USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 396 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 31 ASN : amide:sc= -7.75! C(o=-11!,f=-12!) USER MOD Set 1.2: A 45 CYS SG : rot 100:sc= -3.1! USER MOD Single : A 18 ASN : amide:sc= -13.1! C(o=-13!,f=-28!) USER MOD Single : A 21 ASN : amide:sc= -0.0477 K(o=-0.048,f=-1.8!) USER MOD Single : A 24 GLN : amide:sc= -0.282 K(o=-0.28,f=-2.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -85:sc= -1.18! USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= -0.417 (180deg=-1.93!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc=-0.00613 X(o=-0.0061,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -1.847 -3.963 -6.761 1.00 0.00 N ATOM 202 CA ASP A 13 -2.270 -2.535 -6.791 1.00 0.00 C ATOM 203 C ASP A 13 -1.046 -1.630 -6.886 1.00 0.00 C ATOM 204 O ASP A 13 0.032 -1.980 -6.450 1.00 0.00 O ATOM 205 CB ASP A 13 -3.004 -2.311 -5.469 1.00 0.00 C ATOM 206 CG ASP A 13 -4.352 -1.641 -5.741 1.00 0.00 C ATOM 207 OD1 ASP A 13 -5.220 -2.303 -6.288 1.00 0.00 O ATOM 208 OD2 ASP A 13 -4.495 -0.480 -5.397 1.00 0.00 O ATOM 0 HA ASP A 13 -2.902 -2.307 -7.649 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.155 -3.262 -4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.403 -1.687 -4.808 1.00 0.00 H new ATOM 213 N ARG A 14 -1.198 -0.475 -7.463 1.00 0.00 N ATOM 214 CA ARG A 14 -0.038 0.444 -7.593 1.00 0.00 C ATOM 215 C ARG A 14 0.497 0.822 -6.209 1.00 0.00 C ATOM 216 O ARG A 14 1.672 1.087 -6.036 1.00 0.00 O ATOM 217 CB ARG A 14 -0.588 1.678 -8.311 1.00 0.00 C ATOM 218 CG ARG A 14 -1.235 1.256 -9.633 1.00 0.00 C ATOM 219 CD ARG A 14 -0.236 0.437 -10.454 1.00 0.00 C ATOM 220 NE ARG A 14 -0.583 0.721 -11.874 1.00 0.00 N ATOM 221 CZ ARG A 14 0.043 1.665 -12.523 1.00 0.00 C ATOM 222 NH1 ARG A 14 0.391 2.763 -11.906 1.00 0.00 N ATOM 223 NH2 ARG A 14 0.324 1.512 -13.788 1.00 0.00 N ATOM 0 H ARG A 14 -2.075 -0.127 -7.850 1.00 0.00 H new ATOM 0 HA ARG A 14 0.789 -0.011 -8.139 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.320 2.182 -7.680 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.215 2.391 -8.499 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.131 0.667 -9.439 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.547 2.137 -10.194 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.791 0.729 -10.232 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.320 -0.627 -10.232 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.310 0.178 -12.340 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.174 2.883 -10.917 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.880 3.500 -12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.055 0.655 -14.270 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.813 2.250 -14.295 1.00 0.00 H new ATOM 237 N ILE A 15 -0.358 0.854 -5.223 1.00 0.00 N ATOM 238 CA ILE A 15 0.095 1.227 -3.851 1.00 0.00 C ATOM 239 C ILE A 15 0.732 0.026 -3.146 1.00 0.00 C ATOM 240 O ILE A 15 1.580 0.177 -2.291 1.00 0.00 O ATOM 241 CB ILE A 15 -1.173 1.665 -3.121 1.00 0.00 C ATOM 242 CG1 ILE A 15 -2.037 2.518 -4.060 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.791 2.491 -1.894 1.00 0.00 C ATOM 244 CD1 ILE A 15 -1.153 3.532 -4.788 1.00 0.00 C ATOM 0 H ILE A 15 -1.351 0.638 -5.308 1.00 0.00 H new ATOM 0 HA ILE A 15 0.850 2.013 -3.871 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.735 0.785 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.547 1.880 -4.782 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.809 3.036 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.694 2.805 -1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.176 1.888 -1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.229 3.371 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.767 4.137 -5.455 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.664 4.178 -4.059 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.397 3.004 -5.370 1.00 0.00 H new ATOM 256 N ASP A 16 0.336 -1.165 -3.496 1.00 0.00 N ATOM 257 CA ASP A 16 0.927 -2.363 -2.834 1.00 0.00 C ATOM 258 C ASP A 16 2.237 -2.754 -3.519 1.00 0.00 C ATOM 259 O ASP A 16 3.143 -3.268 -2.894 1.00 0.00 O ATOM 260 CB ASP A 16 -0.119 -3.466 -3.002 1.00 0.00 C ATOM 261 CG ASP A 16 -1.361 -3.122 -2.177 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.642 -1.943 -2.028 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.012 -4.041 -1.710 1.00 0.00 O ATOM 0 H ASP A 16 -0.368 -1.362 -4.208 1.00 0.00 H new ATOM 0 HA ASP A 16 1.161 -2.181 -1.785 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.386 -3.572 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.291 -4.423 -2.679 1.00 0.00 H new ATOM 268 N ARG A 17 2.348 -2.515 -4.797 1.00 0.00 N ATOM 269 CA ARG A 17 3.606 -2.878 -5.506 1.00 0.00 C ATOM 270 C ARG A 17 4.706 -1.876 -5.171 1.00 0.00 C ATOM 271 O ARG A 17 5.815 -2.246 -4.840 1.00 0.00 O ATOM 272 CB ARG A 17 3.253 -2.841 -7.001 1.00 0.00 C ATOM 273 CG ARG A 17 3.553 -1.456 -7.583 1.00 0.00 C ATOM 274 CD ARG A 17 3.383 -1.498 -9.101 1.00 0.00 C ATOM 275 NE ARG A 17 4.770 -1.447 -9.642 1.00 0.00 N ATOM 276 CZ ARG A 17 5.313 -2.523 -10.141 1.00 0.00 C ATOM 277 NH1 ARG A 17 4.793 -3.088 -11.195 1.00 0.00 N ATOM 278 NH2 ARG A 17 6.378 -3.033 -9.585 1.00 0.00 N ATOM 0 H ARG A 17 1.627 -2.087 -5.377 1.00 0.00 H new ATOM 0 HA ARG A 17 3.981 -3.859 -5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.825 -3.599 -7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.199 -3.081 -7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.881 -0.714 -7.151 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.569 -1.154 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.869 -2.406 -9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.789 -0.656 -9.456 1.00 0.00 H new ATOM 0 HE ARG A 17 5.294 -0.572 -9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.961 -2.689 -11.630 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.218 -3.929 -11.585 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.785 -2.590 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.803 -3.874 -9.974 1.00 0.00 H new ATOM 292 N ASN A 18 4.406 -0.615 -5.225 1.00 0.00 N ATOM 293 CA ASN A 18 5.436 0.398 -4.878 1.00 0.00 C ATOM 294 C ASN A 18 5.726 0.326 -3.383 1.00 0.00 C ATOM 295 O ASN A 18 6.841 0.532 -2.945 1.00 0.00 O ATOM 296 CB ASN A 18 4.824 1.750 -5.253 1.00 0.00 C ATOM 297 CG ASN A 18 3.518 1.953 -4.486 1.00 0.00 C ATOM 298 OD1 ASN A 18 2.982 1.024 -3.918 1.00 0.00 O ATOM 299 ND2 ASN A 18 2.977 3.141 -4.449 1.00 0.00 N ATOM 0 H ASN A 18 3.496 -0.240 -5.493 1.00 0.00 H new ATOM 0 HA ASN A 18 6.378 0.237 -5.402 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.523 2.554 -5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.637 1.791 -6.326 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.104 3.288 -3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.428 3.922 -4.926 1.00 0.00 H new ATOM 306 N ILE A 19 4.737 -0.006 -2.597 1.00 0.00 N ATOM 307 CA ILE A 19 4.968 -0.136 -1.137 1.00 0.00 C ATOM 308 C ILE A 19 5.845 -1.357 -0.871 1.00 0.00 C ATOM 309 O ILE A 19 6.718 -1.334 -0.027 1.00 0.00 O ATOM 310 CB ILE A 19 3.578 -0.324 -0.523 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.928 1.045 -0.310 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.704 -1.038 0.825 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.562 0.861 0.355 1.00 0.00 C ATOM 0 H ILE A 19 3.783 -0.192 -2.906 1.00 0.00 H new ATOM 0 HA ILE A 19 5.475 0.730 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 19 2.964 -0.923 -1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.567 1.670 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.814 1.558 -1.265 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.714 -1.171 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.170 -2.013 0.678 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.319 -0.440 1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.097 1.835 0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.925 0.251 -0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.690 0.365 1.317 1.00 0.00 H new ATOM 325 N LEU A 20 5.636 -2.421 -1.604 1.00 0.00 N ATOM 326 CA LEU A 20 6.476 -3.631 -1.404 1.00 0.00 C ATOM 327 C LEU A 20 7.901 -3.345 -1.871 1.00 0.00 C ATOM 328 O LEU A 20 8.862 -3.724 -1.233 1.00 0.00 O ATOM 329 CB LEU A 20 5.832 -4.714 -2.271 1.00 0.00 C ATOM 330 CG LEU A 20 4.629 -5.307 -1.535 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.739 -6.053 -2.530 1.00 0.00 C ATOM 332 CD2 LEU A 20 5.120 -6.281 -0.461 1.00 0.00 C ATOM 0 H LEU A 20 4.922 -2.500 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 20 6.531 -3.935 -0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.516 -4.291 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.558 -5.496 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 20 4.058 -4.505 -1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.882 -6.476 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.390 -5.361 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.310 -6.855 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.264 -6.705 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.691 -7.082 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.755 -5.750 0.248 1.00 0.00 H new ATOM 344 N ASN A 21 8.048 -2.650 -2.969 1.00 0.00 N ATOM 345 CA ASN A 21 9.413 -2.315 -3.453 1.00 0.00 C ATOM 346 C ASN A 21 10.068 -1.341 -2.478 1.00 0.00 C ATOM 347 O ASN A 21 11.276 -1.285 -2.353 1.00 0.00 O ATOM 348 CB ASN A 21 9.202 -1.653 -4.815 1.00 0.00 C ATOM 349 CG ASN A 21 10.504 -1.706 -5.617 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.526 -2.128 -5.112 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.510 -1.292 -6.855 1.00 0.00 N ATOM 0 H ASN A 21 7.283 -2.303 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 21 10.060 -3.189 -3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.407 -2.162 -5.359 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.886 -0.618 -4.683 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.372 -1.323 -7.399 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.652 -0.938 -7.279 1.00 0.00 H new ATOM 358 N GLU A 22 9.273 -0.579 -1.774 1.00 0.00 N ATOM 359 CA GLU A 22 9.838 0.384 -0.794 1.00 0.00 C ATOM 360 C GLU A 22 10.047 -0.303 0.555 1.00 0.00 C ATOM 361 O GLU A 22 11.048 -0.104 1.213 1.00 0.00 O ATOM 362 CB GLU A 22 8.793 1.493 -0.678 1.00 0.00 C ATOM 363 CG GLU A 22 8.793 2.329 -1.961 1.00 0.00 C ATOM 364 CD GLU A 22 9.881 3.400 -1.871 1.00 0.00 C ATOM 365 OE1 GLU A 22 10.369 3.633 -0.777 1.00 0.00 O ATOM 366 OE2 GLU A 22 10.211 3.969 -2.900 1.00 0.00 O ATOM 0 H GLU A 22 8.255 -0.585 -1.838 1.00 0.00 H new ATOM 0 HA GLU A 22 10.807 0.773 -1.106 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.806 1.062 -0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.013 2.126 0.182 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.969 1.688 -2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.819 2.796 -2.103 1.00 0.00 H new ATOM 373 N LEU A 23 9.118 -1.124 0.968 1.00 0.00 N ATOM 374 CA LEU A 23 9.286 -1.833 2.267 1.00 0.00 C ATOM 375 C LEU A 23 10.410 -2.859 2.145 1.00 0.00 C ATOM 376 O LEU A 23 11.033 -3.234 3.118 1.00 0.00 O ATOM 377 CB LEU A 23 7.947 -2.529 2.521 1.00 0.00 C ATOM 378 CG LEU A 23 7.289 -1.937 3.769 1.00 0.00 C ATOM 379 CD1 LEU A 23 6.127 -2.832 4.207 1.00 0.00 C ATOM 380 CD2 LEU A 23 8.319 -1.850 4.899 1.00 0.00 C ATOM 0 H LEU A 23 8.256 -1.333 0.465 1.00 0.00 H new ATOM 0 HA LEU A 23 9.547 -1.158 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.292 -2.405 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.102 -3.600 2.652 1.00 0.00 H new ATOM 0 HG LEU A 23 6.914 -0.939 3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.658 -2.410 5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.392 -2.894 3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.502 -3.830 4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.849 -1.428 5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.695 -2.848 5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.147 -1.212 4.589 1.00 0.00 H new ATOM 392 N GLN A 24 10.681 -3.306 0.949 1.00 0.00 N ATOM 393 CA GLN A 24 11.774 -4.295 0.751 1.00 0.00 C ATOM 394 C GLN A 24 13.118 -3.572 0.632 1.00 0.00 C ATOM 395 O GLN A 24 14.126 -4.031 1.131 1.00 0.00 O ATOM 396 CB GLN A 24 11.430 -5.007 -0.558 1.00 0.00 C ATOM 397 CG GLN A 24 12.408 -6.162 -0.780 1.00 0.00 C ATOM 398 CD GLN A 24 11.736 -7.479 -0.388 1.00 0.00 C ATOM 399 OE1 GLN A 24 10.536 -7.623 -0.507 1.00 0.00 O ATOM 400 NE2 GLN A 24 12.468 -8.456 0.078 1.00 0.00 N ATOM 0 H GLN A 24 10.190 -3.027 0.099 1.00 0.00 H new ATOM 0 HA GLN A 24 11.859 -4.993 1.583 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.408 -5.383 -0.522 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.483 -4.306 -1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.717 -6.196 -1.825 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.309 -6.010 -0.186 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.476 -8.335 0.178 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.032 -9.339 0.342 1.00 0.00 H new ATOM 409 N LYS A 25 13.138 -2.436 -0.016 1.00 0.00 N ATOM 410 CA LYS A 25 14.415 -1.681 -0.152 1.00 0.00 C ATOM 411 C LYS A 25 14.658 -0.846 1.101 1.00 0.00 C ATOM 412 O LYS A 25 15.781 -0.634 1.511 1.00 0.00 O ATOM 413 CB LYS A 25 14.219 -0.786 -1.388 1.00 0.00 C ATOM 414 CG LYS A 25 14.076 0.680 -0.962 1.00 0.00 C ATOM 415 CD LYS A 25 13.704 1.533 -2.175 1.00 0.00 C ATOM 416 CE LYS A 25 13.708 3.013 -1.780 1.00 0.00 C ATOM 417 NZ LYS A 25 13.942 3.754 -3.053 1.00 0.00 N ATOM 0 H LYS A 25 12.327 -2.001 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 25 15.280 -2.334 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.068 -0.895 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.332 -1.101 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.311 0.772 -0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.010 1.036 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.412 1.360 -2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.720 1.247 -2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.761 3.302 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.490 3.224 -1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.958 4.776 -2.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.854 3.464 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.178 3.539 -3.725 1.00 0.00 H new ATOM 431 N ASP A 26 13.615 -0.381 1.719 1.00 0.00 N ATOM 432 CA ASP A 26 13.788 0.427 2.948 1.00 0.00 C ATOM 433 C ASP A 26 12.894 -0.115 4.065 1.00 0.00 C ATOM 434 O ASP A 26 12.090 0.598 4.632 1.00 0.00 O ATOM 435 CB ASP A 26 13.362 1.843 2.557 1.00 0.00 C ATOM 436 CG ASP A 26 13.915 2.843 3.572 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.026 2.637 4.032 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.218 3.798 3.873 1.00 0.00 O ATOM 0 H ASP A 26 12.649 -0.526 1.425 1.00 0.00 H new ATOM 0 HA ASP A 26 14.812 0.400 3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.729 2.082 1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.275 1.910 2.521 1.00 0.00 H new ATOM 443 N GLY A 27 13.024 -1.375 4.382 1.00 0.00 N ATOM 444 CA GLY A 27 12.180 -1.965 5.458 1.00 0.00 C ATOM 445 C GLY A 27 12.173 -1.035 6.670 1.00 0.00 C ATOM 446 O GLY A 27 11.249 -1.032 7.459 1.00 0.00 O ATOM 0 H GLY A 27 13.679 -2.021 3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.163 -2.115 5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.565 -2.945 5.741 1.00 0.00 H new ATOM 450 N ARG A 28 13.197 -0.242 6.824 1.00 0.00 N ATOM 451 CA ARG A 28 13.248 0.689 7.987 1.00 0.00 C ATOM 452 C ARG A 28 12.436 1.951 7.689 1.00 0.00 C ATOM 453 O ARG A 28 12.482 2.918 8.423 1.00 0.00 O ATOM 454 CB ARG A 28 14.729 1.032 8.149 1.00 0.00 C ATOM 455 CG ARG A 28 15.499 -0.218 8.585 1.00 0.00 C ATOM 456 CD ARG A 28 15.827 -1.071 7.357 1.00 0.00 C ATOM 457 NE ARG A 28 17.039 -1.845 7.741 1.00 0.00 N ATOM 458 CZ ARG A 28 18.225 -1.395 7.436 1.00 0.00 C ATOM 459 NH1 ARG A 28 18.571 -1.262 6.185 1.00 0.00 N ATOM 460 NH2 ARG A 28 19.067 -1.078 8.381 1.00 0.00 N ATOM 0 H ARG A 28 14.000 -0.198 6.196 1.00 0.00 H new ATOM 0 HA ARG A 28 12.828 0.247 8.891 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.131 1.410 7.209 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.851 1.823 8.888 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.417 0.068 9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.905 -0.795 9.294 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.999 -1.733 7.103 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.016 -0.448 6.483 1.00 0.00 H new ATOM 0 HE ARG A 28 16.942 -2.728 8.243 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.914 -1.510 5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.498 -0.910 5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.798 -1.182 9.359 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.994 -0.726 8.141 1.00 0.00 H new ATOM 474 N ILE A 29 11.691 1.949 6.618 1.00 0.00 N ATOM 475 CA ILE A 29 10.878 3.149 6.274 1.00 0.00 C ATOM 476 C ILE A 29 9.673 3.255 7.202 1.00 0.00 C ATOM 477 O ILE A 29 9.213 2.275 7.751 1.00 0.00 O ATOM 478 CB ILE A 29 10.426 2.923 4.832 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.611 4.131 4.359 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.559 1.665 4.758 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.041 3.850 2.969 1.00 0.00 C ATOM 0 H ILE A 29 11.610 1.168 5.966 1.00 0.00 H new