM 539 N MET A 38 -10.744 -1.069 2.497 1.00 0.00 N ATOM 540 CA MET A 38 -10.452 -2.234 3.324 1.00 0.00 C ATOM 541 C MET A 38 -11.712 -3.059 3.566 1.00 0.00 C ATOM 542 O MET A 38 -11.687 -4.287 3.490 1.00 0.00 O ATOM 543 CB MET A 38 -9.848 -1.800 4.660 1.00 0.00 C ATOM 544 CG MET A 38 -8.341 -1.605 4.611 1.00 0.00 C ATOM 545 SD MET A 38 -7.434 -3.148 4.833 1.00 0.00 S ATOM 546 CE MET A 38 -7.491 -3.815 3.171 1.00 0.00 C ATOM 0 H MET A 38 -10.642 -0.175 2.977 1.00 0.00 H new ATOM 0 HA MET A 38 -9.730 -2.854 2.792 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.317 -0.868 4.976 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.085 -2.548 5.417 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.067 -1.161 3.654 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.044 -0.899 5.386 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.505 -4.189 2.895 1.00 0.00 H new ATOM 0 HE2 MET A 38 -8.213 -4.631 3.131 1.00 0.00 H new ATOM 0 HE3 MET A 38 -7.789 -3.031 2.475 1.00 0.00 H new ATOM 556 N LYS A 39 -12.813 -2.375 3.859 1.00 0.00 N ATOM 557 CA LYS A 39 -14.084 -3.044 4.112 1.00 0.00 C ATOM 558 C LYS A 39 -14.412 -4.031 2.996 1.00 0.00 C ATOM 559 O LYS A 39 -14.900 -5.131 3.252 1.00 0.00 O ATOM 560 CB LYS A 39 -15.209 -2.014 4.242 1.00 0.00 C ATOM 561 CG LYS A 39 -15.190 -1.256 5.558 1.00 0.00 C ATOM 562 CD LYS A 39 -16.276 -0.194 5.605 1.00 0.00 C ATOM 563 CE LYS A 39 -15.869 0.980 6.482 1.00 0.00 C ATOM 564 NZ LYS A 39 -16.969 1.973 6.625 1.00 0.00 N ATOM 0 H LYS A 39 -12.851 -1.358 3.927 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.995 -3.597 5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.134 -1.301 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.168 -2.521 4.138 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.327 -1.955 6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.215 -0.788 5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.485 0.160 4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.198 -0.632 5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.580 0.614 7.467 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.993 1.467 6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -16.652 2.758 7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -17.228 2.341 5.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.796 1.515 7.058 1.00 0.00 H new ATOM 578 N GLU A 40 -14.138 -3.630 1.758 1.00 0.00 N ATOM 579 CA GLU A 40 -14.403 -4.481 0.604 1.00 0.00 C ATOM 580 C GLU A 40 -13.653 -5.805 0.721 1.00 0.00 C ATOM 581 O GLU A 40 -14.206 -6.871 0.446 1.00 0.00 O ATOM 582 CB GLU A 40 -14.000 -3.767 -0.688 1.00 0.00 C ATOM 583 CG GLU A 40 -14.926 -2.622 -1.064 1.00 0.00 C ATOM 584 CD GLU A 40 -16.079 -3.069 -1.941 1.00 0.00 C ATOM 585 OE1 GLU A 40 -15.817 -3.580 -3.050 1.00 0.00 O ATOM 586 OE2 GLU A 40 -17.243 -2.906 -1.519 1.00 0.00 O ATOM 0 H GLU A 40 -13.733 -2.722 1.529 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.473 -4.690 0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.986 -3.383 -0.580 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.981 -4.491 -1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.321 -2.166 -0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.355 -1.854 -1.585 1.00 0.00 H new ATOM 593 N PHE A 41 -12.391 -5.730 1.130 1.00 0.00 N ATOM 594 CA PHE A 41 -11.564 -6.921 1.281 1.00 0.00 C ATOM 595 C PHE A 41 -12.019 -7.750 2.479 1.00 0.00 C ATOM 596 O PHE A 41 -11.904 -8.976 2.480 1.00 0.00 O ATOM 597 CB PHE A 41 -10.094 -6.530 1.447 1.00 0.00 C ATOM 598 CG PHE A 41 -9.157 -7.704 1.447 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.038 -8.512 2.566 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.396 -8.000 0.328 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.176 -9.592 2.569 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.533 -9.080 0.325 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.424 -9.877 1.447 1.00 0.00 C ATOM 0 H PHE A 41 -11.919 -4.856 1.363 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.673 -7.525 0.380 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.814 -5.852 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.976 -5.981 2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.626 -8.295 3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.478 -7.380 -0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.091 -10.213 3.449 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.945 -9.300 -0.554 