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= -0.225 USER MOD Single : A 16 GLN : amide:sc= -0.262 K(o=-0.26,f=-1.1) USER MOD Single : A 18 GLN : amide:sc= -1.51! K(o=-1.5!,f=-2.1) 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 HD1:sc= -0.121 F(o=-0.65,f=-0.12) 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= 0.135 K(o=0.13,f=-2.5!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0658 X(o=-0.066,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 11.833 -2.978 -3.532 1.00 0.00 N ATOM 191 CA THR A 15 12.523 -1.940 -4.286 1.00 0.00 C ATOM 192 C THR A 15 11.531 -1.032 -5.005 1.00 0.00 C ATOM 193 O THR A 15 10.414 -1.442 -5.315 1.00 0.00 O ATOM 194 CB THR A 15 13.490 -2.546 -5.320 1.00 0.00 C ATOM 195 OG1 THR A 15 12.751 -3.152 -6.386 1.00 0.00 O ATOM 196 CG2 THR A 15 14.397 -3.581 -4.671 1.00 0.00 C ATOM 0 HA THR A 15 13.094 -1.353 -3.567 1.00 0.00 H new ATOM 0 HB THR A 15 14.110 -1.743 -5.720 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.373 -3.534 -7.040 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.071 -3.995 -5.421 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.980 -3.109 -3.880 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.791 -4.381 -4.247 1.00 0.00 H new ATOM 204 N GLN A 16 11.950 0.203 -5.267 1.00 0.00 N ATOM 205 CA GLN A 16 11.097 1.168 -5.950 1.00 0.00 C ATOM 206 C GLN A 16 10.511 0.571 -7.226 1.00 0.00 C ATOM 207 O GLN A 16 9.398 0.909 -7.626 1.00 0.00 O ATOM 208 CB GLN A 16 11.888 2.434 -6.282 1.00 0.00 C ATOM 209 CG GLN A 16 11.011 3.633 -6.604 1.00 0.00 C ATOM 210 CD GLN A 16 10.652 3.714 -8.076 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.474 3.421 -8.944 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.419 4.114 -8.363 1.00 0.00 N ATOM 0 H GLN A 16 12.873 0.558 -5.017 1.00 0.00 H new ATOM 0 HA GLN A 16 10.276 1.426 -5.281 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.532 2.682 -5.438 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.540 2.233 -7.132 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.097 3.579 -6.013 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.528 4.546 -6.309 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.770 4.347 -7.611 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.120 4.188 -9.335 1.00 0.00 H new ATOM 221 N GLU A 17 11.270 -0.318 -7.859 1.00 0.00 N ATOM 222 CA GLU A 17 10.826 -0.961 -9.091 1.00 0.00 C ATOM 223 C GLU A 17 9.635 -1.877 -8.827 1.00 0.00 C ATOM 224 O GLU A 17 8.800 -2.094 -9.705 1.00 0.00 O ATOM 225 CB GLU A 17 11.971 -1.762 -9.716 1.00 0.00 C ATOM 226 CG GLU A 17 12.908 -0.921 -10.566 1.00 0.00 C ATOM 227 CD GLU A 17 13.825 -1.764 -11.431 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.377 -2.217 -12.505 1.00 0.00 O ATOM 229 OE2 GLU A 17 14.991 -1.969 -11.033 1.00 0.00 O ATOM 0 H GLU A 17 12.194 -0.609 -7.540 1.00 0.00 H new ATOM 0 HA GLU A 17 10.516 -0.181 -9.787 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.545 -2.240 -8.922 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.553 -2.559 -10.331 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.320 -0.260 -11.203 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.510 -0.286 -9.916 1.00 0.00 H new ATOM 236 N GLN A 18 9.564 -2.412 -7.612 1.00 0.00 N ATOM 237 CA GLN A 18 8.477 -3.305 -7.233 1.00 0.00 C ATOM 238 C GLN A 18 7.322 -2.526 -6.614 1.00 0.00 C ATOM 239 O GLN A 18 6.154 -2.824 -6.863 1.00 0.00 O ATOM 240 CB GLN A 18 8.978 -4.366 -6.251 1.00 0.00 C ATOM 241 CG GLN A 18 10.114 -5.214 -6.799 1.00 0.00 C ATOM 242 CD GLN A 18 10.633 -6.217 -5.787 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.671 -5.942 -4.587 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.036 -7.387 -6.266 1.00 0.00 N ATOM 0 H GLN A 18 10.247 -2.242 -6.874 1.00 0.00 H new ATOM 0 HA GLN A 18 8.115 -3.798 -8.135 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.311 -3.875 -5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.148 -5.018 -5.979 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.771 -5.744 -7.687 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.930 -4.563 -7.112 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.987 -7.572 -7.268 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.395 -8.101 -5.632 1.00 0.00 H new ATOM 253 N ILE A 19 7.657 -1.525 -5.805 1.00 0.00 N ATOM 254 CA ILE A 19 6.647 -0.703 -5.150 1.00 0.00 C ATOM 255 C ILE A 19 5.744 -0.024 -6.173 1.00 0.00 C ATOM 256 O ILE A 19 4.545 0.138 -5.946 1.00 0.00 O ATOM 257 CB ILE A 19 7.292 0.373 -4.256 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.138 -0.282 -3.161 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.221 1.264 -3.644 1.00 0.00 C ATOM 260 CD1 ILE A 19 8.702 0.705 -2.163 1.00 0.00 C ATOM 0 H ILE A 19 8.619 -1.265 -5.588 1.00 0.00 H new ATOM 0 HA ILE A 19 6.050 -1.370 -4.529 1.00 0.00 H new ATOM 0 HB ILE A 19 7.945 0.992 -4.871 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.529 -1.014 -2.631 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.960 -0.827 -3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.692 2.019 -3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.657 1.753 -4.438 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.546 0.658 -3.040 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.290 0.172 -1.416 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.338 1.423 -2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.885 1.233 -1.672 1.00 0.00 H new ATOM 272 N GLU A 20 6.328 0.372 -7.300 1.00 0.00 N ATOM 273 CA GLU A 20 5.574 1.033 -8.359 1.00 0.00 C ATOM 274 C GLU A 20 4.490 0.113 -8.912 1.00 0.00 C ATOM 275 O GLU A 20 3.357 0.536 -9.137 1.00 0.00 O ATOM 276 CB GLU A 20 6.512 1.470 -9.487 1.00 0.00 C ATOM 277 CG GLU A 20 7.288 0.323 -10.111 1.00 0.00 C ATOM 278 CD GLU A 20 8.054 0.743 -11.351 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.124 1.367 -11.204 