USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=5 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 30 SER OG : rot 180:sc= -2.35! USER MOD Set 1.2: A 31 ASN : amide:sc= -6.92! C(o=-9.3!,f=-10!) USER MOD Single : A 18 ASN : amide:sc= -3.24! C(o=-3.2!,f=-4.5!) USER MOD Single : A 21 ASN : amide:sc= -1.22! C(o=-1.2!,f=-3.8!) USER MOD Single : A 24 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.052) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -98:sc= 0.354 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.202 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -25:sc= -5.83! USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.395 -3.848 -6.176 1.00 0.00 N ATOM 202 CA ASP A 13 -2.712 -2.392 -6.224 1.00 0.00 C ATOM 203 C ASP A 13 -1.431 -1.585 -6.408 1.00 0.00 C ATOM 204 O ASP A 13 -0.449 -1.794 -5.725 1.00 0.00 O ATOM 205 CB ASP A 13 -3.355 -2.080 -4.872 1.00 0.00 C ATOM 206 CG ASP A 13 -4.306 -0.892 -5.020 1.00 0.00 C ATOM 207 OD1 ASP A 13 -3.819 0.222 -5.122 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.505 -1.116 -5.027 1.00 0.00 O ATOM 0 HA ASP A 13 -3.371 -2.138 -7.054 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.899 -2.951 -4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.585 -1.853 -4.135 1.00 0.00 H new ATOM 213 N ARG A 14 -1.426 -0.673 -7.337 1.00 0.00 N ATOM 214 CA ARG A 14 -0.202 0.135 -7.575 1.00 0.00 C ATOM 215 C ARG A 14 0.395 0.603 -6.245 1.00 0.00 C ATOM 216 O ARG A 14 1.597 0.717 -6.099 1.00 0.00 O ATOM 217 CB ARG A 14 -0.672 1.331 -8.404 1.00 0.00 C ATOM 218 CG ARG A 14 0.543 2.066 -8.974 1.00 0.00 C ATOM 219 CD ARG A 14 1.230 1.186 -10.023 1.00 0.00 C ATOM 220 NE ARG A 14 0.467 1.421 -11.280 1.00 0.00 N ATOM 221 CZ ARG A 14 0.474 2.603 -11.836 1.00 0.00 C ATOM 222 NH1 ARG A 14 1.557 3.331 -11.808 1.00 0.00 N ATOM 223 NH2 ARG A 14 -0.600 3.054 -12.423 1.00 0.00 N ATOM 0 H ARG A 14 -2.217 -0.453 -7.942 1.00 0.00 H new ATOM 0 HA ARG A 14 0.575 -0.435 -8.085 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.319 0.994 -9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.262 2.007 -7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.232 3.009 -9.423 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.242 2.309 -8.174 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.279 1.458 -10.141 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.204 0.135 -9.735 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.061 0.659 -11.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.398 2.977 -11.352 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.562 4.254 -12.242 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.445 2.484 -12.448 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.595 3.977 -12.857 1.00 0.00 H new ATOM 237 N ILE A 15 -0.432 0.875 -5.274 1.00 0.00 N ATOM 238 CA ILE A 15 0.089 1.337 -3.956 1.00 0.00 C ATOM 239 C ILE A 15 0.727 0.171 -3.195 1.00 0.00 C ATOM 240 O ILE A 15 1.534 0.366 -2.310 1.00 0.00 O ATOM 241 CB ILE A 15 -1.133 1.862 -3.207 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.957 2.759 -4.139 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.676 2.673 -1.995 1.00 0.00 C ATOM 244 CD1 ILE A 15 -1.025 3.720 -4.879 1.00 0.00 C ATOM 0 H ILE A 15 -1.447 0.797 -5.336 1.00 0.00 H new ATOM 0 HA ILE A 15 0.859 2.101 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.744 1.023 -2.875 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.509 2.149 -4.854 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.693 3.320 -3.564 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.548 3.049 -1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.089 2.037 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.065 3.512 -2.328 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.611 4.357 -5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.493 4.339 -4.157 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.306 3.149 -5.467 1.00 0.00 H new ATOM 256 N ASP A 16 0.381 -1.037 -3.538 1.00 0.00 N ATOM 257 CA ASP A 16 0.979 -2.206 -2.832 1.00 0.00 C ATOM 258 C ASP A 16 2.318 -2.577 -3.469 1.00 0.00 C ATOM 259 O ASP A 16 3.348 -2.567 -2.822 1.00 0.00 O ATOM 260 CB ASP A 16 -0.035 -3.338 -3.013 1.00 0.00 C ATOM 261 CG ASP A 16 -1.200 -3.141 -2.040 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.562 -2.000 -1.804 1.00 0.00 O ATOM 263 OD2 ASP A 16 -1.708 -4.134 -1.547 1.00 0.00 O ATOM 0 H ASP A 16 -0.287 -1.267 -4.274 1.00 0.00 H new ATOM 0 HA ASP A 16 1.175 -1.999 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.403 -3.351 -4.039 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.443 -4.301 -2.834 1.00 0.00 H new ATOM 268 N ARG A 17 2.318 -2.904 -4.731 1.00 0.00 N ATOM 269 CA ARG A 17 3.596 -3.272 -5.401 1.00 0.00 C ATOM 270 C ARG A 17 4.628 -2.169 -5.202 1.00 0.00 C ATOM 271 O ARG A 17 5.789 -2.428 -4.951 1.00 0.00 O ATOM 272 CB ARG A 17 3.249 -3.427 -6.885 1.00 0.00 C ATOM 273 CG ARG A 17 2.367 -2.259 -7.337 1.00 0.00 C ATOM 274 CD ARG A 17 3.152 -1.370 -8.304 1.00 0.00 C ATOM 275 NE ARG A 17 3.186 -2.133 -9.582 1.00 0.00 N ATOM 276 CZ ARG A 17 3.027 -1.511 -10.717 1.00 0.00 C ATOM 277 NH1 ARG A 17 3.847 -0.555 -11.057 1.00 0.00 N ATOM 278 NH2 ARG A 17 2.047 -1.843 -11.511 1.00 0.00 N ATOM 0 H ARG A 17 1.490 -2.932 -5.326 1.00 0.00 H new ATOM 0 HA ARG A 17 4.025 -4.187 -4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.162 -3.457 -7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.730 -4.371 -7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.467 -2.636 -7.822 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.044 -1.678 -6.473 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.667 -0.403 -8.434 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.158 -1.175 -7.933 1.00 0.00 H new ATOM 0 HE ARG A 17 3.334 -3.142 -9.570 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.612 -0.294 -10.435 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.723 -0.068 -11.945 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.405 -2.589 -11.244 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.923 -1.356 -12.399 1.00 0.00 H new ATOM 292 N ASN A 18 4.214 -0.945 -5.285 1.00 0.00 N ATOM 293 CA ASN A 18 5.167 0.175 -5.071 1.00 0.00 C ATOM 294 C ASN A 18 5.572 0.215 -3.604 1.00 0.00 C ATOM 295 O ASN A 18 6.728 0.394 -3.274 1.00 0.00 O ATOM 296 CB ASN A 18 4.397 1.438 -5.456 1.00 0.00 C ATOM 297 CG ASN A 18 4.458 1.631 -6.973 1.00 0.00 C ATOM 298 OD1 ASN A 18 3.523 1.303 -7.676 1.00 0.00 O ATOM 299 ND2 ASN A 18 5.525 2.156 -7.510 1.00 0.00 N ATOM 0 H ASN A 18 3.255 -0.667 -5.492 1.00 0.00 H new ATOM 0 HA ASN A 18 6.079 0.072 -5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.360 1.358 -5.130 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.823 2.305 -4.951 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.574 2.291 -8.520 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.310 2.431 -6.920 1.00 0.00 H new ATOM 306 N ILE A 19 4.637 0.015 -2.720 1.00 0.00 N ATOM 307 CA ILE A 19 4.981 0.004 -1.278 1.00 0.00 C ATOM 308 C ILE A 19 5.840 -1.221 -0.974 1.00 0.00 C ATOM 309 O ILE A 19 6.729 -1.179 -0.148 1.00 0.00 O ATOM 310 CB ILE A 19 3.643 -0.074 -0.543 1.00 0.00 C ATOM 311 CG1 ILE A 19 3.013 1.320 -0.485 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.868 -0.584 0.880 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.628 1.228 0.158 1.00 0.00 C ATOM 0 H ILE A 19 3.652 -0.141 -2.935 1.00 0.00 H new ATOM 0 HA ILE A 19 5.548 0.884 -0.974 1.00 0.00 H new ATOM 0 HB ILE A 19 2.979 -0.756 -1.074 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.648 1.994 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.932 1.736 -1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.913 -0.639 1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.319 -1.576 0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.533 0.098 1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.179 2.221 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.995 0.568 -0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.722 0.830 1.168 1.00 0.00 H new ATOM 325 N LEU A 20 5.600 -2.311 -1.657 1.00 0.00 N ATOM 326 CA LEU A 20 6.427 -3.522 -1.424 1.00 0.00 C ATOM 327 C LEU A 20 7.843 -3.266 -1.935 1.00 0.00 C ATOM 328 O LEU A 20 8.815 -3.683 -1.337 1.00 0.00 O ATOM 329 CB LEU A 20 5.748 -4.630 -2.230 1.00 0.00 C ATOM 330 CG LEU A 20 4.655 -5.280 -1.379 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.937 -6.352 -2.202 1.00 0.00 C ATOM 332 CD2 LEU A 20 5.286 -5.925 -0.143 1.00 0.00 C ATOM 0 H LEU A 20 4.869 -2.410 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 20 