USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 20 LYS NZ :NH3+ -118:sc= -2.05! (180deg=-2.83!) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= 0.543 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.255 USER MOD Single : A 18 HIS : no HD1:sc= -0.415 K(o=-0.41,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= 0.0289 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00355 X(o=-0.0035,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.354 X(o=-0.35,f=-0.027) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.62 X(o=-1.6,f=-2!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0723) USER MOD Single : A 45 SER OG : rot 108:sc= 0.48 USER MOD Single : A 49 CYS SG : rot -20:sc= 0.623 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -2.198 2.668 1.025 1.00 0.00 N ATOM 187 CA TRP A 15 -2.012 1.602 0.047 1.00 0.00 C ATOM 188 C TRP A 15 -2.205 2.125 -1.372 1.00 0.00 C ATOM 189 O TRP A 15 -3.036 3.000 -1.615 1.00 0.00 O ATOM 190 CB TRP A 15 -2.989 0.457 0.319 1.00 0.00 C ATOM 191 CG TRP A 15 -2.450 -0.571 1.267 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.271 -0.430 2.614 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.018 -1.896 0.940 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.754 -1.589 3.143 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.590 -2.503 2.137 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.952 -2.629 -0.248 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.104 -3.807 2.178 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.469 -3.923 -0.206 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.051 -4.502 1.000 1.00 0.00 C ATOM 0 HA TRP A 15 -0.992 1.230 0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.914 0.867 0.726 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.243 -0.027 -0.624 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.502 0.461 3.180 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.529 -1.743 4.126 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.273 -2.192 -1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.780 -4.254 3.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.413 -4.498 -1.118 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.680 -5.516 1.000 1.00 0.00 H new ATOM 210 N THR A 16 -1.431 1.582 -2.308 1.00 0.00 N ATOM 211 CA THR A 16 -1.517 1.996 -3.703 1.00 0.00 C ATOM 212 C THR A 16 -2.201 0.930 -4.551 1.00 0.00 C ATOM 213 O THR A 16 -1.994 -0.266 -4.347 1.00 0.00 O ATOM 214 CB THR A 16 -0.122 2.285 -4.290 1.00 0.00 C ATOM 215 OG1 THR A 16 0.733 1.152 -4.101 1.00 0.00 O ATOM 216 CG2 THR A 16 0.498 3.510 -3.633 1.00 0.00 C ATOM 0 H THR A 16 -0.739 0.856 -2.125 1.00 0.00 H new ATOM 0 HA THR A 16 -2.110 2.911 -3.726 1.00 0.00 H new ATOM 0 HB THR A 16 -0.234 2.481 -5.356 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.617 1.343 -4.478 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.482 3.695 -4.063 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.141 4.377 -3.803 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.597 3.337 -2.561 1.00 0.00 H new ATOM 224 N ASP A 17 -3.017 1.371 -5.502 1.00 0.00 N ATOM 225 CA ASP A 17 -3.732 0.454 -6.382 1.00 0.00 C ATOM 226 C ASP A 17 -2.853 -0.736 -6.755 1.00 0.00 C ATOM 227 O ASP A 17 -3.301 -1.883 -6.730 1.00 0.00 O ATOM 228 CB ASP A 17 -4.190 1.181 -7.648 1.00 0.00 C ATOM 229 CG ASP A 17 -4.988 2.432 -7.339 1.00 0.00 C ATOM 230 OD1 ASP A 17 -5.927 2.351 -6.520 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.674 3.495 -7.918 1.00 0.00 O ATOM 0 H ASP A 17 -3.200 2.358 -5.683 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.607 0.084 -5.848 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.319 1.448 -8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.797 0.506 -8.252 1.00 0.00 H new ATOM 236 N HIS A 18 -1.601 -0.456 -7.100 1.00 0.00 N ATOM 237 CA HIS A 18 -0.659 -1.504 -7.478 1.00 0.00 C ATOM 238 C HIS A 18 -0.582 -2.580 -6.400 1.00 0.00 C ATOM 239 O HIS A 18 -0.778 -3.763 -6.676 1.00 0.00 O ATOM 240 CB HIS A 18 0.728 -0.909 -7.722 1.00 0.00 C ATOM 241 CG HIS A 18 1.789 -1.940 -7.955 1.00 0.00 C ATOM 242 ND1 HIS A 18 3.070 -1.827 -7.458 1.00 0.00 N ATOM 243 CD2 HIS A 18 1.753 -3.110 -8.636 1.00 0.00 C ATOM 244 CE1 HIS A 18 3.777 -2.882 -7.825 1.00 0.00 C ATOM 245 NE2 HIS A 18 3.000 -3.675 -8.540 1.00 0.00 N ATOM 0 H HIS A 18 -1.215 0.488 -7.126 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.016 -1.964 -8.400 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.683 -0.245 -8.585 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.009 -0.298 -6.864 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.902 -3.522 -9.157 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.813 -3.064 -7.582 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.281 -4.564 -8.954 1.00 0.00 H new ATOM 253 N GLU A 19 -0.296 -2.161 -5.171 1.00 0.00 N ATOM 254 CA GLU A 19 -0.191 -3.090 -4.052 1.00 0.00 C ATOM 255 C GLU A 19 -1.489 -3.871 -3.871 1.00 0.00 C ATOM 256 O GLU A 19 -1.513 -5.096 -3.993 1.00 0.00 O ATOM 257 CB GLU A 19 0.147 -2.336 -2.764 1.00 0.00 C ATOM 258 CG GLU A 19 1.565 -1.791 -2.733 1.00 0.00 C ATOM 259 CD GLU A 19 2.603 -2.846 -3.062 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.754 -3.178 -4.256 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.265 -3.339 -2.125 1.00 0.00 O ATOM 0 H GLU A 19 -0.133 -1.185 -4.925 1.00 0.00 H new ATOM 0 HA GLU A 19 0.610 -3.795 -4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.554 -1.510 -2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.004 -3.003 -1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.650 -0.969 -3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.771 -1.380 -1.745 1.00 0.00 H new ATOM 268 N LYS A 20 -2.569 -3.154 -3.578 1.00 0.00 N ATOM 269 CA LYS A 20 -3.872 -3.778 -3.380 1.00 0.00 C ATOM 270 C LYS A 20 -4.122 -4.860 -4.426 1.00 0.00 C ATOM 271 O LYS A 20 -4.363 -6.018 -4.088 1.00 0.00 O ATOM 272 CB LYS A 20 -4.980 -2.724 -3.446 1.00 0.00 C ATOM 273 CG LYS A 20 -5.081 -1.869 -2.195 1.00 0.00 C ATOM 274 CD LYS A 20 -5.854 -0.587 -2.457 1.00 0.00 C ATOM 275 CE LYS A 20 -7.349 -0.787 -2.258 1.00 0.00 C ATOM 276 NZ LYS A 20 -7.691 -1.024 -0.828 1.00 0.00 N ATOM 0 H LYS A 20 -2.567 -2.139 -3.472 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.879 -4.242 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.804 -2.077 -4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.935 -3.223 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.572 -2.436 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.080 -1.625 -1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.498 0.197 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.664 -0.248 -3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.884 0.091 -2.619 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.685 -1.633 -2.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.117 -1.967 -0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.828 -0.969 -0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.367 -0.302 -0.508 1.00 0.00 H new ATOM 290 N GLU A 21 -4.060 -4.474 -5.697 1.00 0.00 N ATOM 291 CA GLU A 21 -4.279 -5.412 -6.791 1.00 0.00 C ATOM 292 C GLU A 21 -3.569 -6.736 -6.523 1.00 0.00 C ATOM 293 O GLU A 21 -4.129 -7.809 -6.746 1.00 0.00 O ATOM 294 CB GLU A 21 -3.788 -4.815 -8.111 1.00 0.00 C ATOM 295 CG GLU A 21 -4.767 -3.837 -8.739 1.00 0.00 C ATOM 296 CD GLU A 21 -4.651 -3.783 -10.250 1.00 0.00 C ATOM 297 OE1 GLU A 21 -4.305 -4.819 -10.856 1.00 0.00 O ATOM 298 OE2 GLU A 21 -4.905 -2.705 -10.826 1.00 0.00 O ATOM 0 H GLU A 21 -3.860 -3.519 -5.994 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.350 -5.602 -6.863 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.839 -4.306 -7.939 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.593 -5.624 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.783 -4.121 -8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.594 -2.842 -8.329 1.00 0.00 H new ATOM 305 N ILE A 22 -2.332 -6.650 -6.045 1.00 0.00 N ATOM 306 CA ILE A 22 -1.545 -7.840 -5.746 1.00 0.00 C ATOM 307 C ILE A 22 -2.196 -8.667 -4.643 1.00 0.00 C ATOM 308 O ILE A 22 -2.409 -9.871 -4.798 1.00 0.00 O ATOM 309 CB ILE A 22 -0.111 -7.474 -5.320 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.583 -6.671 -6.422 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.682 -8.731 -4.994 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.637 -5.718 -5.903 1.00 0.00 C ATOM 0 H ILE A 22 -1.853 -5.769 -5.857 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.504 -8.429 -6.662 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.161 -6.856 -4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.045 -7.362 -7.127 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.167 -6.105 -6.975 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.693 -8.456 -4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.196 -9.267 -4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.726 -9.372 -5.875 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.087 -5.183 -6.739 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.177 -5.004 -5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.408 -6.280 -5.375 1.00 0.00 H new ATOM 324 N PHE A 23 -2.510 -8.014 -3.529 1.00 0.00 N ATOM 325 CA PHE A 23 -3.138 -8.689 -2.399 1.00 0.00 C ATOM 326 C PHE A 23 -4.358 -9.486 -2.851 1.00 0.00 C ATOM 327 O PHE A 23 -4.518 -10.655 -2.496 1.00 0.00 O ATOM 328 CB PHE A 23 -3.547 -7.671 -1.333 1.00 0.00 C ATOM 329 CG PHE A 23 -4.077 -8.299 -0.076 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.416 -8.637 0.034 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.237 -8.552 0.996 1.00 0.00 C ATOM 332 CE1 PHE A 23 -5.907 -9.215 1.190 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.721 -9.129 2.155 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.058 -9.462 2.251 1.00 0.00 C ATOM 0 H PHE A 23 -2.340 -7.019 -3.385 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.412 -9.381 -1.972 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.685 -7.051 -1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.307 -7.009 -1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.084 -8.447 -0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.190 -8.295 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.953 -9.473 1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.055 -9.319 2.984 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.439 -9.915 3.154 1.00 0.00 H new ATOM 344 N LYS A 24 -5.217 -8.847 -3.637 1.00 0.00 N ATOM 345 CA LYS A 24 -6.423 -9.494 -4.140 1.00 0.00 C ATOM 346 C LYS A 24 -6.078 -10.557 -5.178 1.00 0.00 C ATOM 347 O LYS A 24 -6.643 -11.651 -5.171 1.00 0.00 O ATOM 348 CB LYS A 24 -7.367 -8.457 -4.752 1.00 0.00 C ATOM 349 CG LYS A 24 -8.670 -9.045 -5.263 1.00 0.00 C ATOM 350 CD LYS A 24 -9.218 -8.253 -6.438 1.00 0.00 C ATOM 351 CE LYS A 24 -10.217 -9.069 -7.244 1.00 0.00 C ATOM 352 NZ LYS A 24 -10.674 -8.341 -8.461 1.00 0.00 N ATOM 0 H LYS A 24 -5.100 -7.880 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.921 -9.979 -3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.590 -7.696 -4.004 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.857 -7.956 -5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.509 -10.080 -5.564 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.405 -9.058 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.698 -7.345 -6.073 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.396 -7.942 -7.083 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.761 -10.015 -7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.078 -9.309 -6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.354 -8.930 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.132 -7.450 -8.