ATOM 0 HA ILE A 29 11.444 4.074 6.383 1.00 0.00 H new ATOM 0 HB ILE A 29 11.300 2.799 4.193 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.802 4.335 5.061 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.241 5.020 4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.237 1.505 3.729 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.137 0.805 5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.684 1.788 5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.461 4.710 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.858 3.668 2.271 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.397 2.972 3.011 1.00 0.00 H new ATOM 493 N SER A 30 9.162 4.438 7.384 1.00 0.00 N ATOM 494 CA SER A 30 7.989 4.606 8.281 1.00 0.00 C ATOM 495 C SER A 30 6.717 4.814 7.453 1.00 0.00 C ATOM 496 O SER A 30 6.749 5.398 6.389 1.00 0.00 O ATOM 497 CB SER A 30 8.299 5.851 9.108 1.00 0.00 C ATOM 498 OG SER A 30 8.736 5.460 10.403 1.00 0.00 O ATOM 0 H SER A 30 9.506 5.295 6.951 1.00 0.00 H new ATOM 0 HA SER A 30 7.820 3.731 8.909 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.069 6.445 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.412 6.480 9.186 1.00 0.00 H new ATOM 0 HG SER A 30 8.937 6.258 10.935 1.00 0.00 H new ATOM 504 N ASN A 31 5.596 4.342 7.935 1.00 0.00 N ATOM 505 CA ASN A 31 4.323 4.522 7.174 1.00 0.00 C ATOM 506 C ASN A 31 4.282 5.918 6.557 1.00 0.00 C ATOM 507 O ASN A 31 4.087 6.070 5.371 1.00 0.00 O ATOM 508 CB ASN A 31 3.214 4.356 8.216 1.00 0.00 C ATOM 509 CG ASN A 31 1.926 5.006 7.705 1.00 0.00 C ATOM 510 OD1 ASN A 31 1.132 5.499 8.481 1.00 0.00 O ATOM 511 ND2 ASN A 31 1.687 5.031 6.422 1.00 0.00 N ATOM 0 H ASN A 31 5.507 3.842 8.819 1.00 0.00 H new ATOM 0 HA ASN A 31 4.218 3.809 6.356 1.00 0.00 H new ATOM 0 HB2 ASN A 31 3.045 3.298 8.416 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.515 4.814 9.158 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.833 5.465 6.071 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.354 4.617 5.771 1.00 0.00 H new ATOM 518 N VAL A 32 4.489 6.940 7.343 1.00 0.00 N ATOM 519 CA VAL A 32 4.487 8.314 6.770 1.00 0.00 C ATOM 520 C VAL A 32 5.299 8.313 5.478 1.00 0.00 C ATOM 521 O VAL A 32 4.795 8.618 4.416 1.00 0.00 O ATOM 522 CB VAL A 32 5.152 9.192 7.829 1.00 0.00 C ATOM 523 CG1 VAL A 32 5.601 10.509 7.193 1.00 0.00 C ATOM 524 CG2 VAL A 32 4.152 9.484 8.950 1.00 0.00 C ATOM 0 H VAL A 32 4.658 6.883 8.347 1.00 0.00 H new ATOM 0 HA VAL A 32 3.486 8.674 6.531 1.00 0.00 H new ATOM 0 HB VAL A 32 6.018 8.672 8.239 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.075 11.135 7.949 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.313 10.303 6.394 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.735 11.029 6.783 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.626 10.110 9.706 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.286 10.003 8.539 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.831 8.547 9.405 1.00 0.00 H new ATOM 534 N GLU A 33 6.541 7.917 5.550 1.00 0.00 N ATOM 535 CA GLU A 33 7.359 7.837 4.314 1.00 0.00 C ATOM 536 C GLU A 33 6.771 6.760 3.406 1.00 0.00 C ATOM 537 O GLU A 33 6.842 6.838 2.196 1.00 0.00 O ATOM 538 CB GLU A 33 8.760 7.443 4.783 1.00 0.00 C ATOM 539 CG GLU A 33 9.804 8.067 3.854 1.00 0.00 C ATOM 540 CD GLU A 33 10.331 9.362 4.474 1.00 0.00 C ATOM 541 OE1 GLU A 33 10.000 9.626 5.618 1.00 0.00 O ATOM 542 OE2 GLU A 33 11.056 10.070 3.794 1.00 0.00 O ATOM 0 H GLU A 33 7.020 7.647 6.409 1.00 0.00 H new ATOM 0 HA GLU A 33 7.380 8.772 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.921 7.781 5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.862 6.358 4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.625 7.369 3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.362 8.272 2.879 1.00 0.00 H new ATOM 549 N LEU A 34 6.157 5.765 3.991 1.00 0.00 N ATOM 550 CA LEU A 34 5.524 4.695 3.178 1.00 0.00 C ATOM 551 C LEU A 34 4.257 5.236 2.521 1.00 0.00 C ATOM 552 O LEU A 34 3.724 4.656 1.598 1.00 0.00 O ATOM 553 CB LEU A 34 5.179 3.589 4.176 1.00 0.00 C ATOM 554 CG LEU A 34 5.555 2.229 3.585 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.158 1.121 4.561 1.00 0.00 C ATOM 556 CD2 LEU A 34 4.815 2.027 2.259 1.00 0.00 C ATOM 0 H LEU A 34 6.069 5.651 5.001 1.00 0.00 H new ATOM 0 HA LEU A 34 6.175 4.332 2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.713 3.750 5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.114 3.614 4.408 1.00 0.00 H new ATOM 0 HG LEU A 34 6.631 2.194 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.426 0.152 4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.682 1.263 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.082 1.157 4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.082 1.058 1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.740 2.063 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.096 2.816 1.562 1.00 0.00 H new ATOM 568 N SER A 35 3.765 6.343 3.009 1.00 0.00 N ATOM 569 CA SER A 35 2.529 6.939 2.436 1.00 0.00 C ATOM 570 C SER A 35 2.873 7.891 1.283 1.00 0.00 C ATOM 571 O SER A 35 2.235 7.890 0.252 1.00 0.00 O ATOM 572 CB SER A 35 1.904 7.713 3.587 1.00 0.00 C ATOM 573 OG SER A 35 2.564 8.965 3.727 1.00 0.00 O ATOM 0 H SER A 35 4.172 6.862 3.787 1.00 0.00 H new ATOM 0 HA SER A 35 1.859 6.181 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.841 7.868 3.401 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.985 7.141 4.511 1.00 0.00 H new ATOM 0 HG SER A 35 3.360 8.854 4.288 1.00 0.00 H new ATOM 579 N LYS A 36 3.860 8.727 1.468 1.00 0.00 N ATOM 580 CA LYS A 36 4.224 9.707 0.400 1.00 0.00 C ATOM 581 C LYS A 36 5.123 9.060 -0.661 1.00 0.00 C ATOM 582 O LYS A 36 4.940 9.260 -1.846 1.00 0.00 O ATOM 583 CB LYS A 36 4.979 10.816 1.134 1.00 0.00 C ATOM 584 CG LYS A 36 4.135 11.323 2.305 1.00 0.00 C ATOM 585 CD