6.503 -3.790 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.317 -4.219 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.482 -5.377 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 20 3.938 -4.520 -1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.158 -6.815 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.487 -5.894 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.654 -7.112 -2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.507 -6.388 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.003 -6.685 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.798 -5.162 0.444 1.00 0.00 H new ATOM 344 N ASN A 21 7.968 -2.546 -3.022 1.00 0.00 N ATOM 345 CA ASN A 21 9.324 -2.225 -3.543 1.00 0.00 C ATOM 346 C ASN A 21 10.039 -1.315 -2.548 1.00 0.00 C ATOM 347 O ASN A 21 11.224 -1.443 -2.307 1.00 0.00 O ATOM 348 CB ASN A 21 9.080 -1.494 -4.866 1.00 0.00 C ATOM 349 CG ASN A 21 10.387 -0.860 -5.347 1.00 0.00 C ATOM 350 OD1 ASN A 21 10.937 -0.001 -4.688 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.908 -1.250 -6.478 1.00 0.00 N ATOM 0 H ASN A 21 7.191 -2.170 -3.566 1.00 0.00 H new ATOM 0 HA ASN A 21 9.945 -3.109 -3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.704 -2.191 -5.615 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.318 -0.726 -4.734 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.778 -0.833 -6.809 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.445 -1.972 -7.031 1.00 0.00 H new ATOM 358 N GLU A 22 9.314 -0.410 -1.943 1.00 0.00 N ATOM 359 CA GLU A 22 9.934 0.493 -0.936 1.00 0.00 C ATOM 360 C GLU A 22 10.317 -0.307 0.306 1.00 0.00 C ATOM 361 O GLU A 22 11.359 -0.097 0.895 1.00 0.00 O ATOM 362 CB GLU A 22 8.851 1.518 -0.601 1.00 0.00 C ATOM 363 CG GLU A 22 8.554 2.368 -1.837 1.00 0.00 C ATOM 364 CD GLU A 22 7.460 3.384 -1.506 1.00 0.00 C ATOM 365 OE1 GLU A 22 6.828 3.229 -0.474 1.00 0.00 O ATOM 366 OE2 GLU A 22 7.273 4.299 -2.290 1.00 0.00 O ATOM 0 H GLU A 22 8.318 -0.259 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 22 10.841 0.971 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.945 1.011 -0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.179 2.154 0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.457 2.884 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.236 1.731 -2.662 1.00 0.00 H new ATOM 373 N LEU A 23 9.491 -1.236 0.699 1.00 0.00 N ATOM 374 CA LEU A 23 9.820 -2.061 1.890 1.00 0.00 C ATOM 375 C LEU A 23 11.071 -2.892 1.608 1.00 0.00 C ATOM 376 O LEU A 23 11.796 -3.269 2.508 1.00 0.00 O ATOM 377 CB LEU A 23 8.604 -2.963 2.094 1.00 0.00 C ATOM 378 CG LEU A 23 7.461 -2.143 2.692 1.00 0.00 C ATOM 379 CD1 LEU A 23 6.233 -3.037 2.879 1.00 0.00 C ATOM 380 CD2 LEU A 23 7.893 -1.577 4.046 1.00 0.00 C ATOM 0 H LEU A 23 8.604 -1.458 0.247 1.00 0.00 H new ATOM 0 HA LEU A 23 10.026 -1.460 2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.296 -3.398 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.858 -3.791 2.756 1.00 0.00 H new ATOM 0 HG LEU A 23 7.212 -1.323 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.418 -2.452 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.925 -3.438 1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.480 -3.859 3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.078 -0.992 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.143 -2.396 4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.766 -0.938 3.912 1.00 0.00 H new ATOM 392 N GLN A 24 11.341 -3.163 0.359 1.00 0.00 N ATOM 393 CA GLN A 24 12.556 -3.949 0.010 1.00 0.00 C ATOM 394 C GLN A 24 13.797 -3.063 0.130 1.00 0.00 C ATOM 395 O GLN A 24 14.836 -3.491 0.594 1.00 0.00 O ATOM 396 CB GLN A 24 12.348 -4.384 -1.440 1.00 0.00 C ATOM 397 CG GLN A 24 13.600 -5.107 -1.939 1.00 0.00 C ATOM 398 CD GLN A 24 13.720 -6.460 -1.236 1.00 0.00 C ATOM 399 OE1 GLN A 24 14.738 -6.761 -0.645 1.00 0.00 O ATOM 400 NE2 GLN A 24 12.716 -7.293 -1.273 1.00 0.00 N ATOM 0 H GLN A 24 10.770 -2.873 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 24 12.702 -4.804 0.671 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.482 -5.042 -1.513 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.143 -3.515 -2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.545 -5.249 -3.