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.856 -8.134 -9.069 1.00 0.00 H new ATOM 366 N ASP A 25 -5.146 -10.229 -6.066 1.00 0.00 N ATOM 367 CA ASP A 25 -4.724 -11.157 -7.109 1.00 0.00 C ATOM 368 C ASP A 25 -4.356 -12.514 -6.513 1.00 0.00 C ATOM 369 O ASP A 25 -4.877 -13.549 -6.929 1.00 0.00 O ATOM 370 CB ASP A 25 -3.533 -10.585 -7.879 1.00 0.00 C ATOM 371 CG ASP A 25 -3.297 -11.299 -9.195 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.195 -11.259 -10.062 1.00 0.00 O ATOM 373 OD2 ASP A 25 -2.215 -11.901 -9.358 1.00 0.00 O ATOM 0 H ASP A 25 -4.668 -9.328 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.558 -11.296 -7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.702 -9.525 -8.069 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.637 -10.659 -7.263 1.00 0.00 H new ATOM 378 N LYS A 26 -3.453 -12.500 -5.538 1.00 0.00 N ATOM 379 CA LYS A 26 -3.015 -13.727 -4.884 1.00 0.00 C ATOM 380 C LYS A 26 -4.156 -14.363 -4.097 1.00 0.00 C ATOM 381 O LYS A 26 -4.328 -15.582 -4.107 1.00 0.00 O ATOM 382 CB LYS A 26 -1.836 -13.438 -3.952 1.00 0.00 C ATOM 383 CG LYS A 26 -0.484 -13.519 -4.638 1.00 0.00 C ATOM 384 CD LYS A 26 -0.169 -12.243 -5.401 1.00 0.00 C ATOM 385 CE LYS A 26 -0.665 -12.314 -6.837 1.00 0.00 C ATOM 386 NZ LYS A 26 0.251 -13.111 -7.701 1.00 0.00 N ATOM 0 H LYS A 26 -3.010 -11.652 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.697 -14.427 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.958 -12.443 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.857 -14.146 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.292 -13.700 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.473 -14.366 -5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.631 -11.394 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.907 -12.071 -5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.660 -12.758 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.758 -11.305 -7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.461 -12.578 -8.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.136 -13.300 -7.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.204 -14.013 -7.950 1.00 0.00 H new ATOM 400 N PHE A 27 -4.935 -13.528 -3.416 1.00 0.00 N ATOM 401 CA PHE A 27 -6.061 -14.009 -2.624 1.00 0.00 C ATOM 402 C PHE A 27 -6.825 -15.099 -3.369 1.00 0.00 C ATOM 403 O PHE A 27 -7.105 -16.163 -2.816 1.00 0.00 O ATOM 404 CB PHE A 27 -7.004 -12.851 -2.285 1.00 0.00 C ATOM 405 CG PHE A 27 -8.049 -13.208 -1.267 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.696 -13.457 0.050 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.384 -13.295 -1.626 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.655 -13.786 0.990 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.348 -13.623 -0.691 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.982 -13.870 0.618 1.00 0.00 C ATOM 0 H PHE A 27 -4.807 -12.516 -3.397 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.668 -14.433 -1.700 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.417 -12.012 -1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.497 -12.515 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.659 -13.393 0.346 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.675 -13.104 -2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.367 -13.977 2.013 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.386 -13.686 -0.983 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.733 -14.129 1.350 1.00 0.00 H new ATOM 420 N ILE A 28 -7.158 -14.826 -4.626 1.00 0.00 N ATOM 421 CA ILE A 28 -7.888 -15.785 -5.447 1.00 0.00 C ATOM 422 C ILE A 28 -7.194 -17.142 -5.455 1.00 0.00 C ATOM 423 O ILE A 28 -7.746 -18.134 -4.979 1.00 0.00 O ATOM 424 CB ILE A 28 -8.035 -15.286 -6.897 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.748 -13.934 -6.925 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.791 -16.307 -7.734 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.641 -13.220 -8.255 1.00 0.00 C ATOM 0 H ILE A 28 -6.934 -13.950 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.879 -15.890 -5.005 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.040 -15.159 -7.324 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.801 -14.083 -6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.331 -13.297 -6.145 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.887 -15.940 -8.756 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.246 -17.251 -7.737 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.783 -16.463 -7.310 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.170 -12.269 -8.201 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.592 -13.039 -8.487 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.084 -13.838 -9.036 1.00 0.00 H new ATOM 439 N GLN A 29 -5.982 -17.179 -5.998 1.00 0.00 N ATOM 440 CA GLN A 29 -5.212 -18.415 -6.067 1.00 0.00 C ATOM 441 C GLN A 29 -5.105 -19.066 -4.692 1.00 0.00 C ATOM 442 O GLN A 29 -5.200 -20.288 -4.564 1.00 0.00 O ATOM 443 CB GLN A 29 -3.815 -18.140 -6.625 1.00 0.00 C ATOM 444 CG GLN A 29 -3.765 -18.090 -8.144 1.00 0.00 C ATOM 445 CD GLN A 29 -4.032 -16.701 -8.690 1.00 0.00 C ATOM 446 OE1 GLN A 29 -3.112 -15.901 -8.861 1.00 0.00 O ATOM 447 NE2 GLN A 29 -5.297 -16.406 -8.967 1.00 0.00 N ATOM 0 H GLN A 29 -5.512 -16.367 -6.397 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.733 -19.102 -6.735 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.454 -17.192 -6.227 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.133 -18.914 -6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.786 -18.428 -8.483 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.500 -18.784 -8.551 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.028 -17.099 -8.810 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.537 -15.486 -9.337 1.00 0.00 H new ATOM 456 N HIS A 30 -4.905 -18.244 -3.667 1.00 0.00 N ATOM 457 CA HIS A 30 -4.785 -18.742 -2.301 1.00 0.00 C ATOM 458 C HIS A 30 -5.611 -17.892 -1.339 1.00 0.00 C ATOM 459 O HIS A 30 -5.110 -16.962 -0.708 1.00 0.00 O ATOM 460 CB HIS A 30 -3.320 -18.747 -1.865 1.00 0.00 C ATOM 461 CG HIS A 30 -2.514 -19.847 -2.487 1.00 0.00 C ATOM 462 ND1 HIS A 30 -2.732 -21.181 -2.221 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.488 -19.802 -3.368 1.00 0.00 C ATOM 464 CE1 HIS A 30 -1.873 -21.911 -2.910 1.00 0.00 C ATOM 465 NE2 HIS A 30 -1.107 -21.097 -3.615 1.00 0.00 N ATOM 0 H HIS A 30 -4.823 -17.231 -3.756 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.167 -19.763 -2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.870 -17.788 -2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.273 -18.842 -0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.050 -18.913 -3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.808 -22.989 -2.899 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.355 -21.385 -4.241 1.00 0.00 H new ATOM 473 N PRO A 31 -6.907 -18.217 -1.225 1.00 0.00 N ATOM 474 CA PRO A 31 -7.829 -17.497 -0.342 1.00 0.00 C ATOM 475 C PRO A 31 -7.535 -17.747 1.133 1.00 0.00 C ATOM 476 O PRO A 31 -7.205 -18.865 1.530 1.00 0.00 O ATOM 477 CB PRO A 31 -9.199 -18.068 -0.719 1.00 0.00 C ATOM 478 CG PRO A 31 -8.908 -19.423 -1.265 1.00 0.00 C ATOM 479 CD PRO A 31 -7.572 -19.316 -1.947 1.00 0.00 C ATOM 0 HA PRO A 31 -7.753 -16.417 -0.467 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.857 -18.124 0.148 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.699 -17.442 -1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.881 -20.167 -0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.681 -19.735 -1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.007 -20.245 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.679 -19.092 -3.008 1.00 0.00 H new ATOM 487 N LYS A 32 -7.657 -16.700 1.941 1.00 0.00 N ATOM 488 CA LYS A 32 -7.406 -16.806 3.374 1.00 0.00 C ATOM 489 C LYS A 32 -5.979 -17.272 3.643 1.00 0.00 C ATOM 490 O LYS A 32 -5.735 -18.056 4.559 1.00 0.00 O ATOM 491 CB LYS A 32 -8.401 -17.773 4.017 1.00 0.00 C ATOM 492 CG LYS A 32 -9.823 -17.242 4.065 1.00 0.00 C ATOM 493 CD LYS A 32 -10.687 -18.048 5.020 1.00 0.00 C ATOM 494 CE LYS A 32 -10.979 -19.436 4.472 1.00 0.00 C ATOM 495 NZ LYS A 32 -12.163 -20.055 5.131 1.00 0.00 N ATOM 0 H LYS A 32 -7.928 -15.768 1.628 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.535 -15.817 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.391 -18.712 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.072 -17.998 5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.812 -16.197 4.376 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.258 -17.272 3.066 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.183 -18.134 5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.625 -17.521 5.197 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.153 -19.373 3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.108 -20.074 4.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.329 -21.000 4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.987 -20.139 6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.000 -19.459 4.971 1.00 0.00 H new ATOM 509 N ASN A 33 -5.039 -16.785 2.840 1.00 0.00 N ATOM 510 CA ASN A 33 -3.636 -17.152 2.992 1.00 0.00 C ATOM 511 C ASN A 33 -2.742 -15.917 2.948 1.00 0.00 C ATOM 512 O ASN A 33 -1.855 -15.809 2.101 1.00 0.00 O ATOM 513 CB ASN A 33 -3.222 -18.134 1.895 1.00 0.00 C ATOM 514 CG ASN A 33 -1.942 -18.874 2.233 1.00 0.00 C ATOM 515 OD1 ASN A 33 -1.567 -18.986 3.401 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.264 -19.382 1.211 1.00 0.00 N ATOM 0 H ASN A 33 -5.224 -16.134 2.076 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.516 -17.631 3.964 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.024 -18.855 1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.089 -17.593 0.958 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.395 -19.889 1.377 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.612 -19.265 0.259 1.00 0.00 H new ATOM 523 N PHE A 34 -2.983 -14.986 3.865 1.00 0.00 N ATOM 524 CA PHE A 34 -2.200 -13.757 3.931 1.00 0.00 C ATOM 525 C PHE A 34 -0.705 -14.063 3.941 1.00 0.00 C ATOM 526 O PHE A 34 0.086 -13.372 3.301 1.00 0.00 O ATOM 527 CB PHE A 34 -2.576 -12.953 5.178 1.00 0.00 C ATOM 528 CG PHE A 34 -4.049 -12.958 5.473 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.612 -13.967 6.239 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.870 -11.955 4.984 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.967 -13.974 6.511 1.00 0.00 C ATOM 532 CE2 PHE A 34 -6.226 -11.957 5.253 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.774 -12.967 6.019 1.00 0.00 C ATOM 0 H PHE A 34 -3.714 -15.059 4.573 