LYS A 36 5.039 11.582 3.513 1.00 0.00 C ATOM 586 CE LYS A 36 6.067 12.661 3.161 1.00 0.00 C ATOM 587 NZ LYS A 36 5.276 13.753 2.528 1.00 0.00 N ATOM 0 H LYS A 36 4.431 8.775 2.312 1.00 0.00 H new ATOM 0 HA LYS A 36 3.345 10.077 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.935 10.440 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.199 11.635 0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.616 12.239 2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.371 10.589 2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.441 11.900 4.367 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.547 10.662 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.588 13.015 4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.826 12.276 2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.810 14.644 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.095 13.517 1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.371 13.861 3.029 1.00 0.00 H new ATOM 601 N ARG A 37 6.101 8.298 -0.250 1.00 0.00 N ATOM 602 CA ARG A 37 7.012 7.659 -1.245 1.00 0.00 C ATOM 603 C ARG A 37 6.212 6.813 -2.223 1.00 0.00 C ATOM 604 O ARG A 37 6.683 6.452 -3.283 1.00 0.00 O ATOM 605 CB ARG A 37 7.949 6.780 -0.418 1.00 0.00 C ATOM 606 CG ARG A 37 8.848 7.664 0.445 1.00 0.00 C ATOM 607 CD ARG A 37 10.062 6.857 0.910 1.00 0.00 C ATOM 608 NE ARG A 37 11.224 7.767 0.715 1.00 0.00 N ATOM 609 CZ ARG A 37 11.867 7.772 -0.421 1.00 0.00 C ATOM 610 NH1 ARG A 37 11.368 7.155 -1.457 1.00 0.00 N ATOM 611 NH2 ARG A 37 13.008 8.398 -0.523 1.00 0.00 N ATOM 0 H ARG A 37 6.308 8.091 0.727 1.00 0.00 H new ATOM 0 HA ARG A 37 7.559 8.394 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.370 6.106 0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.556 6.158 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.173 8.535 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.293 8.035 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.963 6.561 1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.175 5.942 0.328 1.00 0.00 H new ATOM 0 HE ARG A 37 11.518 8.387 1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.475 6.668 -1.379 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.871 7.159 -2.344 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.397 8.883 0.285 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.510 8.402 -1.411 1.00 0.00 H new ATOM 625 N VAL A 38 5.004 6.501 -1.881 1.00 0.00 N ATOM 626 CA VAL A 38 4.163 5.683 -2.791 1.00 0.00 C ATOM 627 C VAL A 38 3.179 6.579 -3.540 1.00 0.00 C ATOM 628 O VAL A 38 2.685 6.234 -4.595 1.00 0.00 O ATOM 629 CB VAL A 38 3.428 4.712 -1.877 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.428 3.725 -1.274 1.00 0.00 C ATOM 631 CG2 VAL A 38 2.748 5.496 -0.760 1.00 0.00 C ATOM 0 H VAL A 38 4.557 6.777 -1.007 1.00 0.00 H new ATOM 0 HA VAL A 38 4.749 5.160 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 38 2.679 4.163 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.903 3.029 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.919 3.170 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.176 4.271 -0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.219 4.807 -0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.499 6.040 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.038 6.202 -1.191 1.00 0.00 H new ATOM 641 N GLY A 39 2.915 7.740 -3.016 1.00 0.00 N ATOM 642 CA GLY A 39 1.988 8.680 -3.709 1.00 0.00 C ATOM 643 C GLY A 39 0.599 8.641 -3.058 1.00 0.00 C ATOM 644 O GLY A 39 -0.410 8.740 -3.728 1.00 0.00 O ATOM 0 H GLY A 39 3.301 8.082 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.388 9.693 -3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.910 8.413 -4.763 1.00 0.00 H new ATOM 648 N LEU A 40 0.532 8.520 -1.758 1.00 0.00 N ATOM 649 CA LEU A 40 -0.806 8.500 -1.080 1.00 0.00 C ATOM 650 C LEU A 40 -0.687 8.965 0.363 1.00 0.00 C ATOM 651 O LEU A 40 0.395 9.103 0.897 1.00 0.00 O ATOM 652 CB LEU A 40 -1.264 7.040 -1.104 1.00 0.00 C ATOM 653 CG LEU A 40 -0.067 6.120 -0.916 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.456 4.953 -0.002 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.375 5.581 -2.278 1.00 0.00 C ATOM 0 H LEU A 40 1.337 8.435 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.508 9.164 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.995 6.866 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.758 6.820 -2.050 1.00 0.00 H new ATOM 0 HG LEU A 40 0.753 6.675 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.402 4.294 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.772 5.339 0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.275 4.394 -0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.233 4.921 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.445 5.025 -2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.652 6.413 -2.926 1.00 0.00 H new ATOM 667 N SER A 41 -1.795 9.155 1.017 1.00 0.00 N ATOM 668 CA SER A 41 -1.750 9.547 2.442 1.00 0.00 C ATOM 669 C SER A 41 -1.391 8.336 3.271 1.00 0.00 C ATOM 670 O SER A 41 -1.538 7.214 2.827 1.00 0.00 O ATOM 671 CB SER A 41 -3.156 10.024 2.778 1.00 0.00 C ATOM 672 OG SER A 41 -3.174 11.445 2.825 1.00 0.00 O ATOM 0 H SER A 41 -2.730 9.055 0.622 1.00 0.00 H new ATOM 0 HA SER A 41 -1.012 10.323 2.642 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.862 9.665 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.472 9.613 3.737 1.00 0.00 H new ATOM 0 HG SER A 41 -4.079 11.754 3.040 1.00 0.00 H new ATOM 678 N PRO A 42 -0.906 8.591 4.435 1.00 0.00 N ATOM 679 CA PRO A 42 -0.492 7.500 5.312 1.00 0.00 C ATOM 680 C PRO A 42 -1.710 6.781 5.889 1.00 0.00 C ATOM 681 O PRO A 42 -1.775 5.568 5.896 1.00 0.00 O ATOM 682 CB PRO A 42 0.313 8.194 6.397 1.00 0.00 C ATOM 683 CG PRO A 42 -0.200 9.603 6.424 1.00 0.00 C ATOM 684 CD PRO A 42 -0.703 9.911 