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.751 -10.722 1.447 1.00 0.00 H new ATOM 613 N LYS A 42 -12.536 -7.072 3.498 1.00 0.00 N ATOM 614 CA LYS A 42 -13.009 -7.744 4.702 1.00 0.00 C ATOM 615 C LYS A 42 -14.170 -8.681 4.382 1.00 0.00 C ATOM 616 O LYS A 42 -14.250 -9.789 4.913 1.00 0.00 O ATOM 617 CB LYS A 42 -13.445 -6.714 5.747 1.00 0.00 C ATOM 618 CG LYS A 42 -12.310 -5.838 6.248 1.00 0.00 C ATOM 619 CD LYS A 42 -11.515 -6.527 7.345 1.00 0.00 C ATOM 620 CE LYS A 42 -12.095 -6.235 8.720 1.00 0.00 C ATOM 621 NZ LYS A 42 -11.589 -7.186 9.749 1.00 0.00 N ATOM 0 H LYS A 42 -12.638 -6.057 3.514 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.187 -8.336 5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -14.220 -6.079 5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.892 -7.235 6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.648 -5.590 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.714 -4.899 6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.511 -7.603 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.478 -6.194 7.308 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.842 -5.216 9.012 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.183 -6.293 8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.008 -6.954 10.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.852 -8.157 9.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.553 -7.113 9.810 1.00 0.00 H new ATOM 635 N SER A 43 -15.066 -8.230 3.510 1.00 0.00 N ATOM 636 CA SER A 43 -16.223 -9.027 3.121 1.00 0.00 C ATOM 637 C SER A 43 -15.878 -9.954 1.960 1.00 0.00 C ATOM 638 O SER A 43 -16.765 -10.493 1.299 1.00 0.00 O ATOM 639 CB SER A 43 -17.389 -8.117 2.733 1.00 0.00 C ATOM 640 OG SER A 43 -18.631 -8.779 2.900 1.00 0.00 O ATOM 0 H SER A 43 -15.013 -7.316 3.059 1.00 0.00 H new ATOM 0 HA SER A 43 -16.517 -9.637 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.369 -7.215 3.344 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.278 -7.801 1.696 1.00 0.00 H new ATOM 0 HG SER A 43 -18.611 -9.636 2.425 1.00 0.00 H new ATOM 646 N GLN A 44 -14.583 -10.134 1.719 1.00 0.00 N ATOM 647 CA GLN A 44 -14.121 -10.995 0.637 1.00 0.00 C ATOM 648 C GLN A 44 -14.589 -10.469 -0.716 1.00 0.00 C ATOM 649 O GLN A 44 -14.849 -11.242 -1.637 1.00 0.00 O ATOM 650 CB GLN A 44 -14.624 -12.425 0.844 1.00 0.00 C ATOM 651 CG GLN A 44 -13.882 -13.180 1.935 1.00 0.00 C ATOM 652 CD GLN A 44 -12.684 -13.943 1.405 1.00 0.00 C ATOM 653 OE1 GLN A 44 -12.831 -14.987 0.769 1.00 0.00 O ATOM 654 NE2 GLN A 44 -11.490 -13.424 1.664 1.00 0.00 N ATOM 0 H GLN A 44 -13.836 -9.696 2.258 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.031 -10.996 0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -15.685 -12.396 1.092 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -14.531 -12.973 -0.093 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.551 -12.476 2.698 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -14.566 -13.877 2.419 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -11.415 -12.556 2.195 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.647 -13.893 1.332 1.00 0.00 H new ATOM 663 N SER A 45 -14.693 -9.149 -0.828 1.00 0.00 N ATOM 664 CA SER A 45 -15.134 -8.519 -2.067 1.00 0.00 C ATOM 665 C SER A 45 -13.978 -8.397 -3.055 1.00 0.00 C ATOM 666 O SER A 45 -14.101 -8.779 -4.220 1.00 0.00 O ATOM 667 CB SER A 45 -15.722 -7.136 -1.780 1.00 0.00 C ATOM 668 OG SER A 45 -16.723 -6.802 -2.726 1.00 0.00 O ATOM 0 H SER A 45 -14.478 -8.495 -0.076 1.00 0.00 H new ATOM 0 HA SER A 45 -15.905 -9.149 -2.511 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.146 -7.119 -0.776 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.930 -6.388 -1.805 1.00 0.00 H new ATOM 0 HG SER A 45 -17.084 -5.915 -2.520 1.00 0.00 H new ATOM 674 N ILE A 46 -12.858 -7.863 -2.583 1.00 0.00 N ATOM 675 CA ILE A 46 -11.680 -7.691 -3.424 1.00 0.00 C ATOM 676 C ILE A 46 -10.558 -8.632 -2.997 1.00 0.00 C ATOM 677 O ILE A 46 -10.647 -9.291 -1.961 1.00 0.00 O ATOM 678 CB ILE A 46 -11.163 -6.241 -3.380 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.796 -5.850 -1.947 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.208 -5.289 -3.943 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.185 -4.471 -1.835 1.00 0.00 C ATOM 0 H ILE A 46 -12.741 -7.542 -1.622 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.983 -7.929 -4.444 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.267 -6.172 -3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.691 -5.893 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.095 -6.583 -1.547 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.828 -4.268 -3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.425 -5.557 -4.977 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.120 -5.359 -3.351 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.950 -4.261 -0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.272 -4.428 -2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.892 -3.729 -2.204 1.00 0.00 H new ATOM 693 N ASP A 47 -9.502 -8.687 -3.801 1.00 0.00 N ATOM 694 CA ASP A 47 -8.360 -9.545 -3.505 1.00 0.00 C ATOM 695 C ASP A 47 -7.125 -8.712 -3.177 1.00 0.00 C ATOM 696 O ASP A 47 -7.154 -7.483 -3.252 1.00 0.00 O ATOM 697 CB ASP A 47 -8.068 -10.468 -4.690 1.00 0.00 C ATOM 698 CG ASP A 47 -9.222 -11.403 -4.993 1.00 0.00 C ATOM 699 OD1 ASP A 47 -9.259 -12.507 -4.410 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.087 -11.033 -5.814 1.00 0.00 O ATOM 0 H ASP A 47 -9.413 -8.148 -4.662 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.609 -10.152 -2.634 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.851 -9.865 -5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.174 -11.055 -4.478 1.00 0.00 H new ATOM 705 N THR A 48 -6.041 -9.388 -2.811 1.00 0.00 N ATOM 706 CA THR A 48 -4.797 -8.711 -2.469 1.00 0.00 C ATOM 707 C THR A 48 -4.476 -7.610 -3.473 1.00 0.00 C ATOM 708 O THR A 48 -4.342 -6.437 -3.123 1.00 0.00 O ATOM 709 CB THR A 48 -3.616 -9.699 -2.414 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.468 -10.212 -1.085 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.324 -9.024 -2.849 1.00 0.00 C ATOM 0 H THR A 48 -6.000 -10.405 -2.744 1.00 0.00 H new ATOM 0 HA THR A 48 -4.939 -8.270 -1.482 1.00 0.00 H new ATOM 0 HB THR A 48 -3.826 -10.520 -3.099 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.716 -10.840 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.505 -9.742 -2.802 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.430 -8.661 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.111 -8.185 -2.186 1.00 0.00 H new ATOM 719 N PRO A 49 -4.350 -7.992 -4.752 1.00 0.00 N ATOM 720 CA PRO A 49 -4.045 -7.051 -5.834 1.00 0.00 C ATOM 721 C PRO A 49 -5.207 -6.109 -6.128 1.00 0.00 C ATOM 722 O PRO A 49 -5.081 -5.182 -6.927 1.00 0.00 O ATOM 723 CB PRO A 49 -3.780 -7.963 -7.034 1.00 0.00 C ATOM 724 CG PRO A 49 -4.537 -9.211 -6.736 1.00 0.00 C ATOM 725 CD PRO A 49 -4.497 -9.373 -5.242 1.00 0.00 C ATOM 0 HA PRO A 49 -3.208 -6.400 -5.583 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.121 -7.505 -7.962 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.715 -8.164 -7.151 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.564 -9.139 -7.093 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.086 -10.069 -7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.407 -9.839 -4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.663 -10.001 -4.928 1.00 0.00 H new ATOM 733 N GLY A 50 -6.340 -6.353 -5.475 1.00 0.00 N ATOM 734 CA GLY A 50 -7.509 -5.517 -5.680 1.00 0.00 C ATOM 735 C GLY A 50 -7.504 -4.287 -4.795 1.00 0.00 C ATOM 736 O GLY A 50 -7.982 -3.224 -5.193 1.00 0.00 O ATOM 0 H GLY A 50 -6.469 -7.114 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.553 -5.209 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.408 -6.100 -5.481 1.00 0.00 H new ATOM 740 N VAL A 51 -6.965 -4.430 -3.588 1.00 0.00 N ATOM 741 CA VAL A 51 -6.901 -3.322 -2.643 1.00 0.00 C ATOM 742 C VAL A 51 -5.793 -2.343 -3.017 1.00 0.00 C ATOM 743 O VAL A 51 -5.854 -1.162 -2.677 1.00 0.00 O ATOM 744 CB VAL A 51 -6.665 -3.822 -1.206 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.274 -4.425 -1.072 1.00 0.00 C ATOM 746 CG2 VAL A 51 -6.863 -2.691 -0.208 1.00 0.00 C ATOM 0 H VAL A 51 -6.566 -5.303 -3.242 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.863 -2.812 -2.689 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.396 -4.601 -0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.125 -4.773 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.174 -5.265 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.525 -3.670 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.692 -3.063 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.158 -1.888 -0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.881 -2.310 -0.287 1.00 0.00 H new ATOM 756 N ILE A 52 -4.783 -2.843 -3.720 1.00 0.00 N ATOM 757 CA ILE A 52 -3.662 -2.013 -4.142 1.00 0.00 