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.425 -13.165 3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.040 -13.358 6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.243 -11.923 5.051 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.985 -14.756 6.627 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -4.446 -11.162 4.386 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.394 -14.766 7.108 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.856 -11.170 4.865 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.833 -12.969 6.233 1.00 0.00 H new ATOM 543 N GLY A 35 -0.326 -15.106 4.675 1.00 0.00 N ATOM 544 CA GLY A 35 1.072 -15.488 4.756 1.00 0.00 C ATOM 545 C GLY A 35 1.742 -15.526 3.397 1.00 0.00 C ATOM 546 O GLY A 35 2.737 -14.839 3.167 1.00 0.00 O ATOM 0 H GLY A 35 -0.962 -15.693 5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.601 -14.785 5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.151 -16.469 5.224 1.00 0.00 H new ATOM 550 N LEU A 36 1.198 -16.335 2.495 1.00 0.00 N ATOM 551 CA LEU A 36 1.751 -16.465 1.151 1.00 0.00 C ATOM 552 C LEU A 36 1.587 -15.165 0.368 1.00 0.00 C ATOM 553 O LEU A 36 2.561 -14.608 -0.140 1.00 0.00 O ATOM 554 CB LEU A 36 1.067 -17.611 0.405 1.00 0.00 C ATOM 555 CG LEU A 36 1.383 -17.723 -1.087 1.00 0.00 C ATOM 556 CD1 LEU A 36 1.286 -19.170 -1.546 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.445 -16.841 -1.898 1.00 0.00 C ATOM 0 H LEU A 36 0.374 -16.911 2.670 1.00 0.00 H new ATOM 0 HA LEU A 36 2.815 -16.683 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.345 -18.549 0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.011 -17.501 0.520 1.00 0.00 H new ATOM 0 HG LEU A 36 2.405 -17.379 -1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.514 -19.230 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.998 -19.777 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.276 -19.541 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.684 -16.933 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.585 -17.155 -1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.563 -15.803 -1.588 1.00 0.00 H new ATOM 569 N ILE A 37 0.351 -14.686 0.278 1.00 0.00 N ATOM 570 CA ILE A 37 0.062 -13.451 -0.440 1.00 0.00 C ATOM 571 C ILE A 37 1.134 -12.398 -0.178 1.00 0.00 C ATOM 572 O ILE A 37 1.790 -11.922 -1.104 1.00 0.00 O ATOM 573 CB ILE A 37 -1.312 -12.878 -0.043 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.418 -13.891 -0.347 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.570 -11.568 -0.772 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.652 -13.712 0.509 1.00 0.00 C ATOM 0 H ILE A 37 -0.466 -15.134 0.693 1.00 0.00 H new ATOM 0 HA ILE A 37 0.051 -13.698 -1.501 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.311 -12.680 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.698 -13.807 -1.397 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.027 -14.898 -0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.544 -11.176 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.796 -10.847 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.555 -11.741 -1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.394 -14.464 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.386 -13.826 1.560 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.067 -12.717 0.346 1.00 0.00 H new ATOM 588 N ALA A 38 1.307 -12.042 1.091 1.00 0.00 N ATOM 589 CA ALA A 38 2.302 -11.049 1.475 1.00 0.00 C ATOM 590 C ALA A 38 3.670 -11.387 0.891 1.00 0.00 C ATOM 591 O ALA A 38 4.381 -10.510 0.402 1.00 0.00 O ATOM 592 CB ALA A 38 2.385 -10.944 2.991 1.00 0.00 C ATOM 0 H ALA A 38 0.771 -12.426 1.869 1.00 0.00 H new ATOM 0 HA ALA A 38 1.992 -10.085 1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.132 -10.199 3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.414 -10.647 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.668 -11.911 3.408 1.00 0.00 H new ATOM 598 N SER A 39 4.032 -12.665 0.946 1.00 0.00 N ATOM 599 CA SER A 39 5.317 -13.118 0.426 1.00 0.00 C ATOM 600 C SER A 39 5.665 -12.392 -0.870 1.00 0.00 C ATOM 601 O SER A 39 6.820 -12.036 -1.105 1.00 0.00 O ATOM 602 CB SER A 39 5.289 -14.628 0.186 1.00 0.00 C ATOM 603 OG SER A 39 6.596 -15.134 -0.028 1.00 0.00 O ATOM 0 H SER A 39 3.454 -13.405 1.345 1.00 0.00 H new ATOM 0 HA SER A 39 6.083 -12.889 1.167 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.838 -15.128 1.043 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.663 -14.851 -0.678 1.00 0.00 H new ATOM 0 HG SER A 39 6.552 -16.102 -0.178 1.00 0.00 H new ATOM 609 N TYR A 40 4.657 -12.177 -1.709 1.00 0.00 N ATOM 610 CA TYR A 40 4.856 -11.496 -2.983 1.00 0.00 C ATOM 611 C TYR A 40 5.275 -10.045 -2.766 1.00 0.00 C ATOM 612 O TYR A 40 6.256 -9.576 -3.344 1.00 0.00 O ATOM 613 CB TYR A 40 3.575 -11.549 -3.818 1.00 0.00 C ATOM 614 CG TYR A 40 3.397 -12.847 -4.572 1.00 0.00 C ATOM 615 CD1 TYR A 40 2.869 -13.969 -3.946 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.757 -12.951 -5.910 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.705 -15.158 -4.631 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.596 -14.135 -6.603 1.00 0.00 C ATOM 619 CZ TYR A 40 3.070 -15.236 -5.959 1.00 0.00 C ATOM 620 OH TYR A 40 2.907 -16.418 -6.645 1.00 0.00 O ATOM 0 H TYR A 40 3.695 -12.464 -1.530 1.00 0.00 H new ATOM 0 HA TYR A 40 5.654 -12.009 -3.520 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.717 -11.399 -3.162 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.581 -10.723 -4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.582 -13.911 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.170 -12.091 -6.417 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.293 -16.021 -4.129 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.880 -14.199 -7.643 1.00 0.00 H new ATOM 0 HH TYR A 40 3.212 -16.304 -7.570 1.00 0.00 H new ATOM 630 N LEU A 41 4.524 -9.339 -1.928 1.00 0.00 N ATOM 631 CA LEU A 41 4.816 -7.939 -1.632 1.00 0.00 C ATOM 632 C LEU A 41 6.290 -7.753 -1.286 1.00 0.00 C ATOM 633 O LEU A 41 6.894 -8.597 -0.625 1.00 0.00 O ATOM 634 CB LEU A 41 3.943 -7.449 -0.475 1.00 0.00 C ATOM 635 CG LEU A 41 2.432 -7.532 -0.693 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.707 -7.661 0.637 1.00 0.00 C ATOM 637 CD2 LEU A 41 1.936 -6.313 -1.457 1.00 0.00 C ATOM 0 H LEU A 41 3.709 -9.712 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 41 4.593 -7.350 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.194 -8.028 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.203 -6.412 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 41 2.218 -8.420 -1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.633 -7.719 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.041 -8.565 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.927 -6.792 1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.859 -6.389 -1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.162 -5.411 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.431 -6.265 -2.427 1.00 0.00 H new ATOM 649 N GLU A 42 6.862 -6.640 -1.737 1.00 0.00 N ATOM 650 CA GLU A 42 8.265 -6.343 -1.474 1.00 0.00 C ATOM 651 C GLU A 42 8.418 -5.541 -0.184 1.00 0.00 C ATOM 652 O GLU A 42 9.267 -5.850 0.654 1.00 0.00 O ATOM 653 CB GLU A 42 8.873 -5.568 -2.644 1.00 0.00 C ATOM 654 CG GLU A 42 9.956 -4.587 -2.227 1.00 0.00 C ATOM 655 CD GLU A 42 11.214 -5.280 -1.740 1.00 0.00 C ATOM 656 OE1 GLU A 42 11.093 -6.307 -1.042 1.00 0.00 O ATOM 657 OE2 GLU A 42 12.320 -4.792 -2.056 1.00 0.00 O ATOM 0 H GLU A 42 6.376 -5.931 -2.285 1.00 0.00 H new ATOM 0 HA GLU A 42 8.795 -7.288 -1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.292 -6.276 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.081 -5.025 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.204 -3.944 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.572 -3.942 -1.437 1.00 0.00 H new ATOM 664 N ARG A 43 7.592 -4.512 -0.032 1.00 0.00 N ATOM 665 CA ARG A 43 7.637 -3.665 1.153 1.00 0.00 C ATOM 666 C ARG A 43 6.632 -4.141 2.199 1.00 0.00 C ATOM 667 O ARG A 43 6.993 -4.409 3.345 1.00 0.00 O ATOM 668 CB ARG A 43 7.348 -2.210 0.778 1.00 0.00 C ATOM 669 CG ARG A 43 7.151 -1.299 1.979 1.00 0.00 C ATOM 670 CD ARG A 43 7.562 0.132 1.666 1.00 0.00 C ATOM 671 NE ARG A 43 8.985 0.357 1.906 1.00 0.00 N ATOM 672 CZ ARG A 43 9.500 0.589 3.108 1.00 0.00 C ATOM 673 NH1 ARG A 43 8.712 0.628 4.174 1.00 0.00 N ATOM 674 NH2 ARG A 43 10.805 0.786 3.246 1.00 0.00 N ATOM 0 H ARG A 43 6.883 -4.245 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 43 8.638 -3.731 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.172 -1.829 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.454 -2.175 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.105 -1.320 2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.737 -1.671 2.820 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.330 0.356 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.978 0.819 2.278 1.00 0.00 H new ATOM 0 HE ARG A 43 9.618 0.335 1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.708 0.480 4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.110 0.806 5.096 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.414 0.759 2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.199 0.964 4.170 1.00 0.00 H new ATOM 688 N LYS A 44 5.370 -4.241 1.797 1.00 0.00 N ATOM 689 CA LYS A 44 4.313 -4.685 2.697 1.00 0.00 C ATOM 690 C LYS A 44 4.670 -6.021 3.339 1.00 0.00 C ATOM 691 O LYS A 44 5.197 -6.918 2.679 1.00 0.00 O ATOM 692 CB LYS A 44 2.988 -4.809 1.940 1.00 0.00 C ATOM 693 CG LYS A 44 2.496 -3.495 1.357 1.00 0.00 C ATOM 694 CD LYS A 44 1.927 -2.586 2.433 1.00 0.00 C ATOM 695 CE LYS A 44 1.617 -1.201 1.886 1.00 0.00 C ATOM 696 NZ LYS A 44 2.857 -0.420 1.619 1.00 0.00 N ATOM 0 H LYS A 44 5.054 -4.020 0.853 1.00 0.00 H new ATOM 0 HA LYS A 44 4.206 -3.940 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.106 -5.533 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.229 -5.204 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.319 -2.990 0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.732 -3.693 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.019 -3.029 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.639 -2.503 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.041 -1.295 0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.993 -0.660 2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.607 0.568 1.