5.035 1.00 0.00 C ATOM 0 HA PRO A 42 0.085 6.732 4.797 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.176 7.706 7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.380 8.167 6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.000 9.709 7.157 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.590 10.297 6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.630 10.484 5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.019 10.500 4.470 1.00 0.00 H new ATOM 692 N THR A 43 -2.686 7.511 6.351 1.00 0.00 N ATOM 693 CA THR A 43 -3.902 6.848 6.901 1.00 0.00 C ATOM 694 C THR A 43 -4.296 5.673 5.997 1.00 0.00 C ATOM 695 O THR A 43 -4.393 4.548 6.447 1.00 0.00 O ATOM 696 CB THR A 43 -4.984 7.938 6.902 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.006 8.575 8.172 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.355 7.310 6.624 1.00 0.00 C ATOM 0 H THR A 43 -2.696 8.531 6.372 1.00 0.00 H new ATOM 0 HA THR A 43 -3.750 6.442 7.901 1.00 0.00 H new ATOM 0 HB THR A 43 -4.760 8.670 6.126 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.694 9.273 8.176 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.119 8.088 6.626 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.340 6.819 5.651 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.583 6.576 7.397 1.00 0.00 H new ATOM 706 N PRO A 44 -4.487 5.974 4.738 1.00 0.00 N ATOM 707 CA PRO A 44 -4.843 4.931 3.756 1.00 0.00 C ATOM 708 C PRO A 44 -3.612 4.099 3.397 1.00 0.00 C ATOM 709 O PRO A 44 -3.697 2.903 3.214 1.00 0.00 O ATOM 710 CB PRO A 44 -5.329 5.718 2.547 1.00 0.00 C ATOM 711 CG PRO A 44 -4.658 7.057 2.659 1.00 0.00 C ATOM 712 CD PRO A 44 -4.398 7.305 4.129 1.00 0.00 C ATOM 0 HA PRO A 44 -5.591 4.232 4.130 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.060 5.218 1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.414 5.819 2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.725 7.068 2.096 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.291 7.841 2.243 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.417 7.752 4.290 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.134 7.988 4.554 1.00 0.00 H new ATOM 720 N CYS A 45 -2.458 4.715 3.310 1.00 0.00 N ATOM 721 CA CYS A 45 -1.235 3.929 2.989 1.00 0.00 C ATOM 722 C CYS A 45 -1.254 2.647 3.803 1.00 0.00 C ATOM 723 O CYS A 45 -1.084 1.561 3.286 1.00 0.00 O ATOM 724 CB CYS A 45 -0.061 4.811 3.406 1.00 0.00 C ATOM 725 SG CYS A 45 1.491 3.922 3.122 1.00 0.00 S ATOM 0 H CYS A 45 -2.314 5.716 3.446 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.168 3.660 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.070 5.740 2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.151 5.081 4.458 1.00 0.00 H new ATOM 0 HG CYS A 45 2.025 4.326 2.007 1.00 0.00 H new ATOM 731 N LEU A 46 -1.521 2.764 5.072 1.00 0.00 N ATOM 732 CA LEU A 46 -1.622 1.557 5.919 1.00 0.00 C ATOM 733 C LEU A 46 -2.741 0.680 5.384 1.00 0.00 C ATOM 734 O LEU A 46 -2.620 -0.525 5.303 1.00 0.00 O ATOM 735 CB LEU A 46 -1.959 2.085 7.308 1.00 0.00 C ATOM 736 CG LEU A 46 -0.814 2.974 7.789 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.346 4.371 8.111 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.187 2.363 9.044 1.00 0.00 C ATOM 0 H LEU A 46 -1.673 3.649 5.556 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.712 0.958 5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.890 2.651 7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.110 1.257 8.000 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.061 3.048 7.005 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.526 5.002 8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.790 4.807 7.216 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.102 4.301 8.893 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.630 2.997 9.388 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.941 2.287 9.827 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.197 1.370 8.812 1.00 0.00 H new ATOM 750 N GLU A 47 -3.819 1.286 4.965 1.00 0.00 N ATOM 751 CA GLU A 47 -4.929 0.497 4.376 1.00 0.00 C ATOM 752 C GLU A 47 -4.385 -0.325 3.208 1.00 0.00 C ATOM 753 O GLU A 47 -4.695 -1.492 3.052 1.00 0.00 O ATOM 754 CB GLU A 47 -5.941 1.531 3.883 1.00 0.00 C ATOM 755 CG GLU A 47 -7.233 1.405 4.692 1.00 0.00 C ATOM 756 CD GLU A 47 -8.424 1.274 3.741 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.412 0.363 2.929 1.00 0.00 O ATOM 758 OE2 GLU A 47 -9.330 2.085 3.843 1.00 0.00 O ATOM 0 H GLU A 47 -3.975 2.293 5.007 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.384 -0.193 5.086 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.531 2.535 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.146 1.378 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.180 0.535 5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.360 2.278 5.332 1.00 0.00 H new ATOM 765 N ARG A 48 -3.542 0.274 2.405 1.00 0.00 N ATOM 766 CA ARG A 48 -2.937 -0.468 1.266 1.00 0.00 C ATOM 767 C ARG A 48 -1.942 -1.497 1.805 1.00 0.00 C ATOM 768 O ARG A 48 -1.973 -2.658 1.443 1.00 0.00 O ATOM 769 CB ARG A 48 -2.216 0.598 0.435 1.00 0.00 C ATOM 770 CG ARG A 48 -3.150 1.791 0.211 1.00 0.00 C ATOM 771 CD ARG A 48 -3.704 1.747 -1.214 1.00 0.00 C ATOM 772 NE ARG A 48 -5.152 2.056 -1.071 1.00 0.00 N ATOM 773 CZ ARG A 48 -6.003 1.633 -1.966 1.00 0.00 C ATOM 774 NH1 ARG A 48 -5.571 1.162 -3.103 1.00 0.00 N ATOM 775 NH2 ARG A 48 -7.284 1.683 -1.725 1.00 0.00 N ATOM 0 H ARG A 48 -3.248 1.247 2.492 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.675 -1.007 0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.311 0.923 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.907 0.180 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.968 1.766 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.610 2.724 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.206 