USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 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 15 THR OG1 : rot 180:sc= -0.0235 USER MOD Single : A 16 GLN : amide:sc= -0.955 X(o=-0.96,f=-1) USER MOD Single : A 18 GLN : amide:sc= -0.16 X(o=-0.16,f=0.13) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.362 F(o=-1,f=-0.36) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.0131 K(o=0.013,f=-2.4!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.093 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.116 -2.674 -3.782 1.00 0.00 N ATOM 191 CA THR A 15 12.728 -1.630 -4.596 1.00 0.00 C ATOM 192 C THR A 15 11.669 -0.798 -5.309 1.00 0.00 C ATOM 193 O THR A 15 10.561 -1.271 -5.560 1.00 0.00 O ATOM 194 CB THR A 15 13.690 -2.224 -5.641 1.00 0.00 C ATOM 195 OG1 THR A 15 12.950 -2.712 -6.767 1.00 0.00 O ATOM 196 CG2 THR A 15 14.512 -3.355 -5.041 1.00 0.00 C ATOM 0 HA THR A 15 13.292 -0.990 -3.918 1.00 0.00 H new ATOM 0 HB THR A 15 14.369 -1.435 -5.966 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.569 -3.087 -7.428 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.184 -3.758 -5.799 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.096 -2.975 -4.203 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.845 -4.143 -4.691 1.00 0.00 H new ATOM 204 N GLN A 16 12.018 0.442 -5.635 1.00 0.00 N ATOM 205 CA GLN A 16 11.097 1.339 -6.321 1.00 0.00 C ATOM 206 C GLN A 16 10.522 0.679 -7.570 1.00 0.00 C ATOM 207 O GLN A 16 9.394 0.963 -7.971 1.00 0.00 O ATOM 208 CB GLN A 16 11.804 2.642 -6.697 1.00 0.00 C ATOM 209 CG GLN A 16 10.853 3.799 -6.955 1.00 0.00 C ATOM 210 CD GLN A 16 10.220 3.739 -8.332 1.00 0.00 C ATOM 211 OE1 GLN A 16 10.909 3.561 -9.337 1.00 0.00 O ATOM 212 NE2 GLN A 16 8.901 3.887 -8.384 1.00 0.00 N ATOM 0 H GLN A 16 12.932 0.848 -5.435 1.00 0.00 H new ATOM 0 HA GLN A 16 10.276 1.564 -5.641 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.489 2.918 -5.895 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.408 2.473 -7.589 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.068 3.795 -6.198 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.394 4.739 -6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.370 4.032 -7.525 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.419 3.855 -9.283 1.00 0.00 H new ATOM 221 N GLU A 17 11.308 -0.203 -8.182 1.00 0.00 N ATOM 222 CA GLU A 17 10.877 -0.902 -9.387 1.00 0.00 C ATOM 223 C GLU A 17 9.721 -1.850 -9.082 1.00 0.00 C ATOM 224 O GLU A 17 8.870 -2.101 -9.934 1.00 0.00 O ATOM 225 CB GLU A 17 12.044 -1.682 -9.995 1.00 0.00 C ATOM 226 CG GLU A 17 12.943 -0.837 -10.884 1.00 0.00 C ATOM 227 CD GLU A 17 12.251 -0.392 -12.157 1.00 0.00 C ATOM 228 OE1 GLU A 17 12.084 -1.232 -13.066 1.00 0.00 O ATOM 229 OE2 GLU A 17 11.879 0.796 -12.246 1.00 0.00 O ATOM 0 H GLU A 17 12.245 -0.450 -7.863 1.00 0.00 H new ATOM 0 HA GLU A 17 10.533 -0.157 -10.105 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.642 -2.111 -9.191 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.650 -2.514 -10.578 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.275 0.041 -10.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.835 -1.408 -11.140 1.00 0.00 H new ATOM 236 N GLN A 18 9.700 -2.373 -7.860 1.00 0.00 N ATOM 237 CA GLN A 18 8.649 -3.295 -7.443 1.00 0.00 C ATOM 238 C GLN A 18 7.488 -2.543 -6.802 1.00 0.00 C ATOM 239 O GLN A 18 6.323 -2.835 -7.071 1.00 0.00 O ATOM 240 CB GLN A 18 9.208 -4.327 -6.461 1.00 0.00 C ATOM 241 CG GLN A 18 10.373 -5.128 -7.019 1.00 0.00 C ATOM 242 CD GLN A 18 11.050 -5.984 -5.967 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.393 -5.504 -4.886 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.246 -7.260 -6.276 1.00 0.00 N ATOM 0 H GLN A 18 10.397 -2.175 -7.142 1.00 0.00 H new ATOM 0 HA GLN A 18 8.279 -3.810 -8.330 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.531 -3.816 -5.554 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.411 -5.013 -6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.016 -5.767 -7.827 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.104 -4.445 -7.452 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.946 -7.617 -7.183 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.696 -7.884 -5.606 1.00 0.00 H new ATOM 253 N ILE A 19 7.814 -1.573 -5.952 1.00 0.00 N ATOM 254 CA ILE A 19 6.798 -0.779 -5.274 1.00 0.00 C ATOM 255 C ILE A 19 5.848 -0.131 -6.276 1.00 0.00 C ATOM 256 O ILE A 19 4.646 -0.032 -6.031 1.00 0.00 O ATOM 257 CB ILE A 19 7.432 0.318 -4.399 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.320 -0.307 -3.322 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.351 1.181 -3.767 1.00 0.00 C ATOM 260 CD1 ILE A 19 8.881 0.698 -2.341 1.00 0.00 C ATOM 0 H ILE A 19 8.774 -1.319 -5.718 1.00 0.00 H new ATOM 0 HA ILE A 19 6.237 -1.462 -4.635 1.00 0.00 H new ATOM 0 HB ILE A 19 8.053 0.953 -5.031 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.743 -1.053 -2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.145 -0.832 -3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.814 1.952 -3.151 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.756 1.651 -4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.706 0.559 -3.146 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.500 0.183 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.486 1.430 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.062 1.206 -1.832 1.00 0.00 H new ATOM 272 N GLU A 20 6.397 0.309 -7.403 1.00 0.00 N ATOM 273 CA GLU A 20 5.597 0.948 -8.442 1.00 0.00 C ATOM 274 C GLU A 20 4.501 0.009 -8.940 1.00 0.00 C ATOM 275 O GLU A 20 3.357 0.420 -9.130 1.00 0.00 O ATOM 276 CB GLU A 20 6.486 1.375 -9.611 1.00 0.00 C ATOM 277 CG GLU A 20 7.303 0.239 -10.203 1.00 0.00 C ATOM 278 CD GLU A 20 8.174 0.686 -11.360 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.668 1.833 -11.324 