C ATOM 758 C ILE A 52 -4.079 -1.043 -5.243 1.00 0.00 C ATOM 759 O ILE A 52 -3.660 0.114 -5.256 1.00 0.00 O ATOM 760 CB ILE A 52 -2.486 -2.870 -4.648 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.006 -3.817 -3.546 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.346 -1.979 -5.120 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.100 -4.919 -4.049 1.00 0.00 C ATOM 0 H ILE A 52 -4.718 -3.819 -4.009 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.341 -1.449 -3.266 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.828 -3.468 -5.493 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.477 -3.240 -2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.873 -4.264 -3.059 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.523 -2.599 -5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.695 -1.341 -5.932 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.003 -1.358 -4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.799 -5.552 -3.214 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.633 -5.520 -4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.215 -4.480 -4.510 1.00 0.00 H new ATOM 775 N ARG A 53 -4.909 -1.523 -6.163 1.00 0.00 N ATOM 776 CA ARG A 53 -5.384 -0.699 -7.268 1.00 0.00 C ATOM 777 C ARG A 53 -6.089 0.551 -6.749 1.00 0.00 C ATOM 778 O ARG A 53 -5.874 1.652 -7.256 1.00 0.00 O ATOM 779 CB ARG A 53 -6.335 -1.501 -8.158 1.00 0.00 C ATOM 780 CG ARG A 53 -7.065 -0.654 -9.188 1.00 0.00 C ATOM 781 CD ARG A 53 -7.525 -1.490 -10.372 1.00 0.00 C ATOM 782 NE ARG A 53 -7.709 -0.681 -11.574 1.00 0.00 N ATOM 783 CZ ARG A 53 -8.758 0.108 -11.775 1.00 0.00 C ATOM 784 NH1 ARG A 53 -9.712 0.196 -10.858 1.00 0.00 N ATOM 785 NH2 ARG A 53 -8.854 0.813 -12.895 1.00 0.00 N ATOM 0 H ARG A 53 -5.267 -2.478 -6.165 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.520 -0.391 -7.857 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.769 -2.277 -8.673 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.069 -2.006 -7.529 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.927 -0.176 -8.722 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.408 0.143 -9.537 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.792 -2.272 -10.570 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.462 -1.987 -10.123 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.993 -0.724 -12.299 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.641 -0.343 -9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.516 0.803 -11.016 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.122 0.749 -13.602 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.660 1.419 -13.049 1.00 0.00 H new ATOM 799 N ARG A 54 -6.931 0.372 -5.736 1.00 0.00 N ATOM 800 CA ARG A 54 -7.668 1.485 -5.150 1.00 0.00 C ATOM 801 C ARG A 54 -6.730 2.420 -4.393 1.00 0.00 C ATOM 802 O ARG A 54 -6.586 3.591 -4.746 1.00 0.00 O ATOM 803 CB ARG A 54 -8.756 0.964 -4.208 1.00 0.00 C ATOM 804 CG ARG A 54 -10.087 0.709 -4.897 1.00 0.00 C ATOM 805 CD ARG A 54 -10.800 2.011 -5.230 1.00 0.00 C ATOM 806 NE ARG A 54 -11.999 1.788 -6.034 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.892 2.735 -6.299 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.722 3.962 -5.827 1.00 0.00 N ATOM 809 NH2 ARG A 54 -13.958 2.455 -7.038 1.00 0.00 N ATOM 0 H ARG A 54 -7.119 -0.533 -5.304 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.135 2.045 -5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.412 0.038 -3.746 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.905 1.685 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.921 0.139 -5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.721 0.100 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.073 2.522 -4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.119 2.670 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.159 0.854 -6.412 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.904 4.181 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.409 4.687 -6.032 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.092 1.512 -7.403 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.643 3.183 -7.241 1.00 0.00 H new ATOM 823 N VAL A 55 -6.094 1.895 -3.350 1.00 0.00 N ATOM 824 CA VAL A 55 -5.170 2.683 -2.543 1.00 0.00 C ATOM 825 C VAL A 55 -4.280 3.555 -3.421 1.00 0.00 C ATOM 826 O VAL A 55 -4.166 4.761 -3.204 1.00 0.00 O ATOM 827 CB VAL A 55 -4.282 1.780 -1.667 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.297 2.617 -0.864 