2.475 -1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.552 0.767 -1.667 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.480 2.599 -0.273 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.569 1.125 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.235 0.831 -3.803 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -7.622 2.053 -0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.948 1.352 -2.425 1.00 0.00 H new ATOM 789 N VAL A 49 -1.081 -1.083 2.695 1.00 0.00 N ATOM 790 CA VAL A 49 -0.107 -2.037 3.289 1.00 0.00 C ATOM 791 C VAL A 49 -0.867 -3.175 3.978 1.00 0.00 C ATOM 792 O VAL A 49 -0.631 -4.338 3.717 1.00 0.00 O ATOM 793 CB VAL A 49 0.687 -1.203 4.308 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.737 -1.928 5.658 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.113 -0.997 3.793 1.00 0.00 C ATOM 0 H VAL A 49 -1.012 -0.124 3.035 1.00 0.00 H new ATOM 0 HA VAL A 49 0.551 -2.494 2.550 1.00 0.00 H new ATOM 0 HB VAL A 49 0.196 -0.239 4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.302 -1.329 6.372 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.277 -2.075 6.030 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.222 -2.896 5.533 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.678 -0.406 4.514 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.595 -1.965 3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.083 -0.473 2.838 1.00 0.00 H new ATOM 805 N ARG A 50 -1.796 -2.843 4.838 1.00 0.00 N ATOM 806 CA ARG A 50 -2.589 -3.904 5.518 1.00 0.00 C ATOM 807 C ARG A 50 -2.956 -4.982 4.510 1.00 0.00 C ATOM 808 O ARG A 50 -2.671 -6.148 4.695 1.00 0.00 O ATOM 809 CB ARG A 50 -3.846 -3.194 6.028 1.00 0.00 C ATOM 810 CG ARG A 50 -3.852 -3.195 7.557 1.00 0.00 C ATOM 811 CD ARG A 50 -3.325 -1.854 8.071 1.00 0.00 C ATOM 812 NE ARG A 50 -4.521 -1.164 8.631 1.00 0.00 N ATOM 813 CZ ARG A 50 -4.415 -0.446 9.716 1.00 0.00 C ATOM 814 NH1 ARG A 50 -3.862 -0.955 10.783 1.00 0.00 N ATOM 815 NH2 ARG A 50 -4.863 0.779 9.735 1.00 0.00 N ATOM 0 H ARG A 50 -2.037 -1.886 5.096 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.043 -4.386 6.329 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.874 -2.170 5.655 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.737 -3.695 5.651 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.863 -3.366 7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.233 -4.009 7.933 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.558 -1.996 8.832 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.873 -1.272 7.268 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.424 -1.253 8.166 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.513 -1.913 10.769 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.779 -0.394 11.631 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.297 1.176 8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.780 1.339 10.583 1.00 0.00 H new ATOM 829 N ARG A 51 -3.557 -4.595 3.424 1.00 0.00 N ATOM 830 CA ARG A 51 -3.909 -5.589 2.376 1.00 0.00 C ATOM 831 C ARG A 51 -2.689 -6.469 2.092 1.00 0.00 C ATOM 832 O ARG A 51 -2.792 -7.673 1.974 1.00 0.00 O ATOM 833 CB ARG A 51 -4.287 -4.751 1.144 1.00 0.00 C ATOM 834 CG ARG A 51 -3.642 -5.347 -0.112 1.00 0.00 C ATOM 835 CD ARG A 51 -4.178 -6.762 -0.342 1.00 0.00 C ATOM 836 NE ARG A 51 -5.417 -6.574 -1.148 1.00 0.00 N ATOM 837 CZ ARG A 51 -6.581 -6.549 -0.559 1.00 0.00 C ATOM 838 NH1 ARG A 51 -6.920 -7.509 0.257 1.00 0.00 N ATOM 839 NH2 ARG A 51 -7.406 -5.565 -0.785 1.00 0.00 N ATOM 0 H ARG A 51 -3.820 -3.632 3.216 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.725 -6.250 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.371 -4.726 1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.957 -3.721 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.859 -4.720 -0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.558 -5.372 0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.452 -7.379 -0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.393 -7.262 0.602 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.355 -6.465 -2.160 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.275 -8.279 0.434 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.830 -7.489 0.717 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.142 -4.814 -1.423 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.316 -5.546 -0.324 1.00 0.00 H new ATOM 853 N LEU A 52 -1.531 -5.872 2.006 1.00 0.00 N ATOM 854 CA LEU A 52 -0.298 -6.669 1.757 1.00 0.00 C ATOM 855 C LEU A 52 0.066 -7.464 3.011 1.00 0.00 C ATOM 856 O LEU A 52 0.741 -8.473 2.948 1.00 0.00 O ATOM 857 CB LEU A 52 0.784 -5.636 1.446 1.00 0.00 C ATOM 858 CG LEU A 52 0.812 -5.362 -0.057 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.756 -4.192 -0.344 1.00 0.00 C ATOM 860 CD2 LEU A 52 1.310 -6.608 -0.794 1.00 0.00 C ATOM 0 H LEU A 52 -1.387 -4.866 2.098 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.421 -7.385 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.587 -4.713 1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.756 -6.001 1.778 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.193 -5.113 -0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.777 -3.996 -1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.404 -3.304 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.760 -4.442 -0.002 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.330 -6.413 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.315 -6.856 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.640 -7.443 -0.590 1.00 0.00 H new ATOM 872 N GLU A 53 -0.381 -7.015 4.151 1.00 0.00 N ATOM 873 CA GLU A 53 -0.072 -7.738 5.417 1.00 0.00 C ATOM 874 C GLU A 53 -0.688 -9.141 5.390 1.00 0.00 C ATOM 875 O GLU A 53 0.004 -10.135 5.484 1.00 0.00 O ATOM 876 CB GLU A 53 -0.723 -6.892 6.511 