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.580 0.446 -12.468 1.00 0.00 O ATOM 0 H GLU A 20 7.320 0.247 -7.503 1.00 0.00 H new ATOM 0 HA GLU A 20 5.095 1.914 -7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.928 1.967 -10.262 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.216 2.205 -9.098 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.985 -0.081 -9.377 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.597 -0.480 -10.370 1.00 0.00 H new ATOM 287 N ALA A 21 4.847 -1.150 -9.127 1.00 0.00 N ATOM 288 CA ALA A 21 3.906 -2.131 -9.652 1.00 0.00 C ATOM 289 C ALA A 21 2.963 -2.626 -8.560 1.00 0.00 C ATOM 290 O ALA A 21 1.821 -2.997 -8.833 1.00 0.00 O ATOM 291 CB ALA A 21 4.654 -3.299 -10.276 1.00 0.00 C ATOM 0 H ALA A 21 5.781 -1.517 -8.945 1.00 0.00 H new ATOM 0 HA ALA A 21 3.306 -1.646 -10.422 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.938 -4.024 -10.664 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.281 -2.936 -11.091 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.280 -3.775 -9.521 1.00 0.00 H new ATOM 297 N LEU A 22 3.448 -2.630 -7.324 1.00 0.00 N ATOM 298 CA LEU A 22 2.649 -3.081 -6.190 1.00 0.00 C ATOM 299 C LEU A 22 1.615 -2.029 -5.800 1.00 0.00 C ATOM 300 O LEU A 22 0.580 -2.350 -5.218 1.00 0.00 O ATOM 301 CB LEU A 22 3.553 -3.390 -4.994 1.00 0.00 C ATOM 302 CG LEU A 22 4.313 -4.716 -5.054 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.585 -4.639 -4.225 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.429 -5.858 -4.574 1.00 0.00 C ATOM 0 H LEU A 22 4.391 -2.326 -7.081 1.00 0.00 H new ATOM 0 HA LEU A 22 2.124 -3.989 -6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.278 -2.582 -4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.942 -3.384 -4.091 1.00 0.00 H new ATOM 0 HG LEU A 22 4.591 -4.909 -6.090 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.113 -5.591 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.225 -3.847 -4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.330 -4.424 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.985 -6.794 -4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.121 -5.672 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.546 -5.927 -5.210 1.00 0.00 H new ATOM 316 N GLU A 23 1.902 -0.773 -6.128 1.00 0.00 N ATOM 317 CA GLU A 23 0.996 0.325 -5.814 1.00 0.00 C ATOM 318 C GLU A 23 -0.141 0.399 -6.828 1.00 0.00 C ATOM 319 O GLU A 23 -1.301 0.599 -6.465 1.00 0.00 O ATOM 320 CB GLU A 23 1.757 1.652 -5.786 1.00 0.00 C ATOM 321 CG GLU A 23 2.350 1.986 -4.428 1.00 0.00 C ATOM 322 CD GLU A 23 2.713 3.452 -4.294 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.385 3.982 -5.204 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.326 4.070 -3.280 1.00 0.00 O ATOM 0 H GLU A 23 2.755 -0.491 -6.611 1.00 0.00 H new ATOM 0 HA GLU A 23 0.569 0.139 -4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.558 1.617 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.083 2.454 -6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.636 1.720 -3.649 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.241 1.379 -4.265 1.00 0.00 H new ATOM 331 N LYS A 24 0.199 0.236 -8.102 1.00 0.00 N ATOM 332 CA LYS A 24 -0.793 0.283 -9.171 1.00 0.00 C ATOM 333 C LYS A 24 -1.853 -0.796 -8.977 1.00 0.00 C ATOM 334 O LYS A 24 -3.027 -0.587 -9.286 1.00 0.00 O ATOM 335 CB LYS A 24 -0.114 0.107 -10.531 1.00 0.00 C ATOM 336 CG LYS A 24 -0.890 0.724 -11.682 1.00 0.00 C ATOM 337 CD LYS A 24 -0.539 0.067 -13.007 1.00 0.00 C ATOM 338 CE LYS A 24 -1.544 0.425 -14.091 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.195 -0.197 -15.398 1.00 0.00 N ATOM 0 H LYS A 24 1.154 0.070 -8.420 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.281 1.257 -9.138 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.879 0.554 -10.492 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.023 -0.957 -10.725 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.959 0.623 -11.497 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.675 1.791 -11.736 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.458 0.380 -13.316 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.509 -1.015 -12.881 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.538 0.098 -13.787 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.586 1.508 -14.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.904 0.071 -16.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.257 0.135 -15.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.180 -1.232 -15.297 1.00 0.00 H new ATOM 353 N GLU A 25 -1.433 -1.947 -8.463 1.00 0.00 N ATOM 354 CA GLU A 25 -2.349 -3.057 -8.227 1.00 0.00 C ATOM 355 C GLU A 25 -3.162 -2.832 -6.956 1.00 0.00 C ATOM 356 O GLU A 25 -4.232 -3.416 -6.778 1.00 0.00 O ATOM 357 CB GLU A 25 -1.574 -4.373 -8.124 1.00 0.00 C ATOM 358 CG GLU A 25 -2.459 -5.580 -7.861 1.00 0.00 C ATOM 359 CD GLU A 25 -3.545 -5.747 -8.906 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.388 -5.200 -10.018 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.551 -6.426 -8.614 1.00 0.00 O ATOM 0 H GLU A 25 -0.465 -2.136 -8.202 1.00 0.00 H new ATOM 0 HA GLU A 25 -3.036 -3.113 -9.071 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.021 -4.533 -9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.839 -4.291 -7.324 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.843 -6.479 -7.836 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.919 -5.481 -6.878 1.00 0.00 H new ATOM 368 N PHE A 26 -2.649 -1.980 -6.076 1.00 0.00 N ATOM 369 CA PHE A 26 -3.326 -1.677 -4.820 1.00 0.00 C ATOM 370 C PHE A 26 -4.378 -0.590 -5.017 1.00 0.00 C ATOM 371 O PHE A 26 -5.466 -0.654 -4.445 1.00 0.00 O ATOM 372 CB PHE A 26 -2.311 -1.235 -3.763 1.00 0.00 C ATOM 373 CG PHE A 26 -2.936 -0.892 -2.440 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.676 0.269 -2.288 