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.485 -4.503 -1.742 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.861 -7.040 -1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.786 -8.197 -0.806 1.00 0.00 H new ATOM 409 N LYS A 25 13.695 -1.824 -0.274 1.00 0.00 N ATOM 410 CA LYS A 25 14.864 -0.908 -0.170 1.00 0.00 C ATOM 411 C LYS A 25 14.928 -0.310 1.232 1.00 0.00 C ATOM 412 O LYS A 25 15.977 0.081 1.705 1.00 0.00 O ATOM 413 CB LYS A 25 14.614 0.179 -1.230 1.00 0.00 C ATOM 414 CG LYS A 25 14.575 1.563 -0.570 1.00 0.00 C ATOM 415 CD LYS A 25 14.358 2.634 -1.640 1.00 0.00 C ATOM 416 CE LYS A 25 13.529 3.779 -1.055 1.00 0.00 C ATOM 417 NZ LYS A 25 13.546 4.839 -2.102 1.00 0.00 N ATOM 0 H LYS A 25 12.852 -1.409 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 25 15.814 -1.415 -0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.400 0.150 -1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.672 -0.014 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.773 1.603 0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.508 1.750 -0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.318 3.010 -1.994 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.847 2.204 -2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.511 3.457 -0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.958 4.140 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.997 5.659 -1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.527 5.130 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.125 4.469 -2.978 1.00 0.00 H new ATOM 431 N ASP A 26 13.818 -0.248 1.906 1.00 0.00 N ATOM 432 CA ASP A 26 13.822 0.310 3.280 1.00 0.00 C ATOM 433 C ASP A 26 13.022 -0.599 4.218 1.00 0.00 C ATOM 434 O ASP A 26 11.828 -0.446 4.378 1.00 0.00 O ATOM 435 CB ASP A 26 13.152 1.678 3.157 1.00 0.00 C ATOM 436 CG ASP A 26 14.212 2.776 3.259 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.241 2.524 3.863 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.975 3.851 2.731 1.00 0.00 O ATOM 0 H ASP A 26 12.909 -0.560 1.564 1.00 0.00 H new ATOM 0 HA ASP A 26 14.828 0.388 3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.626 1.753 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.408 1.802 3.943 1.00 0.00 H new ATOM 443 N GLY A 27 13.672 -1.548 4.836 1.00 0.00 N ATOM 444 CA GLY A 27 12.948 -2.472 5.757 1.00 0.00 C ATOM 445 C GLY A 27 12.763 -1.801 7.121 1.00 0.00 C ATOM 446 O GLY A 27 12.357 -2.428 8.079 1.00 0.00 O ATOM 0 H GLY A 27 14.672 -1.724 4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.978 -2.735 5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.508 -3.400 5.871 1.00 0.00 H new ATOM 450 N ARG A 28 13.056 -0.533 7.216 1.00 0.00 N ATOM 451 CA ARG A 28 12.891 0.175 8.520 1.00 0.00 C ATOM 452 C ARG A 28 11.955 1.374 8.358 1.00 0.00 C ATOM 453 O ARG A 28 12.172 2.425 8.927 1.00 0.00 O ATOM 454 CB ARG A 28 14.299 0.644 8.906 1.00 0.00 C ATOM 455 CG ARG A 28 15.072 1.053 7.648 1.00 0.00 C ATOM 456 CD ARG A 28 14.357 2.222 6.966 1.00 0.00 C ATOM 457 NE ARG A 28 15.436 2.977 6.270 1.00 0.00 N ATOM 458 CZ ARG A 28 15.580 4.257 6.485 1.00 0.00 C ATOM 459 NH1 ARG A 28 14.548 4.983 6.817 1.00 0.00 N ATOM 460 NH2 ARG A 28 16.756 4.810 6.368 1.00 0.00 N ATOM 0 H ARG A 28 13.402 0.044 6.449 1.00 0.00 H new ATOM 0 HA ARG A 28 12.454 -0.470 9.282 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.236 1.486 9.595 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.829 -0.154 9.426 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.090 1.339 7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.145 0.208 6.963 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.605 1.868 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.842 2.849 7.694 1.00 0.00 H new ATOM 0 HE ARG A 28 16.062 2.494 5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.629 4.551 6.909 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.661 5.983 6.985 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.563 4.243 6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.868 5.810 6.536 1.00 0.00 H new ATOM 474 N ILE A 29 10.914 1.226 7.585 1.00 0.00 N ATOM 475 CA ILE A 29 9.966 2.358 7.390 1.00 0.00 C ATOM 476 C ILE A 29 8.579 1.984 7.904 1.00 0.00 C ATOM 477 O ILE A 29 8.118 0.873 7.730 1.00 0.00 O ATOM 478 CB ILE A 29 9.936 2.597 5.880 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.165 