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.137 0.922 -0.747 1.00 0.00 C ATOM 0 H VAL A 55 -6.202 0.928 -3.044 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.775 3.321 -1.899 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.713 1.118 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.678 1.962 -0.251 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.662 3.184 -1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.845 3.305 -0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.493 0.290 -0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.734 1.565 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.798 0.295 -1.345 1.00 0.00 H new ATOM 839 N SER A 56 -3.650 2.936 -4.415 1.00 0.00 N ATOM 840 CA SER A 56 -2.767 3.655 -5.326 1.00 0.00 C ATOM 841 C SER A 56 -3.331 5.034 -5.655 1.00 0.00 C ATOM 842 O SER A 56 -2.616 6.034 -5.615 1.00 0.00 O ATOM 843 CB SER A 56 -2.564 2.854 -6.613 1.00 0.00 C ATOM 844 OG SER A 56 -1.928 1.615 -6.348 1.00 0.00 O ATOM 0 H SER A 56 -3.735 1.938 -4.610 1.00 0.00 H new ATOM 0 HA SER A 56 -1.804 3.784 -4.832 1.00 0.00 H new ATOM 0 HB2 SER A 56 -3.528 2.677 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.962 3.433 -7.314 1.00 0.00 H new ATOM 0 HG SER A 56 -2.606 0.918 -6.229 1.00 0.00 H new ATOM 850 N GLN A 57 -4.619 5.076 -5.981 1.00 0.00 N ATOM 851 CA GLN A 57 -5.280 6.331 -6.318 1.00 0.00 C ATOM 852 C GLN A 57 -5.472 7.196 -5.077 1.00 0.00 C ATOM 853 O GLN A 57 -5.287 8.413 -5.120 1.00 0.00 O ATOM 854 CB GLN A 57 -6.633 6.058 -6.978 1.00 0.00 C ATOM 855 CG GLN A 57 -6.538 5.192 -8.224 1.00 0.00 C ATOM 856 CD GLN A 57 -5.519 5.710 -9.220 1.00 0.00 C ATOM 857 OE1 GLN A 57 -4.373 5.261 -9.244 1.00 0.00 O ATOM 858 NE2 GLN A 57 -5.933 6.662 -10.049 1.00 0.00 N ATOM 0 H GLN A 57 -5.225 4.256 -6.019 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.643 6.870 -7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.288 5.571 -6.256 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.098 7.008 -7.240 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -6.273 4.175 -7.935 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.516 5.143 -8.703 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.892 7.005 -9.994 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.292 7.050 -10.741 1.00 0.00 H new ATOM 867 N LEU A 58 -5.845 6.561 -3.971 1.00 0.00 N ATOM 868 CA LEU A 58 -6.063 7.272 -2.717 1.00 0.00 C ATOM 869 C LEU A 58 -4.830 8.082 -2.328 1.00 0.00 C ATOM 870 O LEU A 58 -4.923 9.276 -2.043 1.00 0.00 O ATOM 871 CB LEU A 58 -6.411 6.285 -1.601 1.00 0.00 C ATOM 872 CG LEU A 58 -6.601 6.885 -0.208 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.725 7.909 -0.217 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.882 5.791 0.811 1.00 0.00 C ATOM 0 H LEU A 58 -6.003 5.555 -3.918 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.897 7.959 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.327 5.763 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.621 5.536 -1.547 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.678 7.391 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.846 8.325 0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.483 8.709 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.653 7.427 -0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.014 6.237 1.797 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.789 5.256 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.044 5.095 0.838 1.00 0.00 H new ATOM 886 N PHE A 59 -3.675 7.424 -2.321 1.00 0.00 N ATOM 887 CA PHE A 59 -2.423 8.083 -1.970 1.00 0.00 C ATOM 888 C PHE A 59 -1.625 8.439 -3.221 1.00 0.00 C ATOM 889 O PHE A 59 -0.397 8.354 -3.233 1.00 0.00 O ATOM 890 CB PHE A 59 -1.587 7.182 -1.058 1.00 0.00 C ATOM 891 CG PHE A 59 -2.316 6.739 0.179 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.411 7.448 0.645 1.00 0.00 C ATOM 893 CD2 PHE A 59 -1.906 5.613 0.874 1.00 0.00 C ATOM 894 CE1 PHE A 59 -4.082 7.044 1.783 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.574 5.203 2.013 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.664 5.919 2.467 1.00 0.00 C ATOM 0 H PHE A 59 -3.581 6.436 -2.554 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.663 9.005 -1.440 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.272 6.302 -1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.682 7.714 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.744 8.327 0.113 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.055 