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.780 -1.731 -1.348 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.252 0.587 -1.073 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.354 -1.418 -0.130 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.089 -0.257 0.008 1.00 0.00 C ATOM 0 H PHE A 26 -1.766 -1.486 -6.209 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.826 -2.583 -4.478 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.581 -2.031 -3.616 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.766 -0.367 -4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.804 0.934 -3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.204 -2.639 -1.450 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.829 1.494 -0.969 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.228 -2.081 0.713 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.536 -0.009 0.960 1.00 0.00 H new ATOM 388 N GLU A 27 -4.045 0.407 -5.830 1.00 0.00 N ATOM 389 CA GLU A 27 -4.961 1.509 -6.103 1.00 0.00 C ATOM 390 C GLU A 27 -6.248 1.000 -6.746 1.00 0.00 C ATOM 391 O GLU A 27 -7.259 1.701 -6.773 1.00 0.00 O ATOM 392 CB GLU A 27 -4.294 2.542 -7.015 1.00 0.00 C ATOM 393 CG GLU A 27 -4.118 2.065 -8.447 1.00 0.00 C ATOM 394 CD GLU A 27 -4.073 3.208 -9.442 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.436 4.237 -9.134 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.676 3.074 -10.527 1.00 0.00 O ATOM 0 H GLU A 27 -3.148 0.475 -6.311 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.213 1.983 -5.154 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.891 3.454 -7.015 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.318 2.801 -6.604 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.197 1.486 -8.522 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.938 1.395 -8.706 1.00 0.00 H new ATOM 403 N ARG A 28 -6.200 -0.223 -7.264 1.00 0.00 N ATOM 404 CA ARG A 28 -7.361 -0.825 -7.908 1.00 0.00 C ATOM 405 C ARG A 28 -8.055 -1.807 -6.970 1.00 0.00 C ATOM 406 O ARG A 28 -9.284 -1.886 -6.933 1.00 0.00 O ATOM 407 CB ARG A 28 -6.943 -1.541 -9.194 1.00 0.00 C ATOM 408 CG ARG A 28 -8.044 -1.607 -10.240 1.00 0.00 C ATOM 409 CD ARG A 28 -7.564 -2.290 -11.511 1.00 0.00 C ATOM 410 NE ARG A 28 -8.662 -2.918 -12.242 1.00 0.00 N ATOM 411 CZ ARG A 28 -8.484 -3.817 -13.204 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.260 -4.192 -13.548 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.533 -4.343 -13.823 1.00 0.00 N ATOM 0 H ARG A 28 -5.370 -0.816 -7.250 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.062 -0.028 -8.155 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.079 -1.030 -9.620 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.625 -2.554 -8.949 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.900 -2.148 -9.836 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.386 -0.599 -10.474 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.073 -1.558 -12.153 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.818 -3.044 -11.258 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.617 -2.652 -12.001 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.451 -3.790 -13.074 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.127 -4.882 -14.287 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.476 -4.057 -13.560 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.396 -5.033 -14.562 1.00 0.00 H new ATOM 427 N THR A 29 -7.261 -2.557 -6.212 1.00 0.00 N ATOM 428 CA THR A 29 -7.798 -3.535 -5.275 1.00 0.00 C ATOM 429 C THR A 29 -6.846 -3.758 -4.106 1.00 0.00 C ATOM 430 O THR A 29 -5.664 -4.046 -4.300 1.00 0.00 O ATOM 431 CB THR A 29 -8.068 -4.886 -5.966 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.562 -5.834 -5.014 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.802 -5.423 -6.616 1.00 0.00 C ATOM 0 H THR A 29 -6.242 -2.505 -6.229 1.00 0.00 H new ATOM 0 HA THR A 29 -8.739 -3.131 -4.902 1.00 0.00 H new ATOM 0 HB THR A 29 -8.817 -4.729 -6.742 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.732 -6.689 -5.462 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.017 -6.377 -7.097 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.446 -4.712 -7.362 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.035 -5.565 -5.855 1.00 0.00 H new ATOM 441 N HIS A 30 -7.367 -3.623 -2.890 1.00 0.00 N ATOM 442 CA HIS A 30 -6.562 -3.811 -1.689 1.00 0.00 C ATOM 443 C HIS A 30 -6.356 -5.294 -1.399 1.00 0.00 C ATOM 444 O HIS A 30 -5.493 -5.667 -0.604 1.00 0.00 O ATOM 445 CB HIS A 30 -7.230 -3.134 -0.491 1.00 0.00 C ATOM 446 CG HIS A 30 -7.460 -1.666 -0.683 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.266 -0.875 -1.764 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.944 -0.844 0.311 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.635 0.399 -1.407 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.040 0.391 -0.150 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.342 -3.384 -2.711 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.588 -3.353 -1.860 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.186 -3.620 -0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.610 -3.284 0.393 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.204 -1.159 1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.600 1.266 -2.050 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.371 1.200 0.376 1.00 0.00 H new ATOM 459 N TYR A 31 -7.153 -6.135 -2.048 1.00 0.00 N ATOM 460 CA TYR A 31 -7.059 -7.578 -1.858 1.00 0.00 C ATOM 461 C TYR A 31 -6.923 -8.296 -3.197 1.00 0.00 C ATOM 462 O TYR A 31 -7.887 -8.834 -3.745 1.00 0.00 O ATOM 463 CB TYR A 31 -8.290 -8.096 -1.113 1.00 0.00 C ATOM 464 CG TYR A 31 -8.603 -7.323 0.148 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.644 -7.155 1.140 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.858 -6.760 0.348 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.927 -6.450 2.295 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.148 -6.052 1.499 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.180 -5.900 2.468 1.00 0.00 C ATOM 470 OH TYR A 31 -9.465 -5.196 3.617 1.00 0.00 O ATOM 0 H TYR A 31 -7.872 -5.843 -2.710 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.169 -7.783 -1.264 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.152 -8.054 -1.779 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.136 -9.144 -0.858 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.661 -7.582 1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.619 -6.878 -0.409 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.171 -6.331 3.057 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.128 -5.620 1.638 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.390 -4.874 3.582 1.00 0.00 H new ATOM 480 N PRO A 32 -5.697 -8.307 -3.741 1.00 0.00 N ATOM 481 CA PRO A 32 -5.403 -8.956 -5.021 1.00 0.00 C ATOM 482 C PRO A 32 -5.484 -10.476 -4.933 1.00 0.00 C ATOM 483 O PRO A 32 -4.577 -11.126 -4.412 1.00 0.00 O ATOM 484 CB PRO A 32 -3.969 -8.513 -5.324 1.00 0.00 C ATOM 485 CG PRO A 32 -3.376 -8.215 -3.989 1.00 0.00 C ATOM 486 CD PRO A 32 -4.501 -7.686 -3.144 1.00 0.00 C ATOM 0 HA PRO A 32 -6.121 -8.678 -5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.413 -9.296 -5.839 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.954 -7.635 -5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.943 -9.112 -3.545 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.574 -7.482 -4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.383 -7.966 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.553 -6.598 -3.179 1.00 0.00 H new ATOM 494 N ASP A 33 -6.573 -11.037 -5.444 1.00 0.00 N ATOM 495 CA ASP A 33 -6.772 -12.481 -5.424 1.00 0.00 C ATOM 496 C ASP A 33 -5.551 -13.206 -5.983 1.00 0.00 C ATOM 497 O ASP A 33 -4.594 -12.574 -6.431 1.00 0.00 O ATOM 498 CB ASP A 33 -8.017 -12.859 -6.228 1.00 0.00 C ATOM 499 CG ASP A 33 -9.281 -12.239 -5.663 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.421 -11.002 -5.746 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.127 -12.992 -5.139 1.00 0.00 O ATOM 0 H ASP A 33 -7.333 -10.513 -5.878 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.912 -12.788 -4.388 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.889 -12.539 -7.262 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.122 -13.944 -6.241 1.00 0.00 H new ATOM 506 N VAL A 34 -5.591 -14.533 -5.954 1.00 0.00 N ATOM 507 CA VAL A 34 -4.489 -15.344 -6.458 1.00 0.00 C ATOM 508 C VAL A 34 -4.140 -14.966 -7.893 1.00 0.00 C ATOM 509 O VAL A 34 -2.977 -15.006 -8.291 1.00 0.00 O ATOM 510 CB VAL A 34 -4.825 -16.846 -6.402 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.042 -17.154 -7.261 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.629 -17.676 -6.842 1.00 0.00 C ATOM 0 H VAL A 34 -6.376 -15.071 -5.586 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.632 -15.147 -5.814 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.062 -17.109 -5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.264 -18.220 -7.209 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.898 -16.587 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.837 -16.876 -8.295 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.884 -18.735 -6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.359 -17.412 -7.864 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.785 -17.477 -6.181 1.00 0.00 H new ATOM 522 N PHE A 35 -5.157 -14.596 -8.666 1.00 0.00 N ATOM 523 CA PHE A 35 -4.959 -14.210 -10.058 1.00 0.00 C ATOM 524 C PHE A 35 -4.188 -12.897 -10.153 1.00 0.00 C ATOM 525 O PHE A 35 -3.604 -12.581 -11.190 1.00 0.00 O ATOM 526 CB PHE A 35 -6.306 -14.076 -10.769 1.00 0.00 C ATOM 527 CG PHE A 35 -6.818 -15.370 -11.334 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.019 -16.144 -12.160 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.097 -15.812 -11.040 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.485 -17.336 -12.682 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.569 -17.004 -11.558 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.763 -17.765 -12.381 1.00 0.00 C ATOM 0 H PHE A 35 -6.126 -14.556 -8.351 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.375 -14.990 -10.546 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.040 -13.680 -10.067 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.211 -13.349 -11.576 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.020 -15.812 -12.399 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.733 -15.219 -10.399 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.851 -17.930 -13.324 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.567 -17.339 -11.319 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.131 -18.695 -12.789 1.00 0.00 H new ATOM 542 N ALA A 36 -4.190 -12.136 -9.064 1.00 0.00 N ATOM 543 CA ALA A 36 -3.489 -10.858 -9.023 1.00 0.00 C ATOM 544 C ALA A 36 -2.080 -11.021 -8.465 1.00 0.00 C ATOM 545 O ALA A 36 -1.106 -10.583 -9.077 1.00 0.00 O ATOM 546 CB ALA A 36 -4.275 -9.852 -8.194 1.00 0.00 C ATOM 0 H ALA A 36 -4.669 -12.382 -8.198 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.405 -10.485 -10.044 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.740 -8.902 -8.172 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.259 -9.704 -8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.389 -10.228 -7.177 1.00 0.00 H new ATOM 552 N ARG A 37 -1.979 -11.654 -7.300 1.00 0.00 N ATOM 553 CA ARG A 37 -0.689 -11.872 -6.659 1.00 0.00 C ATOM 554 C ARG A 37 0.226 -12.709 -7.549 1.00 0.00 C ATOM 555 O ARG A 37 1.437 -12.492 -7.589 1.00 0.00 O ATOM 556 CB ARG A 37 -0.877 -12.567 -5.309 1.00 0.00 C ATOM 557 CG ARG A 37 -1.297 -11.625 -4.192 1.00 0.00 C ATOM 558 CD ARG A 37 -0.793 -12.104 -2.840 1.00 0.00 