3.885 5.583 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.248 1.419 5.188 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.038 4.065 4.070 1.00 0.00 C ATOM 0 H ILE A 29 10.680 0.371 7.081 1.00 0.00 H new ATOM 0 HA ILE A 29 10.273 3.250 7.936 1.00 0.00 H new ATOM 0 HB ILE A 29 10.956 2.690 5.507 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.176 3.843 6.039 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.682 4.740 6.020 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.227 1.591 4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.798 0.502 5.399 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.228 1.324 5.560 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.489 4.982 3.858 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.032 4.126 3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.503 3.215 3.646 1.00 0.00 H new ATOM 493 N SER A 30 7.914 2.902 8.546 1.00 0.00 N ATOM 494 CA SER A 30 6.560 2.600 9.083 1.00 0.00 C ATOM 495 C SER A 30 5.491 2.859 8.012 1.00 0.00 C ATOM 496 O SER A 30 5.372 2.123 7.053 1.00 0.00 O ATOM 497 CB SER A 30 6.387 3.553 10.264 1.00 0.00 C ATOM 498 OG SER A 30 5.011 3.626 10.613 1.00 0.00 O ATOM 0 H SER A 30 8.250 3.849 8.722 1.00 0.00 H new ATOM 0 HA SER A 30 6.455 1.557 9.382 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.972 3.205 11.115 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.761 4.543 10.004 1.00 0.00 H new ATOM 0 HG SER A 30 4.898 4.236 11.371 1.00 0.00 H new ATOM 504 N ASN A 31 4.716 3.902 8.165 1.00 0.00 N ATOM 505 CA ASN A 31 3.663 4.202 7.150 1.00 0.00 C ATOM 506 C ASN A 31 3.772 5.652 6.688 1.00 0.00 C ATOM 507 O ASN A 31 3.729 5.935 5.512 1.00 0.00 O ATOM 508 CB ASN A 31 2.335 3.962 7.870 1.00 0.00 C ATOM 509 CG ASN A 31 2.376 4.619 9.251 1.00 0.00 C ATOM 510 OD1 ASN A 31 2.756 3.997 10.222 1.00 0.00 O ATOM 511 ND2 ASN A 31 1.995 5.860 9.380 1.00 0.00 N ATOM 0 H ASN A 31 4.767 4.556 8.946 1.00 0.00 H new ATOM 0 HA ASN A 31 3.759 3.580 6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.513 4.373 7.285 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.152 2.892 7.970 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.016 6.307 10.296 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.676 6.383 8.564 1.00 0.00 H new ATOM 518 N VAL A 32 3.927 6.576 7.595 1.00 0.00 N ATOM 519 CA VAL A 32 4.055 7.998 7.172 1.00 0.00 C ATOM 520 C VAL A 32 5.040 8.087 6.009 1.00 0.00 C ATOM 521 O VAL A 32 4.686 8.468 4.910 1.00 0.00 O ATOM 522 CB VAL A 32 4.595 8.737 8.396 1.00 0.00 C ATOM 523 CG1 VAL A 32 4.808 10.211 8.048 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.590 8.625 9.544 1.00 0.00 C ATOM 0 H VAL A 32 3.970 6.411 8.601 1.00 0.00 H new ATOM 0 HA VAL A 32 3.110 8.426 6.837 1.00 0.00 H new ATOM 0 HB VAL A 32 5.544 8.294 8.699 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.193 10.739 8.920 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.524 10.292 7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.859 10.654 7.745 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.975 9.152 10.417 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.641 9.068 9.242 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.437 7.575 9.792 1.00 0.00 H new ATOM 534 N GLU A 33 6.264 7.693 6.226 1.00 0.00 N ATOM 535 CA GLU A 33 7.252 7.708 5.115 1.00 0.00 C ATOM 536 C GLU A 33 6.803 6.722 4.039 1.00 0.00 C ATOM 537 O GLU A 33 7.075 6.890 2.867 1.00 0.00 O ATOM 538 CB GLU A 33 8.569 7.256 5.748 1.00 0.00 C ATOM 539 CG GLU A 33 9.732 7.621 4.823 1.00 0.00 C ATOM 540 CD GLU A 33 10.367 8.930 5.296 1.00 0.00 C ATOM 541 OE1 GLU A 33 11.201 8.874 6.186 1.00 0.00 O ATOM 542 OE2 GLU A 33 10.012 9.966 4.760 1.00 0.00 O ATOM 0 H GLU A 33 6.621 7.362 7.123 1.00 0.00 H new ATOM 0 HA GLU A 33 7.352 8.687 4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.700 7.732 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.551 6.180 5.920 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.475 6.823 4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.376 7.726 3.798 1.00 0.00 H new ATOM 549 N LEU A 34 6.087 5.701 4.435 1.00 0.00 N ATOM 550 CA LEU A 34 5.582 4.707 3.449 1.00 0.00 C ATOM 551 C LEU A 34 4.410 5.302 2.672 1.00 0.00 C ATOM 552 O LEU A 34 4.001 4.789 1.652 1.00 0.00 O ATOM 