1.00 0.00 C ATOM 877 CG GLU A 53 -0.017 -7.144 7.845 1.00 0.00 C ATOM 878 CD GLU A 53 -0.248 -8.590 8.283 1.00 0.00 C ATOM 879 OE1 GLU A 53 -1.322 -8.870 8.791 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.652 -9.394 8.106 1.00 0.00 O ATOM 0 H GLU A 53 -0.949 -6.175 4.261 1.00 0.00 H new ATOM 0 HA GLU A 53 0.999 -7.865 5.574 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.664 -5.835 6.251 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.781 -7.141 6.596 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.051 -6.950 7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.396 -6.459 8.603 1.00 0.00 H new ATOM 887 N ARG A 54 -1.984 -9.224 5.261 1.00 0.00 N ATOM 888 CA ARG A 54 -2.649 -10.561 5.230 1.00 0.00 C ATOM 889 C ARG A 54 -1.934 -11.488 4.243 1.00 0.00 C ATOM 890 O ARG A 54 -1.933 -12.693 4.398 1.00 0.00 O ATOM 891 CB ARG A 54 -4.077 -10.282 4.759 1.00 0.00 C ATOM 892 CG ARG A 54 -4.686 -9.164 5.607 1.00 0.00 C ATOM 893 CD ARG A 54 -6.094 -9.568 6.053 1.00 0.00 C ATOM 894 NE ARG A 54 -5.884 -10.650 7.054 1.00 0.00 N ATOM 895 CZ ARG A 54 -6.554 -10.643 8.174 1.00 0.00 C ATOM 896 NH1 ARG A 54 -6.610 -9.556 8.894 1.00 0.00 N ATOM 897 NH2 ARG A 54 -7.168 -11.721 8.574 1.00 0.00 N ATOM 0 H ARG A 54 -2.612 -8.425 5.176 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.627 -11.054 6.202 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.075 -9.995 3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.681 -11.185 4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.059 -8.971 6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.727 -8.239 5.032 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.627 -8.724 6.490 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.690 -9.920 5.210 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.216 -11.397 6.864 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.130 -8.712 8.581 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.134 -9.550 9.769 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.125 -12.571 8.012 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.691 -11.715 9.449 1.00 0.00 H new ATOM 911 N GLN A 55 -1.328 -10.937 3.227 1.00 0.00 N ATOM 912 CA GLN A 55 -0.618 -11.790 2.232 1.00 0.00 C ATOM 913 C GLN A 55 0.699 -12.305 2.818 1.00 0.00 C ATOM 914 O GLN A 55 1.442 -13.019 2.174 1.00 0.00 O ATOM 915 CB GLN A 55 -0.354 -10.872 1.037 1.00 0.00 C ATOM 916 CG GLN A 55 -1.641 -10.129 0.667 1.00 0.00 C ATOM 917 CD GLN A 55 -2.176 -10.666 -0.663 1.00 0.00 C ATOM 918 OE1 GLN A 55 -1.474 -10.676 -1.654 1.00 0.00 O ATOM 919 NE2 GLN A 55 -3.399 -11.119 -0.725 1.00 0.00 N ATOM 0 H GLN A 55 -1.294 -9.934 3.043 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.202 -12.666 1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 55 0.433 -10.158 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.002 -11.457 0.187 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.387 -10.260 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.446 -9.060 0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.989 -11.111 0.107 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.765 -11.481 -1.606 1.00 0.00 H new ATOM 928 N GLY A 56 0.989 -11.952 4.039 1.00 0.00 N ATOM 929 CA GLY A 56 2.254 -12.423 4.674 1.00 0.00 C ATOM 930 C GLY A 56 3.454 -11.793 3.961 1.00 0.00 C ATOM 931 O GLY A 56 4.374 -12.475 3.557 1.00 0.00 O ATOM 0 H GLY A 56 0.405 -11.357 4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.264 -12.154 5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.316 -13.510 4.621 1.00 0.00 H new ATOM 935 N PHE A 57 3.455 -10.496 3.809 1.00 0.00 N ATOM 936 CA PHE A 57 4.600 -9.826 3.127 1.00 0.00 C ATOM 937 C PHE A 57 5.091 -8.638 3.958 1.00 0.00 C ATOM 938 O PHE A 57 5.909 -7.854 3.518 1.00 0.00 O ATOM 939 CB PHE A 57 4.038 -9.352 1.786 1.00 0.00 C ATOM 940 CG PHE A 57 3.629 -10.549 0.960 1.00 0.00 C ATOM 941 CD1 PHE A 57 4.363 -11.740 1.038 1.00 0.00 C ATOM 942 CD2 PHE A 57 2.515 -10.470 0.117 1.00 0.00 C ATOM 943 CE1 PHE A 57 3.984 -12.849 0.272 1.00 0.00 C ATOM 944 CE2 PHE A 57 2.136 -11.579 -0.649 1.00 0.00 C ATOM 945 CZ PHE A 57 2.869 -12.768 -0.571 1.00 0.00 C ATOM 0 H PHE A 57 2.714 -9.872 4.127 1.00 0.00 H new ATOM 0 HA PHE A 57 5.453 -10.493 2.998 1.00 0.00 H new ATOM 0 HB2 PHE A 57 3.180 -8.699 1.949 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.787 -8.767 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.222 -11.803 1.690 1.00 0.00 H new ATOM 0 HD2 PHE A 57 1.947 -9.553 0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.551 -13.766 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.277 -11.516 -1.301 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.575 -13.623 -1.161 1.00 0.00 H new ATOM 955 N ILE A 58 4.605 -8.506 5.161 1.00 0.00 N ATOM 956 CA ILE A 58 5.050 -7.375 6.030 1.00 0.00 C ATOM 957 C ILE A 58 4.996 -7.792 7.501 1.00 0.00 C ATOM 958 O ILE A 58 3.951 -8.118 8.027 1.00 0.00 O ATOM 959 CB ILE A 58 4.060 -6.235 5.760 1.00 0.00 C ATOM 960 CG1 ILE A 58 3.512 -6.344 4.333 1.00 0.00 C ATOM 961 CG2 ILE A 58 4.780 -4.896 5.922 1.00 0.00 C ATOM 962 CD1 ILE A 58 2.667 -5.108 4.017 1.00 0.00 C ATOM 0 H ILE A 58 3.918 -9.132 5.582 1.00 0.00 H new ATOM 0 HA ILE A 58 6.076 -7.075 5.816 1.00 0.00 H new ATOM 0 HB ILE A 58 3.233 -6.302 6.467 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.334 -6.428 3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.909 -7.246 4.231 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.081 -4.082 5.731 1.00 0.00 H new ATOM 0 HG22 ILE A 58 5.167 -4.812 6.937 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.606 -4.839 5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.276 -5.184 3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.837 -5.045 4.721 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.284 -4.214 4.102 1.00 0.00 H new