C ATOM 559 NE ARG A 37 -1.700 -13.071 -2.229 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.941 -12.781 -1.855 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.421 -11.557 -2.031 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.706 -13.716 -1.306 1.00 0.00 N ATOM 0 H ARG A 37 -2.776 -12.024 -6.782 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.223 -10.900 -6.499 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.628 -13.350 -5.414 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.056 -13.056 -5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.910 -10.626 -4.393 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.384 -11.547 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.192 -12.556 -2.960 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.673 -11.249 -2.174 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.362 -14.022 -2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.837 -10.836 -2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.374 -11.337 -1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.341 -14.659 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.659 -13.492 -1.019 1.00 0.00 H new ATOM 576 N GLU A 38 -0.362 -13.664 -8.262 1.00 0.00 N ATOM 577 CA GLU A 38 0.401 -14.533 -9.150 1.00 0.00 C ATOM 578 C GLU A 38 0.963 -13.746 -10.331 1.00 0.00 C ATOM 579 O GLU A 38 2.174 -13.718 -10.550 1.00 0.00 O ATOM 580 CB GLU A 38 -0.479 -15.677 -9.660 1.00 0.00 C ATOM 581 CG GLU A 38 -0.672 -16.794 -8.647 1.00 0.00 C ATOM 582 CD GLU A 38 -1.246 -18.052 -9.269 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.020 -17.932 -10.242 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.924 -19.155 -8.782 1.00 0.00 O ATOM 0 H GLU A 38 -1.364 -13.856 -8.242 1.00 0.00 H new ATOM 0 HA GLU A 38 1.234 -14.948 -8.582 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.454 -15.278 -9.938 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.034 -16.091 -10.565 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.286 -17.027 -8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.336 -16.450 -7.854 1.00 0.00 H new ATOM 591 N ARG A 39 0.075 -13.108 -11.086 1.00 0.00 N ATOM 592 CA ARG A 39 0.482 -12.322 -12.245 1.00 0.00 C ATOM 593 C ARG A 39 1.523 -11.276 -11.854 1.00 0.00 C ATOM 594 O ARG A 39 2.549 -11.129 -12.518 1.00 0.00 O ATOM 595 CB ARG A 39 -0.733 -11.637 -12.875 1.00 0.00 C ATOM 596 CG ARG A 39 -1.419 -12.475 -13.940 1.00 0.00 C ATOM 597 CD ARG A 39 -0.821 -12.228 -15.315 1.00 0.00 C ATOM 598 NE ARG A 39 -1.443 -11.090 -15.988 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.900 -10.462 -17.024 1.00 0.00 C ATOM 600 NH1 ARG A 39 0.270 -10.858 -17.505 1.00 0.00 N ATOM 601 NH2 ARG A 39 -1.528 -9.435 -17.582 1.00 0.00 N ATOM 0 H ARG A 39 -0.931 -13.120 -10.916 1.00 0.00 H new ATOM 0 HA ARG A 39 0.928 -12.999 -12.974 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.453 -11.400 -12.092 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.418 -10.691 -13.316 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.328 -13.531 -13.687 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.484 -12.242 -13.958 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.250 -12.050 -15.218 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.941 -13.121 -15.928 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.344 -10.760 -15.643 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.756 -11.647 -17.079 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.685 -10.373 -18.301 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.429 -9.127 -17.215 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.110 -8.953 -18.378 1.00 0.00 H new ATOM 615 N LEU A 40 1.251 -10.553 -10.773 1.00 0.00 N ATOM 616 CA LEU A 40 2.164 -9.522 -10.294 1.00 0.00 C ATOM 617 C LEU A 40 3.495 -10.129 -9.864 1.00 0.00 C ATOM 618 O LEU A 40 4.560 -9.589 -10.163 1.00 0.00 O ATOM 619 CB LEU A 40 1.536 -8.762 -9.124 1.00 0.00 C ATOM 620 CG LEU A 40 1.993 -7.313 -8.942 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.122 -6.372 -9.759 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.965 -6.927 -7.470 1.00 0.00 C ATOM 0 H LEU A 40 0.406 -10.662 -10.212 1.00 0.00 H new ATOM 0 HA LEU A 40 2.351 -8.828 -11.113 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.454 -8.767 -9.253 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.751 -9.308 -8.205 1.00 0.00 H new ATOM 0 HG LEU A 40 3.019 -7.227 -9.300 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.462 -5.346 -9.617 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.193 -6.635 -10.814 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.086 -6.459 -9.432 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.293 -5.893 -7.359 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.950 -7.029 -7.086 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.632 -7.582 -6.909 1.00 0.00 H new ATOM 634 N ALA A 41 3.427 -11.256 -9.163 1.00 0.00 N ATOM 635 CA ALA A 41 4.627 -11.940 -8.696 1.00 0.00 C ATOM 636 C ALA A 41 5.674 -12.026 -9.801 1.00 0.00 C ATOM 637 O ALA A 41 6.862 -11.809 -9.563 1.00 0.00 O ATOM 638 CB ALA A 41 4.278 -13.330 -8.187 1.00 0.00 C ATOM 0 H ALA A 41 2.553 -11.715 -8.906 1.00 0.00 H new ATOM 0 HA ALA A 41 5.050 -11.361 -7.875 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.183 -13.829 -7.842 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.571 -13.248 -7.361 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.829 -13.910 -8.993 1.00 0.00 H new ATOM 644 N ALA A 42 5.226 -12.346 -11.011 1.00 0.00 N ATOM 645 CA ALA A 42 6.125 -12.460 -12.153 1.00 0.00 C ATOM 646 C ALA A 42 6.399 -11.095 -12.774 1.00 0.00 C ATOM 647 O ALA A 42 7.350 -10.928 -13.538 1.00 0.00 O ATOM 648 CB ALA A 42 5.541 -13.407 -13.191 1.00 0.00 C ATOM 0 H ALA A 42 4.246 -12.531 -11.225 1.00 0.00 H new ATOM 0 HA ALA A 42 7.073 -12.866 -11.799 