553 CB LEU A 34 5.117 3.517 4.287 1.00 0.00 C ATOM 554 CG LEU A 34 5.494 2.218 3.576 1.00 0.00 C ATOM 555 CD1 LEU A 34 4.795 1.041 4.259 1.00 0.00 C ATOM 556 CD2 LEU A 34 5.053 2.293 2.112 1.00 0.00 C ATOM 0 H LEU A 34 5.831 5.515 5.405 1.00 0.00 H new ATOM 0 HA LEU A 34 6.341 4.418 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.578 3.551 5.274 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.038 3.563 4.437 1.00 0.00 H new ATOM 0 HG LEU A 34 6.574 2.077 3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.064 0.114 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.107 0.988 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.715 1.181 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.321 1.367 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.973 2.434 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.550 3.132 1.625 1.00 0.00 H new ATOM 568 N SER A 35 3.858 6.373 3.165 1.00 0.00 N ATOM 569 CA SER A 35 2.701 7.007 2.479 1.00 0.00 C ATOM 570 C SER A 35 3.183 7.991 1.406 1.00 0.00 C ATOM 571 O SER A 35 2.663 8.032 0.310 1.00 0.00 O ATOM 572 CB SER A 35 1.959 7.751 3.580 1.00 0.00 C ATOM 573 OG SER A 35 2.644 8.961 3.879 1.00 0.00 O ATOM 0 H SER A 35 4.161 6.840 4.020 1.00 0.00 H new ATOM 0 HA SER A 35 2.072 6.274 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.938 7.967 3.264 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.891 7.129 4.472 1.00 0.00 H new ATOM 0 HG SER A 35 3.212 8.829 4.667 1.00 0.00 H new ATOM 579 N LYS A 36 4.163 8.794 1.722 1.00 0.00 N ATOM 580 CA LYS A 36 4.663 9.791 0.728 1.00 0.00 C ATOM 581 C LYS A 36 5.647 9.140 -0.252 1.00 0.00 C ATOM 582 O LYS A 36 5.872 9.637 -1.337 1.00 0.00 O ATOM 583 CB LYS A 36 5.375 10.853 1.565 1.00 0.00 C ATOM 584 CG LYS A 36 4.342 11.669 2.346 1.00 0.00 C ATOM 585 CD LYS A 36 5.023 12.350 3.534 1.00 0.00 C ATOM 586 CE LYS A 36 4.181 12.140 4.795 1.00 0.00 C ATOM 587 NZ LYS A 36 4.473 13.323 5.652 1.00 0.00 N ATOM 0 H LYS A 36 4.639 8.804 2.624 1.00 0.00 H new ATOM 0 HA LYS A 36 3.854 10.206 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.075 10.379 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.958 11.509 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.887 12.417 1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.539 11.020 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.022 11.939 3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.142 13.415 3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.119 12.078 4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.449 11.211 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.932 13.252 6.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.490 13.352 5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.202 14.192 5.149 1.00 0.00 H new ATOM 601 N ARG A 37 6.243 8.041 0.121 1.00 0.00 N ATOM 602 CA ARG A 37 7.218 7.378 -0.796 1.00 0.00 C ATOM 603 C ARG A 37 6.493 6.756 -1.979 1.00 0.00 C ATOM 604 O ARG A 37 7.077 6.490 -3.011 1.00 0.00 O ATOM 605 CB ARG A 37 7.885 6.297 0.051 1.00 0.00 C ATOM 606 CG ARG A 37 9.129 6.876 0.719 1.00 0.00 C ATOM 607 CD ARG A 37 9.966 5.742 1.316 1.00 0.00 C ATOM 608 NE ARG A 37 10.988 6.423 2.159 1.00 0.00 N ATOM 609 CZ ARG A 37 11.861 7.220 1.608 1.00 0.00 C ATOM 610 NH1 ARG A 37 12.116 7.126 0.332 1.00 0.00 N ATOM 611 NH2 ARG A 37 12.483 8.108 2.333 1.00 0.00 N ATOM 0 H ARG A 37 6.099 7.574 1.016 1.00 0.00 H new ATOM 0 HA ARG A 37 7.943 8.082 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.190 5.930 0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.156 5.445 -0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.719 7.433 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.841 7.579 1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.350 5.067 1.910 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.434 5.143 0.535 1.00 0.00 H new ATOM 0 HE ARG A 37 11.005 6.266 3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.633 6.429 -0.235 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.799 7.749 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.287 8.179 3.331 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.166 8.731 1.902 1.00 0.00 H new ATOM 625 N VAL A 38 5.228 6.541 -1.846 1.00 0.00 N ATOM 626 CA VAL A 38 4.449 5.949 -2.974 1.00 0.00 C ATOM 627 C VAL A 38 