1.00 0.00 O ATOM 280 OE2 GLU A 20 8.362 -0.111 -12.304 1.00 0.00 O ATOM 0 H GLU A 20 7.391 0.235 -7.620 1.00 0.00 H new ATOM 0 HA GLU A 20 5.127 1.832 -8.010 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.861 1.807 -10.393 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.163 2.160 -9.274 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.933 -0.194 -9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.630 -0.548 -10.543 1.00 0.00 H new ATOM 287 N ALA A 21 4.862 -1.253 -9.149 1.00 0.00 N ATOM 288 CA ALA A 21 3.910 -2.250 -9.622 1.00 0.00 C ATOM 289 C ALA A 21 3.009 -2.732 -8.489 1.00 0.00 C ATOM 290 O ALA A 21 1.855 -3.096 -8.713 1.00 0.00 O ATOM 291 CB ALA A 21 4.646 -3.425 -10.251 1.00 0.00 C ATOM 0 H ALA A 21 5.806 -1.609 -8.998 1.00 0.00 H new ATOM 0 HA ALA A 21 3.279 -1.783 -10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.923 -4.162 -10.600 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.241 -3.073 -11.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.302 -3.882 -9.510 1.00 0.00 H new ATOM 297 N LEU A 22 3.546 -2.732 -7.274 1.00 0.00 N ATOM 298 CA LEU A 22 2.790 -3.170 -6.105 1.00 0.00 C ATOM 299 C LEU A 22 1.757 -2.124 -5.701 1.00 0.00 C ATOM 300 O LEU A 22 0.767 -2.438 -5.042 1.00 0.00 O ATOM 301 CB LEU A 22 3.737 -3.447 -4.937 1.00 0.00 C ATOM 302 CG LEU A 22 4.458 -4.795 -4.960 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.811 -4.689 -4.275 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.604 -5.867 -4.298 1.00 0.00 C ATOM 0 H LEU A 22 4.500 -2.434 -7.072 1.00 0.00 H new ATOM 0 HA LEU A 22 2.265 -4.089 -6.365 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.488 -2.657 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.168 -3.378 -4.010 1.00 0.00 H new ATOM 0 HG LEU A 22 4.623 -5.080 -5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.309 -5.658 -4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.424 -3.952 -4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.671 -4.381 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.132 -6.820 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.408 -5.588 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.659 -5.962 -4.833 1.00 0.00 H new ATOM 316 N GLU A 23 1.994 -0.879 -6.103 1.00 0.00 N ATOM 317 CA GLU A 23 1.082 0.213 -5.784 1.00 0.00 C ATOM 318 C GLU A 23 -0.037 0.307 -6.817 1.00 0.00 C ATOM 319 O GLU A 23 -1.196 0.545 -6.474 1.00 0.00 O ATOM 320 CB GLU A 23 1.843 1.540 -5.717 1.00 0.00 C ATOM 321 CG GLU A 23 2.446 1.827 -4.353 1.00 0.00 C ATOM 322 CD GLU A 23 2.623 3.311 -4.095 1.00 0.00 C ATOM 323 OE1 GLU A 23 1.614 4.045 -4.134 1.00 0.00 O ATOM 324 OE2 GLU A 23 3.772 3.737 -3.854 1.00 0.00 O ATOM 0 H GLU A 23 2.809 -0.602 -6.650 1.00 0.00 H new ATOM 0 HA GLU A 23 0.637 0.008 -4.810 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.639 1.531 -6.462 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.166 2.351 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.806 1.401 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.413 1.330 -4.275 1.00 0.00 H new ATOM 331 N LYS A 24 0.317 0.121 -8.084 1.00 0.00 N ATOM 332 CA LYS A 24 -0.654 0.184 -9.169 1.00 0.00 C ATOM 333 C LYS A 24 -1.744 -0.868 -8.985 1.00 0.00 C ATOM 334 O LYS A 24 -2.898 -0.648 -9.347 1.00 0.00 O ATOM 335 CB LYS A 24 0.041 -0.017 -10.517 1.00 0.00 C ATOM 336 CG LYS A 24 -0.662 0.674 -11.672 1.00 0.00 C ATOM 337 CD LYS A 24 0.212 0.711 -12.915 1.00 0.00 C ATOM 338 CE LYS A 24 -0.477 1.437 -14.060 1.00 0.00 C ATOM 339 NZ LYS A 24 0.177 1.159 -15.368 1.00 0.00 N ATOM 0 H LYS A 24 1.272 -0.075 -8.385 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.118 1.170 -9.151 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.063 0.356 -10.449 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.105 -1.085 -10.728 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.593 0.154 -11.896 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.927 1.691 -11.382 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.155 1.207 -12.683 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.454 -0.307 -13.221 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.523 1.133 -14.105 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.465 2.510 -13.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.323 1.672 -16.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.168 1.472 -15.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.143 0.138 -15.563 1.00 0.00 H new ATOM 353 N GLU A 25 -1.366 -2.011 -8.420 1.00 0.00 N ATOM 354 CA GLU A 25 -2.313 -3.096 -8.189 1.00 0.00 C ATOM 355 C GLU A 25 -3.171 -2.817 -6.959 1.00 0.00 C ATOM 356 O GLU A 25 -4.292 -3.313 -6.845 1.00 0.00 O ATOM 357 CB GLU A 25 -1.568 -4.422 -8.013 1.00 0.00 C ATOM 358 CG GLU A 25 -2.489 -5.616 -7.822 1.00 0.00 C ATOM 359 CD GLU A 25 -3.408 -5.839 -9.007 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.461 -5.170 -9.074 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.075 -6.681 -9.867 1.00 0.00 O ATOM 0 H GLU A 25 -0.413 -2.209 -8.115 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.967 -3.165 -9.059 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.939 -4.595 -8.886 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.904 -4.345 -7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.888 -6.511 -7.659 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.089 -5.467 -6.924 1.00 0.00 H new ATOM 368 N PHE A 26 -2.638 -2.017 -6.042 1.00 0.00 N ATOM 369 CA PHE A 26 -3.354 -1.671 -4.820 1.00 0.00 C ATOM 370 C PHE A 26 -4.386 -0.578 -5.084 1.00 0.00 C ATOM 371 O PHE A 26 -5.511 -0.639 -4.589 1.00 0.00 O ATOM 372 CB PHE A 26 -2.372 -1.210 -3.740 1.00 0.00 C ATOM 373 CG PHE A 26 -3.031 -0.878 -2.433 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.853 0.231 -2.317 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.828 -1.674 -1.317 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.461 0.540 -1.115 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.435 -1.371 -0.112 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.251 -0.262 -0.011 1.00 0.00 C ATOM 0 H PHE A 26 -1.712 -1.596 -6.122 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.876 -2.562 -4.471 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.631 -1.993 -3.576 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.834 -0.333 -4.100 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.021 0.862 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.188 -2.541 -1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.100 1.408 -1.039 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.271 -2.001 0.749 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.724 -0.022 0.930 1.00 0.00 H new ATOM 388 N GLU A 27 -3.993 0.421 -5.869 1.00 0.00 N ATOM 389 CA GLU A 27 -4.883 1.527 -6.198 1.00 0.00 C ATOM 390 C GLU A 27 -6.172 1.018 -6.836 1.00 0.00 C ATOM 391 O GLU A 27 -7.200 1.696 -6.811 1.00 0.00 O ATOM 392 CB GLU A 27 -4.186 2.507 -7.144 1.00 0.00 C ATOM 393 CG GLU A 27 -4.030 1.980 -8.560 1.00 0.00 C ATOM 394 CD GLU A 27 -3.993 3.088 -9.595 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.461 4.174 -9.283 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.498 2.869 -10.716 1.00 0.00 O ATOM 0 H GLU A 27 -3.065 0.486 -6.288 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.136 2.043 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.753 3.437 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.201 2.746 -6.744 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.113 1.395 -8.627 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.856 1.305 -8.785 1.00 0.00 H new ATOM 403 N ARG A 28 -6.109 -0.180 -7.408 1.00 0.00 N ATOM 404 CA ARG A 28 -7.270 -0.780 -8.054 1.00 0.00 C ATOM 405 C ARG A 28 -7.980 -1.746 -7.109 1.00 0.00 C ATOM 406 O ARG A 28 -9.207 -1.740 -7.005 1.00 0.00 O ATOM 407 CB ARG A 28 -6.848 -1.516 -9.328 1.00 0.00 C ATOM 408 CG ARG A 28 -7.976 -1.697 -10.329 1.00 0.00 C ATOM 409 CD ARG A 28 -7.443 -1.907 -11.737 1.00 0.00 C ATOM 410 NE ARG A 28 -6.529 -0.843 -12.141 1.00 0.00 N ATOM 411 CZ ARG A 28 -5.652 -0.964 -13.133 1.00 0.00 C ATOM 412 NH1 ARG A 28 -5.573 -2.097 -13.817 1.00 0.00 N ATOM 413 NH2 ARG A 28 -4.853 0.050 -13.440 1.00 0.00 N ATOM 0 H ARG A 28 -5.266 -0.754 -7.437 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.962 0.020 -8.316 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.037 -0.965 -9.804 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.453 -2.495 -9.058 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.587 -2.552 -10.039 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.624 -0.821 -10.311 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.928 -2.866 -11.790 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.277 -1.953 -12.437 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.565 0.042 -11.635 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.186 -2.878 -13.583 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.899 -2.188 -14.578 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.912 0.922 -12.915 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.180 -0.043 -14.201 1.00 0.00 H new ATOM 427 N THR A 29 -7.200 -2.572 -6.420 1.00 0.00 N ATOM 428 CA THR A 29 -7.754 -3.543 -5.485 1.00 0.00 C ATOM 429 C THR A 29 -6.824 -3.756 -4.297 1.00 0.00 C ATOM 430 O THR A 29 -5.630 -4.009 -4.467 1.00 0.00 O ATOM 431 CB THR A 29 -8.011 -4.899 -6.169 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.579 -5.822 -5.232 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.721 -5.474 -6.735 1.00 0.00 C ATOM 0 H THR A 29 -6.183 -2.588 -6.492 1.00 0.00 H new ATOM 0 HA THR A 29 -8.702 -3.136 -5.133 1.00 0.00 H new ATOM 0 HB THR A 29 -8.710 -4.739 -6.990 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.741 -6.681 -5.676 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.928 -6.431 -7.213 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.307 -4.784 -7.470 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.003 -5.619 -5.928 1.00 0.00 H new ATOM 441 N HIS A 30 -7.376 -3.652 -3.092 1.00 0.00 N ATOM 442 CA HIS A 30 -6.594 -3.834 -1.874 1.00 0.00 C ATOM 443 C HIS A 30 -6.395 -5.316 -1.573 1.00 0.00 C ATOM 444 O HIS A 30 -5.558 -5.685 -0.748 1.00 0.00 O ATOM 445 CB HIS A 30 -7.283 -3.150 -0.693 1.00 0.00 C ATOM 446 CG HIS A 30 -7.529 -1.688 -0.908 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.312 -0.903 -1.989 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.059 -0.864 0.063 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.712 0.367 -1.656 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.159 0.364 -0.413 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.362 -3.443 -2.933 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.616 -3.378 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.235 -3.646 -0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.670 -3.280 0.199 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.924 -1.200 -2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.347 -1.174 1.057 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.668 1.229 -2.305 1.00 0.00 H new ATOM 459 N TYR A 31 -7.168 -6.161 -2.246 1.00 0.00 N ATOM 460 CA TYR A 31 -7.078 -7.602 -2.048 1.00 0.00 C ATOM 461 C TYR A 31 -6.967 -8.330 -3.384 1.00 0.00 C ATOM 462 O TYR A 31 -7.942 -8.859 -3.915 1.00 0.00 O ATOM 463 CB TYR A 31 -8.299 -8.110 -1.278 1.00 0.00 C ATOM 464 CG TYR A 31 -8.592 -7.323 -0.021 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.635 -7.190 0.977 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.826 -6.714 0.169 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.899 -6.474 2.128 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.098 -5.993 1.317 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.131 -5.876 2.293 1.00 0.00 C ATOM 470 OH TYR A 31 -9.399 -5.162 3.438 1.00 0.00 O ATOM 0 H TYR A 31 -7.864 -5.872 -2.934 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.179 -7.807 -1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.171 -8.074 -1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.142 -9.156 -1.014 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.668 -7.654 0.851 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.586 -6.805 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.144 -6.383 2.895 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.062 -5.524 1.448 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.311 -4.805 3.395 1.00 0.00 H new ATOM 480 N PRO A 32 -5.746 -8.358 -3.941 1.00 0.00 N ATOM 481 CA PRO A 32 -5.477 -9.019 -5.222 1.00 0.00 C ATOM 482 C PRO A 32 -5.573 -10.536 -5.123 1.00 0.00 C ATOM 483 O PRO A 32 -4.675 -11.192 -4.593 1.00 0.00 O ATOM 484 CB PRO A 32 -4.042 -8.593 -5.544 1.00 0.00 C ATOM 485 CG PRO A 32 -3.428 -8.295 -4.220 1.00 0.00 C ATOM 486 CD PRO A 32 -4.537 -7.747 -3.364 1.00 0.00 C ATOM 0 HA PRO A 32 -6.202 -8.739 -5.986 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.501 -9.385 -6.062 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.025 -7.718 -6.194 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.001 -9.194 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.618 -7.573 -4.319 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.409 -8.021 -2.317 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.577 -6.659 -3.406 1.00 0.00 H new ATOM 494 N ASP A 33 -6.666 -11.090 -5.636 1.00 0.00 N ATOM 495 CA ASP A 33 -6.880 -12.532 -5.606 1.00 0.00 C ATOM 496 C ASP A 33 -5.644 -13.275 -6.104 1.00 0.00 C ATOM 497 O ASP A 33 -4.660 -12.658 -6.516 1.00 0.00 O ATOM 498 CB ASP A 33 -8.092 -12.908 -6.459 1.00 0.00 C ATOM 499 CG ASP A 33 -9.405 -12.588 -5.771 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.895 -11.450 -5.925 1.00 0.00 O ATOM 501 OD2 ASP A 33 -9.942 -13.476 -5.076 1.00 0.00 O ATOM 0 H ASP A 33 -7.418 -10.562 -6.078 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.068 -12.824 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.044 -12.376 -7.409 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.055 -13.973 -6.688 1.00 0.00 H new ATOM 506 N VAL A 34 -5.699 -14.602 -6.063 1.00 0.00 N ATOM 507 CA VAL A 34 -4.584 -15.428 -6.510 1.00 0.00 C ATOM 508 C VAL A 34 -4.193 -15.093 -7.945 1.00 0.00 C ATOM 509 O VAL A 34 -3.015 -15.121 -8.301 1.00 0.00 O ATOM 510 CB VAL A 34 -4.925 -16.927 -6.419 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.183 -17.239 -7.217 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.755 -17.770 -6.902 1.00 0.00 C ATOM 0 H VAL A 34 -6.504 -15.128 -5.725 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.745 -15.213 -5.848 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.115 -17.175 -5.375 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.408 -18.303 -7.141 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.018 -16.662 -6.820 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.025 -16.976 -8.263 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.014 -18.826 -6.831 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.531 -17.521 -7.939 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.881 -17.568 -6.283 1.00 0.00 H new ATOM 522 N PHE A 35 -5.189 -14.778 -8.766 1.00 0.00 N ATOM 523 CA PHE A 35 -4.950 -14.438 -10.164 1.00 0.00 C ATOM 524 C PHE A 35 -4.193 -13.118 -10.280 1.00 0.00 C ATOM 525 O PHE A 35 -3.604 -12.818 -11.319 1.00 0.00 O ATOM 526 CB PHE A 35 -6.275 -14.349 -10.924 1.00 0.00 C ATOM 527 CG PHE A 35 -6.733 -15.663 -11.488 1.00 0.00 C ATOM 528 CD1 PHE A 35 -5.916 -16.387 -12.342 1.00 0.00 C ATOM 529 CD2 PHE A 35 -7.979 -16.174 -11.166 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.334 -17.597 -12.862 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.403 -17.384 -11.684 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.579 -18.096 -12.534 1.00 0.00 C ATOM 0 H PHE A 35 -6.170 -14.751 -8.487 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.340 -15.226 -10.605 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.043 -13.963 -10.254 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.171 -13.631 -11.737 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.942 -16.001 -12.604 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.627 -15.621 -10.502 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.687 -18.152 -13.525 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.377 -17.772 -11.424 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.908 -19.041 -12.941 1.00 0.00 H new ATOM 542 N ALA A 36 -4.214 -12.334 -9.208 1.00 0.00 N ATOM 543 CA ALA A 36 -3.530 -11.047 -9.189 1.00 0.00 C ATOM 544 C ALA A 36 -2.127 -11.181 -8.605 1.00 0.00 C ATOM 545 O ALA A 36 -1.146 -10.758 -9.219 1.00 0.00 O ATOM 546 CB ALA A 36 -4.338 -10.031 -8.396 1.00 0.00 C ATOM 0 H ALA A 36 -4.697 -12.567 -8.341 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.437 -10.697 -10.217 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.815 -9.075 -8.390 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.318 -9.906 -8.857 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.461 -10.383 -7.372 1.00 0.00 H new ATOM 552 N ARG A 37 -2.039 -11.768 -7.416 1.00 0.00 N ATOM 553 CA ARG A 37 -0.756 -11.954 -6.749 1.00 0.00 C ATOM 554 C ARG A 37 0.193 -12.779 -7.615 1.00 0.00 C ATOM 555 O ARG A 37 1.400 -12.545 -7.624 1.00 0.00 O ATOM 556 CB ARG A 37 -0.955 -12.642 -5.397 1.00 0.00 C ATOM 557 CG ARG A 37 -1.385 -11.693 -4.289 1.00 0.00 C ATOM 558 CD ARG A 37 -0.943 -12.194 -2.924 1.00 0.00 C ATOM 559 NE ARG A 37 -1.844 -13.216 -2.397 1.00 0.00 N ATOM 560 CZ ARG A 37 -3.080 -12.962 -1.980 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.558 -11.727 -2.027 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.839 -13.945 -1.513 1.00 0.00 N ATOM 0 H ARG A 37 -2.841 -12.123 -6.895 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.313 -10.971 -6.588 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.705 -13.426 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.024 -13.129 -5.106 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.961 -10.705 -4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.469 -11.582 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.065 -12.602 -2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.898 -11.357 -2.228 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.506 -14.177 -2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.977 -10.968 -2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.507 -11.535 -1.706 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.474 -14.897 -1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.788 -13.749 -1.193 1.00 0.00 H new ATOM 576 N GLU A 38 -0.365 -13.742 -8.342 1.00 0.00 N ATOM 577 CA GLU A 38 0.432 -14.602 -9.210 1.00 0.00 C ATOM 578 C GLU A 38 0.989 -13.814 -10.392 1.00 0.00 C ATOM 579 O GLU A 38 2.201 -13.762 -10.602 1.00 0.00 O ATOM 580 CB GLU A 38 -0.409 -15.775 -9.715 1.00 0.00 C ATOM 581 CG GLU A 38 -0.573 -16.890 -8.697 1.00 0.00 C ATOM 582 CD GLU A 38 -1.065 -18.182 -9.319 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.796 -18.401 -10.519 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.717 -18.974 -8.608 1.00 0.00 O ATOM 0 H GLU A 38 -1.364 -13.946 -8.347 1.00 0.00 H new ATOM 0 HA GLU A 38 1.268 -14.989 -8.627 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.395 -15.408 -10.001 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.053 -16.181 -10.615 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.382 -17.070 -8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.275 -16.572 -7.926 1.00 0.00 H new ATOM 591 N ARG A 39 0.095 -13.201 -11.161 1.00 0.00 N ATOM 592 CA ARG A 39 0.495 -12.418 -12.324 1.00 0.00 C ATOM 593 C ARG A 39 1.522 -11.359 -11.937 1.00 0.00 C ATOM 594 O ARG A 39 2.512 -11.152 -12.641 1.00 0.00 O ATOM 595 CB ARG A 39 -0.726 -11.752 -12.961 1.00 0.00 C ATOM 596 CG ARG A 39 -1.421 -12.619 -13.997 1.00 0.00 C ATOM 597 CD ARG A 39 -2.397 -11.809 -14.837 1.00 0.00 C ATOM 598 NE ARG A 39 -1.735 -11.147 -15.958 1.00 0.00 N ATOM 599 CZ ARG A 39 -1.370 -11.774 -17.070 1.00 0.00 C ATOM 600 NH1 ARG A 39 -1.602 -13.072 -17.211 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.773 -11.103 -18.047 1.00 0.00 N ATOM 0 H ARG A 39 -0.912 -13.232 -10.999 1.00 0.00 H new ATOM 0 HA ARG A 39 0.950 -13.094 -13.048 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.439 -11.495 -12.178 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.417 -10.818 -13.430 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.676 -13.080 -14.646 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.954 -13.428 -13.498 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.181 -12.465 -15.215 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.882 -11.061 -14.209 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.543 -10.148 -15.882 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.062 -13.592 -16.464 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.320 -13.550 -18.067 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.594 -10.104 -17.944 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.493 -11.586 -18.901 1.00 0.00 H new ATOM 615 N LEU A 40 1.281 -10.689 -10.815 1.00 0.00 N ATOM 616 CA LEU A 40 2.186 -9.650 -10.335 1.00 0.00 C ATOM 617 C LEU A 40 3.503 -10.252 -9.859 1.00 0.00 C ATOM 618 O LEU A 40 4.569 -9.670 -10.054 1.00 0.00 O ATOM 619 CB LEU A 40 1.531 -8.863 -9.198 1.00 0.00 C ATOM 620 CG LEU A 40 2.011 -7.422 -9.016 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.178 -6.471 -9.860 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.955 -7.024 -7.548 1.00 0.00 C ATOM 0 H LEU A 40 0.467 -10.847 -10.221 1.00 0.00 H new ATOM 0 HA LEU A 40 2.396 -8.974 -11.164 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.454 -8.848 -9.367 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.700 -9.402 -8.266 1.00 0.00 H new ATOM 0 HG LEU A 40 3.046 -7.359 -9.351 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.534 -5.451 -9.717 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.269 -6.743 -10.912 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.133 -6.536 -9.557 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.300 -5.996 -7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.929 -7.104 -7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.596 -7.687 -6.967 1.00 0.00 H new ATOM 634 N ALA A 41 3.422 -11.423 -9.234 1.00 0.00 N ATOM 635 CA ALA A 41 4.608 -12.106 -8.734 1.00 0.00 C ATOM 636 C ALA A 41 5.725 -12.097 -9.772 1.00 0.00 C ATOM 637 O ALA A 41 6.900 -11.960 -9.432 1.00 0.00 O ATOM 638 CB ALA A 41 4.266 -13.534 -8.335 1.00 0.00 C ATOM 0 H ALA A 41 2.547 -11.918 -9.062 1.00 0.00 H new ATOM 0 HA ALA A 41 4.962 -11.570 -7.853 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.161 -14.032 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.507 -13.521 -7.553 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.885 -14.073 -9.202 1.00 0.00 H new ATOM 644 N ALA A 42 5.351 -12.245 -11.039 1.00 0.00 N ATOM 645 CA ALA A 42 6.322 -12.254 -12.126 1.00 0.00 C ATOM 646 C ALA A 42 6.514 -10.854 -12.700 1.00 0.00 C ATOM 647 O ALA A 42 7.495 -10.586 -13.395 1.00 0.00 O ATOM 648 CB ALA A 42 5.882 -13.218 -13.218 1.00 0.00 C ATOM 0 H ALA A 42 4.383 -12.360 -11.338 1.00 0.00 H new ATOM 0 HA ALA A 42 7.278 -12.589 -11.724 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.616 -13.215 -14.024 