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.222 -13.483 -14.038 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.403 -14.393 -12.747 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.579 -13.024 -13.532 1.00 0.00 H new ATOM 654 N LYS A 43 5.559 -10.120 -12.443 1.00 0.00 N ATOM 655 CA LYS A 43 5.711 -8.768 -12.967 1.00 0.00 C ATOM 656 C LYS A 43 6.805 -8.013 -12.220 1.00 0.00 C ATOM 657 O LYS A 43 7.529 -7.209 -12.807 1.00 0.00 O ATOM 658 CB LYS A 43 4.387 -8.007 -12.861 1.00 0.00 C ATOM 659 CG LYS A 43 4.467 -6.575 -13.362 1.00 0.00 C ATOM 660 CD LYS A 43 3.112 -6.071 -13.830 1.00 0.00 C ATOM 661 CE LYS A 43 3.085 -4.553 -13.929 1.00 0.00 C ATOM 662 NZ LYS A 43 1.699 -4.016 -13.843 1.00 0.00 N ATOM 0 H LYS A 43 4.765 -10.241 -11.814 1.00 0.00 H new ATOM 0 HA LYS A 43 5.998 -8.842 -14.016 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.625 -8.540 -13.429 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.063 -8.001 -11.820 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.841 -5.931 -12.566 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.182 -6.515 -14.183 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.878 -6.504 -14.802 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.339 -6.405 -13.138 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.690 -4.126 -13.129 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.537 -4.242 -14.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.724 -2.979 -13.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.128 -4.403 -14.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.276 -4.290 -12.933 1.00 0.00 H new ATOM 676 N ILE A 44 6.920 -8.278 -10.923 1.00 0.00 N ATOM 677 CA ILE A 44 7.928 -7.627 -10.096 1.00 0.00 C ATOM 678 C ILE A 44 8.932 -8.638 -9.553 1.00 0.00 C ATOM 679 O ILE A 44 9.767 -8.308 -8.711 1.00 0.00 O ATOM 680 CB ILE A 44 7.287 -6.873 -8.917 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.105 -7.667 -8.357 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.841 -5.486 -9.353 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.404 -6.978 -7.207 1.00 0.00 C ATOM 0 H ILE A 44 6.327 -8.940 -10.422 1.00 0.00 H new ATOM 0 HA ILE A 44 8.446 -6.912 -10.735 1.00 0.00 H new ATOM 0 HB ILE A 44 8.032 -6.762 -8.129 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.386 -7.844 -9.156 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.459 -8.643 -8.024 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.390 -4.966 -8.508 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.703 -4.921 -9.708 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.110 -5.575 -10.156 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.577 -7.598 -6.861 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.109 -6.825 -6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.020 -6.014 -7.540 1.00 0.00 H new ATOM 695 N ASP A 45 8.846 -9.869 -10.043 1.00 0.00 N ATOM 696 CA ASP A 45 9.750 -10.928 -9.610 1.00 0.00 C ATOM 697 C ASP A 45 9.671 -11.125 -8.099 1.00 0.00 C ATOM 698 O ASP A 45 10.692 -11.280 -7.428 1.00 0.00 O ATOM 699 CB ASP A 45 11.187 -10.603 -10.020 1.00 0.00 C ATOM 700 CG ASP A 45 12.033 -11.848 -10.203 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.718 -12.877 -9.570 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.010 -11.792 -10.979 1.00 0.00 O ATOM 0 H ASP A 45 8.160 -10.159 -10.740 1.00 0.00 H new ATOM 0 HA ASP A 45 9.444 -11.854 -10.096 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.177 -10.035 -10.950 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.643 -9.966 -9.262 1.00 0.00 H new ATOM 707 N LEU A 46 8.453 -11.119 -7.569 1.00 0.00 N ATOM 708 CA LEU A 46 8.240 -11.296 -6.136 1.00 0.00 C ATOM 709 C LEU A 46 7.378 -12.523 -5.862 1.00 0.00 C ATOM 710 O LEU A 46 6.473 -12.860 -6.625 1.00 0.00 O ATOM 711 CB LEU A 46 7.580 -10.051 -5.541 1.00 0.00 C ATOM 712 CG LEU A 46 8.525 -8.924 -5.126 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.737 -7.696 -4.696 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.448 -9.385 -4.007 1.00 0.00 C ATOM 0 H LEU A 46 7.597 -10.993 -8.110 1.00 0.00 H new ATOM 0 HA LEU A 46 9.211 -11.445 -5.664 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.873 -9.655 -6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.002 -10.353 -4.668 1.00 0.00 H new ATOM 0 HG LEU A 46 9.137 -8.655 -5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.427 -6.905 -4.404 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.119 -7.351 -5.525 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.099 -7.951 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.114 -8.569 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.853 -9.683 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.040 -10.234 -4.350 1.00 0.00 H new ATOM 726 N PRO A 47 7.662 -13.208 -4.744 1.00 0.00 N ATOM 727 CA PRO A 47 6.922 -14.408 -4.341 1.00 0.00 C ATOM 728 C PRO A 47 5.497 -14.089 -3.900 1.00 0.00 C ATOM 729 O PRO A 47 5.260 -13.103 -3.203 1.00 0.00 O ATOM 730 CB PRO A 47 7.737 -14.948 -3.164 1.00 0.00 C ATOM 731 CG PRO A 47 8.442 -13.757 -2.612 1.00 0.00 C ATOM 732 CD PRO A 47 8.727 -12.864 -3.788 1.00 0.00 C ATOM 0 HA PRO A 47 6.814 -15.116 -5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.093 -15.409 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.444 -15.711 -3.489 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.825 -13.245 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.365 -14.048 -2.110 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.693 -11.811 -3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.717 -13.052 -4.204 1.00 0.00 H new ATOM 740 N GLU A 48 4.553 -14.930 -4.312 1.00 0.00 N ATOM 741 CA GLU A 48 3.152 -14.736 -3.959 1.00 0.00 C ATOM 742 C GLU A 48 2.994 -14.520 -2.457 1.00 0.00 C ATOM 743 O GLU A 48 1.973 -14.010 -1.996 1.00 0.00 O ATOM 744 CB GLU A 48 