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.474 -0.452 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.357 -0.830 0.804 1.00 0.00 H new ATOM 710 N SER A 45 4.378 -6.150 4.630 1.00 0.00 N ATOM 711 CA SER A 45 4.671 -7.377 5.362 1.00 0.00 C ATOM 712 C SER A 45 3.396 -8.177 5.612 1.00 0.00 C ATOM 713 O SER A 45 2.296 -7.734 5.283 1.00 0.00 O ATOM 714 CB SER A 45 5.352 -7.052 6.692 1.00 0.00 C ATOM 715 OG SER A 45 6.426 -6.145 6.507 1.00 0.00 O ATOM 0 H SER A 45 3.939 -5.420 5.190 1.00 0.00 H new ATOM 0 HA SER A 45 5.346 -7.981 4.755 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.625 -6.623 7.381 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.722 -7.970 7.149 1.00 0.00 H new ATOM 0 HG SER A 45 6.174 -5.264 6.855 1.00 0.00 H new ATOM 721 N VAL A 46 3.553 -9.361 6.198 1.00 0.00 N ATOM 722 CA VAL A 46 2.416 -10.223 6.494 1.00 0.00 C ATOM 723 C VAL A 46 1.494 -9.583 7.525 1.00 0.00 C ATOM 724 O VAL A 46 0.306 -9.366 7.283 1.00 0.00 O ATOM 725 CB VAL A 46 2.876 -11.597 7.017 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.869 -12.155 8.011 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.088 -12.563 5.861 1.00 0.00 C ATOM 0 H VAL A 46 4.456 -9.744 6.476 1.00 0.00 H new ATOM 0 HA VAL A 46 1.871 -10.360 5.560 1.00 0.00 H new ATOM 0 HB VAL A 46 3.827 -11.470 7.533 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.211 -13.126 8.369 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.772 -11.471 8.854 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.901 -12.269 7.523 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.413 -13.529 6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.153 -12.687 5.314 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.850 -12.166 5.190 1.00 0.00 H new ATOM 737 N PRO A 47 2.051 -9.269 8.704 1.00 0.00 N ATOM 738 CA PRO A 47 1.297 -8.648 9.796 1.00 0.00 C ATOM 739 C PRO A 47 0.910 -7.205 9.485 1.00 0.00 C ATOM 740 O PRO A 47 0.196 -6.564 10.257 1.00 0.00 O ATOM 741 CB PRO A 47 2.272 -8.696 10.975 1.00 0.00 C ATOM 742 CG PRO A 47 3.623 -8.734 10.347 1.00 0.00 C ATOM 743 CD PRO A 47 3.461 -9.498 9.062 1.00 0.00 C ATOM 0 HA PRO A 47 0.355 -9.163 9.984 1.00 0.00 H new ATOM 0 HB2 PRO A 47 2.159 -7.823 11.618 1.00 0.00 H new ATOM 0 HB3 PRO A 47 2.099 -9.575 11.596 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.994 -7.727 10.158 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.345 -9.222 11.003 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.136 -9.132 8.289 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.675 -10.559 9.195 1.00 0.00 H new ATOM 751 N ASP A 48 1.384 -6.701 8.351 1.00 0.00 N ATOM 752 CA ASP A 48 1.086 -5.335 7.938 1.00 0.00 C ATOM 753 C ASP A 48 -0.141 -5.297 7.033 1.00 0.00 C ATOM 754 O ASP A 48 -1.043 -4.481 7.227 1.00 0.00 O ATOM 755 CB ASP A 48 2.288 -4.725 7.215 1.00 0.00 C ATOM 756 CG ASP A 48 3.407 -4.351 8.166 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.107 -4.004 9.328 1.00 0.00 O ATOM 758 OD2 ASP A 48 4.583 -4.402 7.749 1.00 0.00 O ATOM 0 H ASP A 48 1.976 -7.218 7.701 1.00 0.00 H new ATOM 0 HA ASP A 48 0.874 -4.749 8.832 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.664 -5.435 6.478 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.968 -3.838 6.669 1.00 0.00 H new ATOM 763 N CYS A 49 -0.168 -6.183 6.044 1.00 0.00 N ATOM 764 CA CYS A 49 -1.284 -6.249 5.107 1.00 0.00 C ATOM 765 C CYS A 49 -2.560 -6.697 5.812 1.00 0.00 C ATOM 766 O CYS A 49 -3.635 -6.139 5.588 1.00 0.00 O ATOM 767 CB CYS A 49 -0.958 -7.208 3.960 1.00 0.00 C ATOM 768 SG CYS A 49 -0.478 -8.866 4.498 1.00 0.00 S ATOM 0 H CYS A 49 0.570 -6.866 5.870 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.445 -5.250 4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.828 -7.287 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.150 -6.783 3.364 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.093 -8.825 5.739 1.00 0.00 H new ATOM 774 N VAL A 50 -2.436 -7.708 6.666 1.00 0.00 N ATOM 775 CA VAL A 50 -3.579 -8.233 7.404 1.00 0.00 C ATOM 776 C VAL A 50 -4.505 -7.107 7.853 1.00 0.00 C ATOM 777 O VAL A 50 -5.728 -7.238 7.805 1.00 0.00 O ATOM 778 CB VAL A 50 -3.130 -9.035 8.639 1.00 0.00 C ATOM 779 CG1 VAL A 50 -2.385 -8.141 9.617 1.00 0.00 C ATOM 780 CG2 VAL A 50 -4.326 -9.694 9.309 1.00 0.00 C ATOM 0 H VAL A 50 -1.554 -8.181 6.864 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.117 -8.896 6.726 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.448 -9.820 8.312 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -2.076 -8.727 10.483 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -1.505 -7.723 9.129 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -3.039 -7.332 9.941 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.991 -10.257 10.180 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.035 -8.928 9.623 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.811 -10.370 8.605 1.00 0.00 H new ATOM 790 N LEU A 51 -3.913 -6.000 8.288 1.00 0.00 N ATOM 791 CA LEU A 51 -4.685 -4.849 8.746 1.00 0.00 C ATOM 792 C LEU A 51 -5.762 -4.477 7.731 1.00 0.00 C ATOM 793 O LEU A 51 -6.955 -4.532 8.029 1.00 0.00 O ATOM 794 CB LEU A 51 -3.761 -3.654 8.987 1.00 0.00 C ATOM 795 CG LEU A 51 -2.869 -3.734 10.226 1.00 0.00 C ATOM 796 CD1 LEU A 51 -1.798 -2.656 10.184 1.00 0.00 C ATOM 797 CD2 LEU A 51 -3.704 -3.610 11.493 1.00 0.00 C ATOM 0 H LEU A 51 -2.902 -5.875 8.333 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.172 -5.119 9.683 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.123 -3.532 8.112 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.374 -2.756 9.063 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.376 -4.706 10.233 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.173 -2.729 11.074 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.181 -2.790 9.296 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.271 -1.674 10.152 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.053 -3.669 12.365 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.225 -2.653 11.493 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.433 -4.420 11.529 1.00 0.00 H new ATOM 809 N TYR A 52 -5.332 -4.102 6.532 1.00 0.00 N ATOM 810 CA TYR A 52 -6.260 -3.721 5.473 1.00 0.00 C ATOM 811 C TYR A 52 -7.496 -4.615 5.484 1.00 0.00 C ATOM 812 O TYR A 52 -8.622 -4.135 5.623 1.00 0.00 O ATOM 813 CB TYR A 52 -5.571 -3.802 