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.801 -14.223 -12.805 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.913 -12.907 -13.609 1.00 0.00 H new ATOM 654 N LYS A 43 5.573 -9.964 -12.404 1.00 0.00 N ATOM 655 CA LYS A 43 5.640 -8.590 -12.890 1.00 0.00 C ATOM 656 C LYS A 43 6.729 -7.808 -12.162 1.00 0.00 C ATOM 657 O LYS A 43 7.288 -6.854 -12.705 1.00 0.00 O ATOM 658 CB LYS A 43 4.288 -7.896 -12.704 1.00 0.00 C ATOM 659 CG LYS A 43 4.272 -6.457 -13.188 1.00 0.00 C ATOM 660 CD LYS A 43 2.871 -6.012 -13.568 1.00 0.00 C ATOM 661 CE LYS A 43 2.769 -4.496 -13.648 1.00 0.00 C ATOM 662 NZ LYS A 43 1.409 -4.052 -14.059 1.00 0.00 N ATOM 0 H LYS A 43 4.755 -10.169 -11.830 1.00 0.00 H new ATOM 0 HA LYS A 43 5.885 -8.617 -13.952 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.523 -8.459 -13.239 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.020 -7.918 -11.648 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.662 -5.805 -12.406 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.933 -6.354 -14.048 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.598 -6.447 -14.529 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.158 -6.387 -12.834 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.014 -4.064 -12.678 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.504 -4.120 -14.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.381 -3.013 -14.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.185 -4.443 -14.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.710 -4.389 -13.367 1.00 0.00 H new ATOM 676 N ILE A 44 7.026 -8.219 -10.934 1.00 0.00 N ATOM 677 CA ILE A 44 8.050 -7.557 -10.135 1.00 0.00 C ATOM 678 C ILE A 44 9.088 -8.556 -9.636 1.00 0.00 C ATOM 679 O ILE A 44 10.075 -8.178 -9.004 1.00 0.00 O ATOM 680 CB ILE A 44 7.436 -6.825 -8.927 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.360 -7.692 -8.270 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.855 -5.487 -9.357 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.505 -6.943 -7.273 1.00 0.00 C ATOM 0 H ILE A 44 6.573 -9.007 -10.471 1.00 0.00 H new ATOM 0 HA ILE A 44 8.534 -6.827 -10.784 1.00 0.00 H new ATOM 0 HB ILE A 44 8.223 -6.639 -8.196 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.718 -8.109 -9.046 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.839 -8.532 -7.767 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.425 -4.982 -8.492 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.644 -4.868 -9.783 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.079 -5.651 -10.104 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.764 -7.620 -6.847 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.136 -6.548 -6.477 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.997 -6.120 -7.775 1.00 0.00 H new ATOM 695 N ASP A 45 8.859 -9.833 -9.924 1.00 0.00 N ATOM 696 CA ASP A 45 9.777 -10.887 -9.508 1.00 0.00 C ATOM 697 C ASP A 45 9.714 -11.096 -7.998 1.00 0.00 C ATOM 698 O ASP A 45 10.745 -11.215 -7.334 1.00 0.00 O ATOM 699 CB ASP A 45 11.206 -10.545 -9.930 1.00 0.00 C ATOM 700 CG ASP A 45 12.052 -11.781 -10.163 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.510 -12.784 -10.673 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.256 -11.745 -9.837 1.00 0.00 O ATOM 0 H ASP A 45 8.046 -10.163 -10.444 1.00 0.00 H new ATOM 0 HA ASP A 45 9.475 -11.813 -9.998 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.180 -9.949 -10.842 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.672 -9.929 -9.160 1.00 0.00 H new ATOM 707 N LEU A 46 8.500 -11.138 -7.461 1.00 0.00 N ATOM 708 CA LEU A 46 8.303 -11.331 -6.028 1.00 0.00 C ATOM 709 C LEU A 46 7.414 -12.541 -5.759 1.00 0.00 C ATOM 710 O LEU A 46 6.522 -12.873 -6.540 1.00 0.00 O ATOM 711 CB LEU A 46 7.683 -10.079 -5.405 1.00 0.00 C ATOM 712 CG LEU A 46 8.652 -8.943 -5.074 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.888 -7.678 -4.715 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.580 -9.348 -3.939 1.00 0.00 C ATOM 0 H LEU A 46 7.637 -11.041 -7.996 1.00 0.00 H new ATOM 0 HA LEU A 46 9.277 -11.511 -5.573 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.925 -9.695 -6.088 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.169 -10.370 -4.489 1.00 0.00 H new ATOM 0 HG LEU A 46 9.258 -8.739 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.594 -6.880 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.265 -7.377 -5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.257 -7.868 -3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.263 -8.528 -3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.990 -9.580 -3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.153 -10.227 -4.234 1.00 0.00 H new ATOM 726 N PRO A 47 7.661 -13.215 -4.627 1.00 0.00 N ATOM 727 CA PRO A 47 6.891 -14.398 -4.226 1.00 0.00 C ATOM 728 C PRO A 47 5.462 -14.050 -3.825 1.00 0.00 C ATOM 729 O PRO A 47 5.224 -13.054 -3.143 1.00 0.00 O ATOM 730 CB PRO A 47 7.670 -14.937 -3.023 1.00 0.00 C ATOM 731 CG PRO A 47 8.381 -13.751 -2.470 1.00 0.00 C ATOM 732 CD PRO A 47 8.709 -12.876 -3.649 1.00 0.00 C ATOM 0 HA PRO A 47 6.790 -15.115 -5.041 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.001 -15.378 -2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.372 -15.715 -3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.755 -13.220 -1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.287 -14.050 -1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.685 -11.819 -3.384 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.705 -13.084 -4.039 1.00 0.00 H new ATOM 740 N GLU A 48 4.515 -14.880 -4.250 1.00 0.00 N ATOM 741 CA GLU A 48 3.109 -14.659 -3.933 1.00 0.00 C ATOM 742 C GLU A 48 2.920 -14.405 -2.441 1.00 0.00 C ATOM 743 O GLU A 48 1.897 -13.868 -2.015 1.00 0.00 O ATOM 744 CB GLU A 48 2.269 -15.863 -4.367 1.00 0.00 C ATOM 745 CG GLU A 48 0.841 -15.506 -4.741 1.00 0.00 C ATOM 746 CD GLU A 48 -0.091 -16.702 -4.691 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.357 -17.816 -5.033 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.267 -16.523 -4.313 1.00 0.00 O ATOM 0 H GLU A 48 4.695 -15.711 -4.814 1.00 0.00 H new ATOM 0 HA GLU A 48 2.775 -13.777 -4.479 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.750 -16.342 -5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.252 -16.594 -3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.474 -14.735 -4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.827 -15.081 -5.745 1.00 0.00 H new ATOM 755 N ALA A 49 3.915 -14.794 -1.650 1.00 0.00 N ATOM 756 CA ALA A 49 3.860 -14.608 -0.206 1.00 0.00 C ATOM 757 C ALA A 49 4.212 -13.175 0.176 1.00 0.00 C ATOM 758 O ALA A 49 3.594 -12.590 1.066 1.00 0.00 O ATOM 759 CB ALA A 49 4.797 -15.586 0.489 1.00 0.00 C ATOM 0 H ALA A 49 4.769 -15.240 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 49 2.839 -14.804 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.745 -15.435 1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.499 -16.607 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.818 -15.417 0.147 1.00 0.00 H new ATOM 765 N ARG A 50 5.210 -12.614 -0.500 1.00 0.00 N ATOM 766 CA ARG A 50 5.646 -11.250 -0.229 1.00 0.00 C ATOM 767 C ARG A 50 4.519 -10.257 -0.499 1.00 0.00 C ATOM 768 O ARG A 50 4.181 -9.438 0.357 1.00 0.00 O ATOM 769 CB ARG A 50 6.864 -10.901 -1.086 1.00 0.00 C ATOM 770 CG ARG A 50 8.189 -11.279 -0.441 1.00 0.00 C ATOM 771 CD ARG A 50 8.726 -10.152 0.428 1.00 0.00 C ATOM 772 NE ARG A 50 9.864 -10.581 1.237 1.00 0.00 N ATOM 773 CZ ARG A 50 11.087 -10.757 0.751 1.00 0.00 C ATOM 774 NH1 ARG A 50 11.331 -10.540 -0.535 1.00 0.00 N ATOM 775 NH2 ARG A 50 12.071 -11.148 1.550 1.00 0.00 N ATOM 0 H ARG A 50 5.732 -13.084 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 50 5.921 -11.185 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.779 -11.408 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.860 -9.830 -1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.058 -12.176 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.916 -11.521 -1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.025 -9.317 -0.205 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.933 -9.788 1.081 1.00 0.00 H new ATOM 0 HE ARG A 50 9.711 -10.755 2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.578 -10.237 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 50 12.271 -10.676 -0.906 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.889 -11.314 2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 50 13.010 -11.283 1.175 1.00 0.00 H new ATOM 789 N ILE A 51 3.943 -10.333 -1.694 1.00 0.00 N ATOM 790 CA ILE A 51 2.856 -9.442 -2.077 1.00 0.00 C ATOM 791 C ILE A 51 1.812 -9.341 -0.970 1.00 0.00 C ATOM 792 O ILE A 51 1.397 -8.246 -0.593 1.00 0.00 O ATOM 793 CB ILE A 51 2.170 -9.914 -3.373 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.143 -9.832 -4.550 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.927 -9.082 -3.647 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.784 -10.751 -5.697 1.00 0.00 C ATOM 0 H ILE A 51 4.212 -11.004 -2.414 1.00 0.00 H new ATOM 0 HA ILE A 51 3.298 -8.460 -2.247 1.00 0.00 H new ATOM 0 HB ILE A 51 1.867 -10.954 -3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.174 -8.805 -4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.146 -10.076 -4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.453 -9.427 -4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.228 -9.187 -2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.207 -8.034 -3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.517 -10.640 -6.496 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.781 -11.784 -5.349 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.795 -10.493 -6.074 1.00 0.00 H new ATOM 808 N GLN A 52 1.394 -10.492 -0.452 1.00 0.00 N ATOM 809 CA GLN A 52 0.399 -10.533 0.613 1.00 0.00 C ATOM 810 C GLN A 52 0.767 -9.571 1.738 1.00 0.00 C ATOM 811 O GLN A 52 -0.051 -8.754 2.163 1.00 0.00 O ATOM 812 CB GLN A 52 0.270 -11.954 1.164 1.00 0.00 C ATOM 813 CG GLN A 52 0.491 -13.034 0.118 1.00 0.00 C ATOM 814 CD GLN A 52 -0.294 -14.298 0.409 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.246 -14.286 1.189 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.103 -15.399 -0.219 1.00 0.00 N ATOM 0 H GLN A 52 1.729 -11.407 -0.752 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.559 -10.225 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.990 -12.089 1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.722 -12.078 1.598 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.204 -12.650 -0.861 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.553 -13.274 0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.898 -15.364 -0.858 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.387 -16.280 -0.063 1.00 0.00 H new ATOM 825 N VAL A 53 2.002 -9.672 2.218 1.00 0.00 N ATOM 826 CA VAL A 53 2.479 -8.811 3.293 1.00 0.00 C ATOM 827 C VAL A 53 2.448 -7.344 2.877 1.00 0.00 C ATOM 828 O VAL A 53 1.762 -6.529 3.493 1.00 0.00 O ATOM 829 CB VAL A 53 3.912 -9.182 3.718 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.332 -8.380 4.939 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.016 -10.676 3.988 1.00 0.00 C ATOM 0 H VAL A 53 2.691 -10.343 1.879 1.00 0.00 H new ATOM 0 HA VAL A 53 1.808 -8.961 4.139 1.00 0.00 H new ATOM 0 HB VAL A 53 4.591 -8.935 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.347 -8.656 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.298 -7.316 4.705 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.653 -8.592 5.765 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.035 -10.922 4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.327 -10.950 4.787 