5.049 0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.933 7.607 2.138 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.244 4.324 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.189 5.600 3.355 1.00 0.00 H new ATOM 906 N HIS A 60 -2.333 8.838 -4.273 1.00 0.00 N ATOM 907 CA HIS A 60 -1.692 9.207 -5.530 1.00 0.00 C ATOM 908 C HIS A 60 -0.655 10.304 -5.309 1.00 0.00 C ATOM 909 O HIS A 60 0.404 10.305 -5.936 1.00 0.00 O ATOM 910 CB HIS A 60 -2.739 9.675 -6.542 1.00 0.00 C ATOM 911 CG HIS A 60 -3.361 10.992 -6.196 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.884 11.446 -5.032 1.00 0.00 N flip ATOM 913 CD2 HIS A 60 -3.499 12.021 -7.103 1.00 0.00 C flip ATOM 914 CE1 HIS A 60 -4.323 12.728 -5.256 1.00 0.00 C flip ATOM 915 NE2 HIS A 60 -4.079 13.051 -6.513 1.00 0.00 N flip ATOM 0 H HIS A 60 -3.350 8.914 -4.280 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.185 8.326 -5.924 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.274 9.749 -7.525 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.523 8.921 -6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.182 11.990 -8.135 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.792 13.368 -4.523 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.301 13.944 -6.953 1.00 0.00 H new ATOM 924 N GLU A 61 -0.969 11.237 -4.416 1.00 0.00 N ATOM 925 CA GLU A 61 -0.064 12.341 -4.115 1.00 0.00 C ATOM 926 C GLU A 61 1.067 11.882 -3.199 1.00 0.00 C ATOM 927 O GLU A 61 1.987 12.644 -2.901 1.00 0.00 O ATOM 928 CB GLU A 61 -0.829 13.493 -3.461 1.00 0.00 C ATOM 929 CG GLU A 61 -1.530 14.401 -4.457 1.00 0.00 C ATOM 930 CD GLU A 61 -2.201 15.588 -3.793 1.00 0.00 C ATOM 931 OE1 GLU A 61 -1.529 16.624 -3.608 1.00 0.00 O ATOM 932 OE2 GLU A 61 -3.399 15.480 -3.459 1.00 0.00 O ATOM 0 H GLU A 61 -1.842 11.251 -3.889 1.00 0.00 H new ATOM 0 HA GLU A 61 0.369 12.689 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.568 13.083 -2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.135 14.087 -2.866 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.806 14.760 -5.188 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.277 13.826 -5.004 1.00 0.00 H new ATOM 939 N HIS A 62 0.991 10.631 -2.754 1.00 0.00 N ATOM 940 CA HIS A 62 2.008 10.070 -1.872 1.00 0.00 C ATOM 941 C HIS A 62 2.516 8.736 -2.409 1.00 0.00 C ATOM 942 O HIS A 62 2.040 7.665 -2.032 1.00 0.00 O ATOM 943 CB HIS A 62 1.445 9.885 -0.463 1.00 0.00 C ATOM 944 CG HIS A 62 0.703 11.082 0.048 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.287 12.047 0.841 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.582 11.468 -0.127 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.392 12.974 1.134 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.750 12.646 0.558 1.00 0.00 N ATOM 0 H HIS A 62 0.236 9.987 -2.990 1.00 0.00 H new ATOM 0 HA HIS A 62 2.844 10.768 -1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.776 9.024 -0.458 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.264 9.657 0.219 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.335 10.947 -0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.565 13.850 1.741 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.617 13.181 0.613 1.00 0.00 H new ATOM 957 N PRO A 63 3.507 8.799 -3.312 1.00 0.00 N ATOM 958 CA PRO A 63 4.101 7.605 -3.920 1.00 0.00 C ATOM 959 C PRO A 63 4.927 6.798 -2.925 1.00 0.00 C ATOM 960 O PRO A 63 5.236 5.630 -3.163 1.00 0.00 O ATOM 961 CB PRO A 63 4.998 8.176 -5.021 1.00 0.00 C ATOM 962 CG PRO A 63 5.329 9.555 -4.562 1.00 0.00 C ATOM 963 CD PRO A 63 4.123 10.041 -3.808 1.00 0.00 C ATOM 0 HA PRO A 63 3.342 6.914 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.898 7.575 -5.150 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.484 8.191 -5.982 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.213 9.552 -3.924 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.548 10.206 -5.408 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.401 10.706 -2.990 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.443 10.597 -4.453 1.00 0.00 H new ATOM 971 N ASP A 64 5.282 7.427 -1.810 1.00 0.00 N ATOM 972 CA ASP A 64 6.072 6.766 -0.777 1.00 0.00 C ATOM 973 C ASP A 64 5.199 5.843 0.067 1.00 0.00 C ATOM 974 O ASP A 64 5.629 4.761 0.470 1.00 0.00 O ATOM 975 CB ASP A 64 6.752 7.804 0.117 1.00 0.00 C ATOM 976 CG ASP A 64 7.231 7.214 1.429 1.00 0.00 C ATOM 977 OD1 ASP A 64 6.377 6.902 2.286 1.00 0.00 O ATOM 978 OD2 ASP A 64 8.458 7.062 