2.320 -15.940 -4.403 1.00 0.00 C ATOM 745 CG GLU A 48 0.882 -15.593 -4.751 1.00 0.00 C ATOM 746 CD GLU A 48 -0.019 -16.812 -4.796 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.262 -17.727 -5.597 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.004 -16.852 -4.029 1.00 0.00 O ATOM 0 H GLU A 48 4.733 -15.751 -4.890 1.00 0.00 H new ATOM 0 HA GLU A 48 2.794 -13.846 -4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.794 -16.398 -5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.322 -16.685 -3.608 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.495 -14.887 -4.016 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.857 -15.092 -5.719 1.00 0.00 H new ATOM 755 N ALA A 49 4.012 -14.913 -1.699 1.00 0.00 N ATOM 756 CA ALA A 49 3.988 -14.762 -0.249 1.00 0.00 C ATOM 757 C ALA A 49 4.337 -13.335 0.160 1.00 0.00 C ATOM 758 O ALA A 49 3.784 -12.801 1.121 1.00 0.00 O ATOM 759 CB ALA A 49 4.946 -15.749 0.401 1.00 0.00 C ATOM 0 H ALA A 49 4.864 -15.338 -2.065 1.00 0.00 H new ATOM 0 HA ALA A 49 2.976 -14.974 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.917 -15.625 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.650 -16.766 0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.958 -15.564 0.041 1.00 0.00 H new ATOM 765 N ARG A 50 5.259 -12.723 -0.576 1.00 0.00 N ATOM 766 CA ARG A 50 5.684 -11.358 -0.287 1.00 0.00 C ATOM 767 C ARG A 50 4.547 -10.370 -0.535 1.00 0.00 C ATOM 768 O ARG A 50 4.181 -9.595 0.348 1.00 0.00 O ATOM 769 CB ARG A 50 6.894 -10.985 -1.146 1.00 0.00 C ATOM 770 CG ARG A 50 8.227 -11.326 -0.502 1.00 0.00 C ATOM 771 CD ARG A 50 8.712 -10.204 0.402 1.00 0.00 C ATOM 772 NE ARG A 50 9.769 -10.646 1.307 1.00 0.00 N ATOM 773 CZ ARG A 50 9.569 -11.496 2.309 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.360 -11.992 2.532 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.582 -11.852 3.090 1.00 0.00 N ATOM 0 H ARG A 50 5.726 -13.150 -1.376 1.00 0.00 H new ATOM 0 HA ARG A 50 5.964 -11.307 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.821 -11.500 -2.104 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.864 -9.916 -1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.128 -12.244 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.969 -11.516 -1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.080 -9.380 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.874 -9.820 0.984 1.00 0.00 H new ATOM 0 HE ARG A 50 10.711 -10.283 1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.579 -11.722 1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.210 -12.644 3.302 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.514 -11.473 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.428 -12.504 3.859 1.00 0.00 H new ATOM 789 N ILE A 51 3.992 -10.406 -1.743 1.00 0.00 N ATOM 790 CA ILE A 51 2.897 -9.516 -2.106 1.00 0.00 C ATOM 791 C ILE A 51 1.865 -9.430 -0.988 1.00 0.00 C ATOM 792 O ILE A 51 1.396 -8.345 -0.645 1.00 0.00 O ATOM 793 CB ILE A 51 2.201 -9.979 -3.399 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.158 -9.872 -4.588 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.945 -9.157 -3.648 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.843 -10.839 -5.707 1.00 0.00 C ATOM 0 H ILE A 51 4.283 -11.042 -2.486 1.00 0.00 H new ATOM 0 HA ILE A 51 3.332 -8.530 -2.271 1.00 0.00 H new ATOM 0 HB ILE A 51 1.912 -11.024 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.127 -8.855 -4.978 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.176 -10.049 -4.241 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.464 -9.496 -4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.258 -9.280 -2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.212 -8.105 -3.746 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.562 -10.706 -6.516 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.903 -11.861 -5.332 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.837 -10.648 -6.081 1.00 0.00 H new ATOM 808 N GLN A 52 1.514 -10.581 -0.423 1.00 0.00 N ATOM 809 CA GLN A 52 0.537 -10.636 0.657 1.00 0.00 C ATOM 810 C GLN A 52 0.896 -9.652 1.766 1.00 0.00 C ATOM 811 O GLN A 52 0.052 -8.883 2.227 1.00 0.00 O ATOM 812 CB GLN A 52 0.451 -12.054 1.225 1.00 0.00 C ATOM 813 CG GLN A 52 0.646 -13.140 0.180 1.00 0.00 C ATOM 814 CD GLN A 52 -0.111 -14.412 0.511 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.034 -14.403 1.326 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.279 -15.513 -0.118 1.00 0.00 N ATOM 0 H GLN A 52 1.892 -11.488 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.434 -10.357 0.249 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.205 -12.171 2.004 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.521 -12.188 1.700 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.317 -12.768 -0.790 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.708 -13.367 0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.049 -15.473 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.191 -16.399 0.066 1.00 0.00 H new ATOM 825 N VAL A 53 2.156 -9.681 2.191 1.00 0.00 N ATOM 826 CA VAL A 53 2.628 -8.792 3.246 1.00 0.00 C ATOM 827 C VAL A 53 2.580 -7.335 2.799 1.00 0.00 C ATOM 828 O VAL A 53 1.855 -6.523 3.374 1.00 0.00 O ATOM 829 CB VAL A 53 4.067 -9.140 3.671 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.478 -8.321 4.885 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.193 -10.629 3.956 1.00 0.00 C ATOM 0 H VAL A 53 2.868 -10.311 1.821 1.00 0.00 H new ATOM 0 HA VAL A 53 1.962 -8.930 4.098 1.00 0.00 H new ATOM 0 HB VAL A 53 4.740 -8.892 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.497 -8.580 5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.428 -7.260 4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.803 -8.535 5.714 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.216 -10.857 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.510 -10.905 4.760 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.943 -11.194 3.058 1.00 0.00 H new ATOM 841 N TRP A 54 3.356 -7.012 1.771 1.00 0.00 N ATOM 842 CA TRP A 54 3.401 -5.652 1.246 1.00 0.00 C ATOM 843 C TRP A 54 2.006 -5.038 1.205 1.00 0.00 C ATOM 844 O TRP A 54 1.833 -3.848 1.471 1.00 0.00 O ATOM 845 CB TRP A 54 4.018 -5.645 -0.154 1.00 0.00 C ATOM 846 CG TRP A 54 4.263 -4.265 -0.687 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.432 -3.561 -0.630 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.317 -3.424 -1.357 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.269 -2.332 -1.223 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.982 -2.224 -1.678 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.975 -3.569 -1.718 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.346 -1.177 -2.341 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.347 -2.530 -2.376 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.032 -1.346 -2.683 1.00 0.00 C ATOM 0 H TRP A 54 3.962 -7.673 1.285 1.00 0.00 H new ATOM 0 HA TRP A 54 4.021 -5.052 1.911 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.961 -6.191 -0.131 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.358 -6.179 -0.837 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.349 -3.918 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.990 -1.616 -1.310 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.439 -4.477 -1.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.872 -0.264 -2.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.310 -2.631 -2.659 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.513 -0.552 -3.199 1.00 0.00 H new ATOM 865 N PHE A 55 1.014 -5.855 0.869 1.00 0.00 N ATOM 866 CA PHE A 55 -0.367 -5.391 0.792 1.00 0.00 C ATOM 867 C PHE A 55 -0.981 -5.279 2.184 1.00 0.00 C ATOM 868 O PHE A 55 -1.753 -4.362 2.461 1.00 0.00 O ATOM 869 CB PHE A 55 -1.199 -6.342 -0.070 1.00 0.00 C ATOM 870 CG PHE A 55 -1.212 -5.974 -1.526 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.074 -6.124 -2.302 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.362 -5.479 -2.119 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.084 -5.786 -3.643 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.378 -5.139 -3.459 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.237 -5.293 -4.222 1.00 0.00 C ATOM 0 H PHE A 55 1.140 -6.842 0.645 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.367 -4.402 0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.808 -7.354 0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.223 -6.355 0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.831 -6.509 -1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.257 -5.357 -1.527 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.810 -5.908 -4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.281 -4.754 -3.908 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.246 -5.028 -5.269 1.00 0.00 H new ATOM 885 N SER A 56 -0.632 -6.221 3.056 1.00 0.00 N ATOM 886 CA SER A 56 -1.152 -6.230 4.419 1.00 0.00 C ATOM 887 C SER A 56 -0.771 -4.951 5.154 1.00 0.00 C ATOM 888 O SER A 56 -1.607 -4.322 5.803 1.00 0.00 O ATOM 889 CB SER A 56 -0.622 -7.447 5.180 1.00 0.00 C ATOM 890 OG SER A 56 -1.180 -7.518 6.480 1.00 0.00 O ATOM 0 H SER A 56 0.008 -6.986 2.843 1.00 0.00 H new ATOM 0 HA SER A 56 -2.239 -6.287 4.367 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.860 -8.357 4.629 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.464 -7.391 5.250 1.00 0.00 H new ATOM 0 HG SER A 56 -0.827 -8.305 6.945 1.00 0.00 H new ATOM 896 N ASN A 57 0.498 -4.570 5.051 1.00 0.00 N ATOM 897 CA ASN A 57 0.992 -3.366 5.707 1.00 0.00 C ATOM 898 C ASN A 57 0.413 -2.114 5.052 1.00 0.00 C ATOM 899 O ASN A 57 0.145 -1.118 5.724 1.00 0.00 O ATOM 900 CB ASN A 57 2.520 -3.322 5.656 1.00 0.00 C ATOM 901 CG ASN A 57 3.159 -4.031 6.835 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.098 -3.554 7.967 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.775 -5.177 6.570 1.00 0.00 N ATOM 0 H ASN A 57 1.204 -5.079 4.518 1.00 0.00 H new ATOM 0 HA ASN A 57 0.671 -3.392 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.863 -3.782 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.850 -2.283 5.638 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.223 -5.701 7.322 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.800 -5.534 5.615 1.00 0.00 H new ATOM 910 N ARG A 58 0.225 -2.173 3.739 1.00 0.00 N ATOM 911 CA ARG A 58 -0.321 -1.045 2.993 1.00 0.00 C ATOM 912 C ARG A 58 -1.679 -0.632 3.550 1.00 0.00 C ATOM 913 O ARG A 58 -1.897 0.534 3.882 1.00 0.00 O ATOM 914 CB ARG A 58 -0.451 -1.401 1.512 1.00 0.00 C ATOM 915 CG ARG A 58 0.848 -1.260 0.735 1.00 0.00 C ATOM 916 CD ARG A 58 1.146 0.195 0.408 1.00 0.00 C ATOM 917 NE ARG A 58 2.563 0.415 0.133 1.00 0.00 N ATOM 918 CZ ARG A 58 3.475 0.601 1.081 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.120 0.593 2.358 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.746 0.795 0.752 1.00 0.00 N ATOM 0 H ARG A 58 0.443 -2.990 3.169 1.00 0.00 H new ATOM 0 HA ARG A 58 0.366 -0.205 3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.808 -2.427 1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.207 -0.761 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.669 -1.679 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.786 -1.836 -0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.557 0.500 -0.457 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.837 0.825 1.242 1.00 0.00 H new ATOM 0 HE ARG A 58 2.869 0.427 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.144 0.444 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.823 0.736 3.084 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.023 0.801 -0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.445 0.938 1.481 1.00 0.00 H new