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.761 -11.228 3.083 1.00 0.00 H new ATOM 841 N TRP A 54 3.195 -7.017 1.829 1.00 0.00 N ATOM 842 CA TRP A 54 3.253 -5.648 1.329 1.00 0.00 C ATOM 843 C TRP A 54 1.860 -5.028 1.278 1.00 0.00 C ATOM 844 O TRP A 54 1.686 -3.846 1.577 1.00 0.00 O ATOM 845 CB TRP A 54 3.890 -5.617 -0.061 1.00 0.00 C ATOM 846 CG TRP A 54 4.089 -4.230 -0.592 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.245 -3.503 -0.574 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.102 -3.403 -1.217 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.037 -2.274 -1.151 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.730 -2.187 -1.555 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.750 -3.570 -1.528 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.051 -1.148 -2.184 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.077 -2.537 -2.153 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.727 -1.339 -2.476 1.00 0.00 C ATOM 0 H TRP A 54 3.769 -7.681 1.309 1.00 0.00 H new ATOM 0 HA TRP A 54 3.866 -5.063 2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.853 -6.125 -0.023 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.261 -6.177 -0.754 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.185 -3.844 -0.166 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.741 -1.544 -1.261 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.240 -4.490 -1.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.551 -0.224 -2.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.032 -2.656 -2.397 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.173 -0.551 -2.965 1.00 0.00 H new ATOM 865 N PHE A 55 0.873 -5.832 0.898 1.00 0.00 N ATOM 866 CA PHE A 55 -0.504 -5.361 0.807 1.00 0.00 C ATOM 867 C PHE A 55 -1.137 -5.259 2.192 1.00 0.00 C ATOM 868 O PHE A 55 -1.960 -4.380 2.447 1.00 0.00 O ATOM 869 CB PHE A 55 -1.329 -6.300 -0.075 1.00 0.00 C ATOM 870 CG PHE A 55 -1.310 -5.926 -1.530 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.175 -6.132 -2.297 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.428 -5.371 -2.130 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.154 -5.789 -3.635 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.414 -5.025 -3.469 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.276 -5.235 -4.222 1.00 0.00 C ATOM 0 H PHE A 55 1.001 -6.813 0.648 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.493 -4.368 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.950 -7.316 0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.360 -6.304 0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.704 -6.566 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.321 -5.206 -1.546 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.738 -5.953 -4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.292 -4.591 -3.925 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.263 -4.967 -5.268 1.00 0.00 H new ATOM 885 N SER A 56 -0.747 -6.165 3.082 1.00 0.00 N ATOM 886 CA SER A 56 -1.278 -6.182 4.440 1.00 0.00 C ATOM 887 C SER A 56 -0.878 -4.918 5.195 1.00 0.00 C ATOM 888 O SER A 56 -1.705 -4.283 5.846 1.00 0.00 O ATOM 889 CB SER A 56 -0.779 -7.418 5.191 1.00 0.00 C ATOM 890 OG SER A 56 -1.512 -7.617 6.387 1.00 0.00 O ATOM 0 H SER A 56 -0.065 -6.898 2.887 1.00 0.00 H new ATOM 0 HA SER A 56 -2.366 -6.219 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.872 -8.297 4.553 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.280 -7.303 5.424 1.00 0.00 H new ATOM 0 HG SER A 56 -1.176 -8.414 6.848 1.00 0.00 H new ATOM 896 N ASN A 57 0.399 -4.561 5.103 1.00 0.00 N ATOM 897 CA ASN A 57 0.911 -3.373 5.778 1.00 0.00 C ATOM 898 C ASN A 57 0.296 -2.107 5.190 1.00 0.00 C ATOM 899 O ASN A 57 -0.092 -1.196 5.922 1.00 0.00 O ATOM 900 CB ASN A 57 2.436 -3.314 5.663 1.00 0.00 C ATOM 901 CG ASN A 57 3.128 -4.165 6.710 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.412 -3.701 7.815 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.403 -5.418 6.366 1.00 0.00 N ATOM 0 H ASN A 57 1.098 -5.077 4.568 1.00 0.00 H new ATOM 0 HA ASN A 57 0.635 -3.435 6.831 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.736 -3.649 4.670 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.765 -2.280 5.763 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.868 -6.038 7.029 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.149 -5.760 5.439 1.00 0.00 H new ATOM 910 N ARG A 58 0.209 -2.057 3.865 1.00 0.00 N ATOM 911 CA ARG A 58 -0.357 -0.902 3.179 1.00 0.00 C ATOM 912 C ARG A 58 -1.709 -0.523 3.779 1.00 0.00 C ATOM 913 O ARG A 58 -1.923 0.621 4.178 1.00 0.00 O ATOM 914 CB ARG A 58 -0.515 -1.195 1.686 1.00 0.00 C ATOM 915 CG ARG A 58 0.772 -1.028 0.895 1.00 0.00 C ATOM 916 CD ARG A 58 1.010 0.426 0.517 1.00 0.00 C ATOM 917 NE ARG A 58 2.336 0.633 -0.059 1.00 0.00 N ATOM 918 CZ ARG A 58 3.446 0.719 0.665 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.390 0.615 1.985 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.616 0.907 0.068 1.00 0.00 N ATOM 0 H ARG A 58 0.523 -2.803 3.245 1.00 0.00 H new ATOM 0 HA ARG A 58 0.327 -0.063 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.879 -2.215 1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.275 -0.532 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.613 -1.394 1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.727 -1.637 -0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.251 0.743 -0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.897 1.053 1.401 1.00 0.00 H new ATOM 0 HE ARG A 58 2.414 0.716 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.493 0.468 2.447 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.244 0.681 2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.663 0.986 -0.948 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.468 0.973 0.625 1.00 0.00 H new