4.109 1.00 0.00 C ATOM 814 CG TYR A 52 -6.516 -3.626 2.942 1.00 0.00 C ATOM 815 CD1 TYR A 52 -7.069 -2.384 2.652 1.00 0.00 C ATOM 816 CD2 TYR A 52 -6.856 -4.700 2.130 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.934 -2.219 1.588 1.00 0.00 C ATOM 818 CE2 TYR A 52 -7.719 -4.544 1.062 1.00 0.00 C ATOM 819 CZ TYR A 52 -8.255 -3.301 0.795 1.00 0.00 C ATOM 820 OH TYR A 52 -9.115 -3.141 -0.267 1.00 0.00 O ATOM 0 H TYR A 52 -4.348 -4.053 6.269 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.575 -2.693 5.654 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.796 -3.037 4.057 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.073 -4.767 4.020 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.818 -1.534 3.269 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.439 -5.674 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -8.357 -1.248 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.972 -5.390 0.440 1.00 0.00 H new ATOM 0 HH TYR A 52 -9.235 -4.000 -0.723 1.00 0.00 H new ATOM 830 N TYR A 53 -7.278 -5.918 5.338 1.00 0.00 N ATOM 831 CA TYR A 53 -8.374 -6.879 5.329 1.00 0.00 C ATOM 832 C TYR A 53 -9.393 -6.553 6.417 1.00 0.00 C ATOM 833 O TYR A 53 -10.601 -6.585 6.180 1.00 0.00 O ATOM 834 CB TYR A 53 -7.836 -8.298 5.527 1.00 0.00 C ATOM 835 CG TYR A 53 -8.916 -9.323 5.787 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.920 -9.556 4.855 1.00 0.00 C ATOM 837 CD2 TYR A 53 -8.931 -10.062 6.964 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.909 -10.491 5.089 1.00 0.00 C ATOM 839 CE2 TYR A 53 -9.915 -11.002 7.205 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.902 -11.212 6.265 1.00 0.00 C ATOM 841 OH TYR A 53 -11.884 -12.146 6.501 1.00 0.00 O ATOM 0 H TYR A 53 -6.353 -6.332 5.224 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.871 -6.817 4.361 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.274 -8.592 4.641 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.137 -8.299 6.363 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.927 -8.996 3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.160 -9.899 7.703 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.684 -10.657 4.355 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.911 -11.569 8.124 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.733 -12.566 7.374 1.00 0.00 H new ATOM 851 N TYR A 54 -8.897 -6.240 7.609 1.00 0.00 N ATOM 852 CA TYR A 54 -9.764 -5.911 8.734 1.00 0.00 C ATOM 853 C TYR A 54 -10.501 -4.598 8.488 1.00 0.00 C ATOM 854 O TYR A 54 -11.722 -4.521 8.632 1.00 0.00 O ATOM 855 CB TYR A 54 -8.946 -5.815 10.023 1.00 0.00 C ATOM 856 CG TYR A 54 -8.574 -7.160 10.606 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.010 -8.151 9.811 1.00 0.00 C ATOM 858 CD2 TYR A 54 -8.786 -7.440 11.950 1.00 0.00 C ATOM 859 CE1 TYR A 54 -7.670 -9.382 10.339 1.00 0.00 C ATOM 860 CE2 TYR A 54 -8.447 -8.667 12.486 1.00 0.00 C ATOM 861 CZ TYR A 54 -7.890 -9.635 11.677 1.00 0.00 C ATOM 862 OH TYR A 54 -7.552 -10.858 12.207 1.00 0.00 O ATOM 0 H TYR A 54 -7.900 -6.207 7.821 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.501 -6.707 8.837 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.035 -5.250 9.824 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.515 -5.252 10.763 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.835 -7.956 8.763 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.223 -6.685 12.587 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.234 -10.142 9.707 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -8.617 -8.867 13.534 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.771 -10.872 13.162 1.00 0.00 H new ATOM 872 N LEU A 55 -9.751 -3.567 8.114 1.00 0.00 N ATOM 873 CA LEU A 55 -10.332 -2.256 7.846 1.00 0.00 C ATOM 874 C LEU A 55 -11.403 -2.346 6.764 1.00 0.00 C ATOM 875 O LEU A 55 -12.567 -2.018 6.997 1.00 0.00 O ATOM 876 CB LEU A 55 -9.241 -1.271 7.419 1.00 0.00 C ATOM 877 CG LEU A 55 -8.291 -0.803 8.522 1.00 0.00 C ATOM 878 CD1 LEU A 55 -7.101 -1.744 8.636 1.00 0.00 C ATOM 879 CD2 LEU A 55 -7.824 0.620 8.256 1.00 0.00 C ATOM 0 H LEU A 55 -8.740 -3.614 7.990 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.798 -1.898 8.764 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.649 -1.735 6.630 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.721 -0.394 6.984 1.00 0.00 H new ATOM 0 HG LEU A 55 -8.831 -0.816 9.469 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.436 -1.395 9.426 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.452 -2.748 8.875 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.561 -1.764 7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.149 0.936 9.051 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.302 0.659 7.300 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.686 1.286 8.226 1.00 0.00 H new ATOM 891 N THR A 56 -11.003 -2.795 5.578 1.00 0.00 N ATOM 892 CA THR A 56 -11.928 -2.930 4.460 1.00 0.00 C ATOM 893 C THR A 56 -13.140 -3.770 4.847 1.00 0.00 C ATOM 894 O THR A 56 -14.270 -3.459 4.471 1.00 0.00 O ATOM 895 CB THR A 56 -11.243 -3.569 3.238 1.00 0.00 C ATOM 896 OG1 THR A 56 -12.192 -3.742 2.179 1.00 0.00 O ATOM 897 CG2 THR A 56 -10.632 -4.914 3.602 1.00 0.00 C ATOM 0 H THR A 56 -10.044 -3.071 5.367 1.00 0.00 H new ATOM 0 HA THR A 56 -12.256 -1.924 4.198 1.00 0.00 H new ATOM 0 HB THR A 56 -10.446 -2.903 2.907 1.00 0.00 H new ATOM 0 HG1 THR A 56 -11.748 -4.147 1.405 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.154 -5.346 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.889 -4.776 4.388 1.00 0.00 H new ATOM 0 HG23 THR A 56 -11.414 -5.585 3.956 1.00 0.00 H new