1.598 1.00 0.00 O ATOM 0 H ASP A 64 5.035 8.394 -1.598 1.00 0.00 H new ATOM 0 HA ASP A 64 6.837 6.164 -1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.600 8.237 -0.414 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.055 8.617 0.321 1.00 0.00 H new ATOM 983 N LEU A 65 3.972 6.277 0.333 1.00 0.00 N ATOM 984 CA LEU A 65 3.038 5.491 1.131 1.00 0.00 C ATOM 985 C LEU A 65 2.493 4.314 0.328 1.00 0.00 C ATOM 986 O LEU A 65 2.293 3.224 0.864 1.00 0.00 O ATOM 987 CB LEU A 65 1.884 6.370 1.616 1.00 0.00 C ATOM 988 CG LEU A 65 2.150 7.189 2.880 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.132 8.310 3.013 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.124 6.294 4.111 1.00 0.00 C ATOM 0 H LEU A 65 3.601 7.169 0.007 1.00 0.00 H new ATOM 0 HA LEU A 65 3.576 5.100 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.614 7.056 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.018 5.732 1.796 1.00 0.00 H new ATOM 0 HG LEU A 65 3.142 7.634 2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.337 8.882 3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.199 8.967 2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.129 7.886 3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.315 6.894 5.001 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.146 5.820 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.892 5.526 4.019 1.00 0.00 H new ATOM 1002 N ILE A 66 2.257 4.542 -0.959 1.00 0.00 N ATOM 1003 CA ILE A 66 1.739 3.499 -1.837 1.00 0.00 C ATOM 1004 C ILE A 66 2.692 2.311 -1.902 1.00 0.00 C ATOM 1005 O ILE A 66 2.280 1.161 -1.747 1.00 0.00 O ATOM 1006 CB ILE A 66 1.500 4.031 -3.262 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.397 5.091 -3.257 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.139 2.888 -4.200 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.183 5.746 -4.603 1.00 0.00 C ATOM 0 H ILE A 66 2.416 5.439 -1.418 1.00 0.00 H new ATOM 0 HA ILE A 66 0.788 3.175 -1.415 1.00 0.00 H new ATOM 0 HB ILE A 66 2.420 4.493 -3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.537 4.631 -2.933 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.645 5.858 -2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.973 3.280 -5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.954 2.165 -4.223 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.231 2.400 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.613 6.486 -4.525 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.104 6.236 -4.920 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.096 4.989 -5.336 1.00 0.00 H new ATOM 1021 N VAL A 67 3.970 2.597 -2.130 1.00 0.00 N ATOM 1022 CA VAL A 67 4.984 1.552 -2.213 1.00 0.00 C ATOM 1023 C VAL A 67 5.186 0.874 -0.863 1.00 0.00 C ATOM 1024 O VAL A 67 5.313 -0.347 -0.782 1.00 0.00 O ATOM 1025 CB VAL A 67 6.332 2.116 -2.700 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.407 1.040 -2.658 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.195 2.689 -4.102 1.00 0.00 C ATOM 0 H VAL A 67 4.328 3.543 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 67 4.624 0.818 -2.934 1.00 0.00 H new ATOM 0 HB VAL A 67 6.632 2.922 -2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.352 1.456 -3.005 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.523 0.681 -1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.117 0.211 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.157 3.083 -4.430 1.00 0.00 H new ATOM 0 HG22 VAL A 67 5.872 1.904 -4.786 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.457 3.491 -4.097 1.00 0.00 H new ATOM 1037 N GLY A 68 5.215 1.677 0.198 1.00 0.00 N ATOM 1038 CA GLY A 68 5.402 1.137 1.532 1.00 0.00 C ATOM 1039 C GLY A 68 4.487 -0.039 1.815 1.00 0.00 C ATOM 1040 O GLY A 68 4.928 -1.068 2.326 1.00 0.00 O ATOM 0 H GLY A 68 5.112 2.691 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.439 0.824 1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.219 1.921 2.267 1.00 0.00 H new ATOM 1044 N PHE A 69 3.210 0.115 1.483 1.00 0.00 N ATOM 1045 CA PHE A 69 2.230 -0.942 1.707 1.00 0.00 C ATOM 1046 C PHE A 69 2.674 -2.245 1.049 1.00 0.00 C ATOM 1047 O PHE A 69 2.723 -3.292 1.693 1.00 0.00 O ATOM 1048 CB PHE A 69 0.863 -0.523 1.162 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.157 -1.625 1.190 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.642 -2.107 2.395 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.632 -2.178 0.012 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.581 -3.121 2.425 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.571 -3.192 0.035 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.046 -3.664 1.243 1.00 0.00 C ATOM 0 H PHE A 69 2.829 0.961 1.058 1.00 0.00 H new ATOM 0 HA PHE A 69 2.151 -1.107 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.491 0.320 1.745 1.00 0.00 H new ATOM 0 HB3 PHE A 69 0.981 -0.174 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.282 -1.685 3.322 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.264 -1.813 -0.935 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.951 -3.488 3.371 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.933 -3.615 -0.891 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.780 -4.456 1.263 1.00 0.00 H new ATOM 1064 N ASN A 70 2.998 -2.171 -0.238 1.00 0.00 N ATOM 1065 CA ASN A 70 3.438 -3.344 -0.984 1.00 0.00 C ATOM 1066 C ASN A 70 4.647 -3.992 -0.315 1.00 0.00 C ATOM 1067 O ASN A 70 4.571 -5.122 0.166 1.00 0.00 O ATOM 1068 CB ASN A 70 3.783 -2.959 -2.424 1.00 0.00 C ATOM 1069 CG ASN A 70 2.656 -2.209 -3.108 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.678 -1.820 -2.470 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.788 -2.005 -4.413 1.00 0.00 N ATOM 0 H ASN A 70 2.964 -1.311 -0.786 1.00 0.00 H new ATOM 0 HA ASN A 70 2.621 -4.065 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.681 -2.341 -2.427 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.014 -3.860 -2.993 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.061 -1.508 -4.928 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.616 -2.345 -4.901 1.00 0.00 H new ATOM 1078 N ALA A 71 5.761 -3.268 -0.290 1.00 0.00 N ATOM 1079 CA ALA A 71 6.985 -3.771 0.321 1.00 0.00 C ATOM 1080 C ALA A 71 6.719 -4.302 1.726 1.00 0.00 C ATOM 1081 O ALA A 71 7.002 -5.462 2.026 1.00 0.00 O ATOM 1082 CB ALA A 71 8.043 -2.679 0.359 1.00 0.00 C ATOM 0 H ALA A 71 5.841 -2.331 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 71 7.353 -4.597 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.952 -3.069 0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.262 -2.349 -0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.675 -1.836 0.943 1.00 0.00 H new ATOM 1088 N PHE A 72 6.175 -3.445 2.584 1.00 0.00 N ATOM 1089 CA PHE A 72 5.872 -3.827 3.958 1.00 0.00 C ATOM 1090 C PHE A 72 5.041 -5.106 3.997 1.00 0.00 C ATOM 1091 O PHE A 72 5.470 -6.123 4.544 1.00 0.00 O ATOM 1092 CB PHE A 72 5.125 -2.698 4.671 1.00 0.00 C ATOM 1093 CG PHE A 72 5.193 -2.787 6.169 1.00 0.00 C ATOM 1094 CD1 PHE A 72 6.403 -3.002 6.809 1.00 0.00 C ATOM 1095 CD2 PHE A 72 4.047 -2.655 6.937 1.00 0.00 C ATOM 1096 CE1 PHE A 72 6.468 -3.084 8.188 1.00 0.00 C ATOM 1097 CE2 PHE A 72 4.106 -2.737 8.316 1.00 0.00 C ATOM 1098 CZ PHE A 72 5.318 -2.951 8.942 1.00 0.00 C ATOM 0 H PHE A 72 5.935 -2.481 2.352 1.00 0.00 H new ATOM 0 HA PHE A 72 6.815 -4.012 4.473 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.539 -1.741 4.353 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.080 -2.712 4.361 1.00 0.00 H new ATOM 0 HD1 PHE A 72 7.305 -3.107 6.225 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.097 -2.486 6.453 1.00 0.00 H new ATOM 0 HE1 PHE A 72 7.417 -3.252 8.675 1.00 0.00 H new ATOM 0 HE2 PHE A 72 3.205 -2.634 8.903 1.00 0.00 H new ATOM 0 HZ PHE A 72 5.367 -3.014 10.019 1.00 0.00 H new ATOM 1108 N LEU A 73 3.850 -5.048 3.412 1.00 0.00 N ATOM 1109 CA LEU A 73 2.957 -6.201 3.379 1.00 0.00 C ATOM 1110 C LEU A 73 3.743 -7.494 3.187 1.00 0.00 C ATOM 1111 O LEU A 73 4.444 -7.681 2.192 1.00 0.00 O ATOM 1112 CB LEU A 73 1.930 -6.044 2.257 1.00 0.00 C ATOM 1113 CG LEU A 73 0.750 -7.016 2.285 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -0.396 -6.442 3.104 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.289 -7.337 0.871 1.00 0.00 C ATOM 0 H LEU A 73 3.480 -4.215 2.954 1.00 0.00 H new ATOM 0 HA LEU A 73 2.436 -6.253 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.538 -5.027 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.444 -6.156 1.303 1.00 0.00 H new ATOM 0 HG LEU A 73 1.079 -7.942 2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.227 -7.148 3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.060 -6.265 4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.724 -5.501 2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.551 -8.030 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.021 -6.419 0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.109 -7.792 0.316 1.00 0.00 H new