3.508 6.998 -3.562 1.00 0.00 C ATOM 628 O VAL A 38 2.920 6.805 -4.608 1.00 0.00 O ATOM 629 CB VAL A 38 3.662 4.782 -2.368 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.514 3.513 -2.417 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.302 5.095 -0.914 1.00 0.00 C ATOM 0 H VAL A 38 4.688 6.747 -1.006 1.00 0.00 H new ATOM 0 HA VAL A 38 5.093 5.608 -3.785 1.00 0.00 H new ATOM 0 HB VAL A 38 2.747 4.633 -2.941 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.955 2.682 -1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.765 3.283 -3.452 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.430 3.668 -1.847 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.743 4.261 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.215 5.250 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.692 5.997 -0.876 1.00 0.00 H new ATOM 641 N GLY A 39 3.388 8.120 -2.913 1.00 0.00 N ATOM 642 CA GLY A 39 2.517 9.204 -3.445 1.00 0.00 C ATOM 643 C GLY A 39 1.094 9.071 -2.887 1.00 0.00 C ATOM 644 O GLY A 39 0.123 9.283 -3.587 1.00 0.00 O ATOM 0 H GLY A 39 3.857 8.335 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.930 10.176 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.493 9.158 -4.534 1.00 0.00 H new ATOM 648 N LEU A 40 0.958 8.744 -1.629 1.00 0.00 N ATOM 649 CA LEU A 40 -0.412 8.629 -1.033 1.00 0.00 C ATOM 650 C LEU A 40 -0.377 8.957 0.450 1.00 0.00 C ATOM 651 O LEU A 40 0.646 8.857 1.098 1.00 0.00 O ATOM 652 CB LEU A 40 -0.828 7.168 -1.218 1.00 0.00 C ATOM 653 CG LEU A 40 0.360 6.259 -0.936 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.034 5.203 0.104 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.782 5.564 -2.228 1.00 0.00 C ATOM 0 H LEU A 40 1.729 8.552 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.107 9.320 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.651 6.926 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.188 7.008 -2.234 1.00 0.00 H new ATOM 0 HG LEU A 40 1.188 6.854 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.818 4.554 0.304 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.338 5.697 1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.862 4.607 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.633 4.912 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.049 4.970 -2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.064 6.313 -2.969 1.00 0.00 H new ATOM 667 N SER A 41 -1.498 9.302 1.007 1.00 0.00 N ATOM 668 CA SER A 41 -1.539 9.582 2.463 1.00 0.00 C ATOM 669 C SER A 41 -1.279 8.299 3.214 1.00 0.00 C ATOM 670 O SER A 41 -1.477 7.221 2.690 1.00 0.00 O ATOM 671 CB SER A 41 -2.949 10.086 2.744 1.00 0.00 C ATOM 672 OG SER A 41 -3.709 10.071 1.542 1.00 0.00 O ATOM 0 H SER A 41 -2.387 9.402 0.518 1.00 0.00 H new ATOM 0 HA SER A 41 -0.791 10.312 2.772 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.427 9.459 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.911 11.097 3.149 1.00 0.00 H new ATOM 0 HG SER A 41 -4.616 10.394 1.724 1.00 0.00 H new ATOM 678 N PRO A 42 -0.820 8.446 4.406 1.00 0.00 N ATOM 679 CA PRO A 42 -0.498 7.275 5.220 1.00 0.00 C ATOM 680 C PRO A 42 -1.773 6.575 5.676 1.00 0.00 C ATOM 681 O PRO A 42 -1.918 5.380 5.521 1.00 0.00 O ATOM 682 CB PRO A 42 0.273 7.853 6.395 1.00 0.00 C ATOM 683 CG PRO A 42 -0.185 9.276 6.496 1.00 0.00 C ATOM 684 CD PRO A 42 -0.566 9.707 5.103 1.00 0.00 C ATOM 0 HA PRO A 42 0.076 6.521 4.681 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.063 7.305 7.313 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.349 7.795 6.228 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.034 9.362 7.174 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.607 9.910 6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.449 10.346 5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.234 10.274 4.626 1.00 0.00 H new ATOM 692 N THR A 43 -2.710 7.307 6.222 1.00 0.00 N ATOM 693 CA THR A 43 -3.983 6.668 6.670 1.00 0.00 C ATOM 694 C THR A 43 -4.366 5.546 5.697 1.00 0.00 C ATOM 695 O THR A 43 -4.527 4.409 6.094 1.00 0.00 O ATOM 696 CB THR A 43 -5.024 7.797 6.651 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.100 8.385 7.943 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.396 7.236 6.266 1.00 0.00 C ATOM 0 H THR A 43 -2.649 8.313 6.376 1.00 0.00 H new ATOM 0 HA THR A 43 -3.905 6.217 7.659 1.00 0.00 H new ATOM 0 HB THR A 43 -4.727 8.548 5.919 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.762 9.107 7.935 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.129 8.043 6.255 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.339 6.783 5.276 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.698 6.482 6.993 1.00 0.00 H new ATOM 706 N PRO A 44 -4.465 5.903 4.442 1.00 0.00 N ATOM 707 CA PRO A 44 -4.789 4.910 3.400 1.00 0.00 C ATOM 708 C PRO A 44 -3.562 4.052 3.096 1.00 0.00 C ATOM 709 O PRO A 44 -3.658 2.850 2.955 1.00 0.00 O ATOM 710 CB PRO A 44 -5.164 5.757 2.193 1.00 0.00 C ATOM 711 CG PRO A 44 -4.457 7.064 2.401 1.00 0.00 C ATOM 712 CD PRO A 44 -4.298 7.251 3.894 1.00 0.00 C ATOM 0 HA PRO A 44 -5.585 4.225 3.693 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.849 5.282 1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.243 5.898 2.129 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.485 7.059 1.908 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.029 7.885 1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.320 7.664 4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.045 7.938 4.292 1.00 0.00 H new ATOM 720 N CYS A 45 -2.396 4.655 3.014 1.00 0.00 N ATOM 721 CA CYS A 45 -1.170 3.848 2.751 1.00 0.00 C ATOM 722 C CYS A 45 -1.260 2.559 3.540 1.00 0.00 C ATOM 723 O CYS A 45 -1.175 1.474 2.999 1.00 0.00 O ATOM 724 CB CYS A 45 -0.008 4.702 3.255 1.00 0.00 C ATOM 725 SG CYS A 45 1.558 3.938 2.763 1.00 0.00 S ATOM 0 H CYS A 45 -2.246 5.659 3.117 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.046 3.593 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.078 5.710 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.055 4.795 4.340 1.00 0.00 H new ATOM 0 HG CYS A 45 1.384 2.660 2.596 1.00 0.00 H new ATOM 731 N LEU A 46 -1.500 2.667 4.813 1.00 0.00 N ATOM 732 CA LEU A 46 -1.675 1.456 5.632 1.00 0.00 C ATOM 733 C LEU A 46 -2.776 0.611 5.012 1.00 0.00 C ATOM 734 O LEU A 46 -2.606 -0.560 4.755 1.00 0.00 O ATOM 735 CB LEU A 46 -2.092 1.976 7.004 1.00 0.00 C ATOM 736 CG LEU A 46 -0.989 2.886 7.545 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.539 4.298 7.749 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.480 2.338 8.879 1.00 0.00 C ATOM 0 H LEU A 46 -1.582 3.549 5.318 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.780 0.837 5.698 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.031 2.525 6.930 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.263 1.144 7.687 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.167 2.919 6.829 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.750 4.944 8.135 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.896 4.690 6.797 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.364 4.268 8.461 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.306 2.988 9.263 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.302 2.301 9.594 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.081 1.334 8.732 1.00 0.00 H new ATOM 750 N GLU A 47 -3.890 1.219 4.710 1.00 0.00 N ATOM 751 CA GLU A 47 -4.982 0.468 4.046 1.00 0.00 C ATOM 752 C GLU A 47 -4.395 -0.371 2.911 1.00 0.00 C ATOM 753 O GLU A 47 -4.701 -1.538 2.757 1.00 0.00 O ATOM 754 CB GLU A 47 -5.920 1.537 3.491 1.00 0.00 C ATOM 755 CG GLU A 47 -7.311 1.365 4.098 1.00 0.00 C ATOM 756 CD GLU A 47 -8.360 1.392 2.986 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.335 0.502 2.152 1.00 0.00 O ATOM 758 OE2 GLU A 47 -9.171 2.304 2.985 1.00 0.00 O ATOM 0 H GLU A 47 -4.087 2.202 4.896 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.503 -0.209 4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.532 2.530 3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.974 1.459 2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.368 0.423 4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.507 2.161 4.816 1.00 0.00 H new ATOM 765 N ARG A 48 -3.528 0.219 2.129 1.00 0.00 N ATOM 766 CA ARG A 48 -2.889 -0.533 1.014 1.00 0.00 C ATOM 767 C ARG A 48 -1.929 -1.581 1.583 1.00 0.00 C ATOM 768 O ARG A 48 -1.996 -2.754 1.255 1.00 0.00 O ATOM 769 CB ARG A 48 -2.117 0.526 0.214 1.00 0.00 C ATOM 770 CG ARG A 48 -3.024 1.731 -0.055 1.00 0.00 C ATOM 771 CD ARG A 48 -3.592 1.637 -1.470 1.00 0.00 C ATOM 772 NE ARG A 48 -5.071 1.623 -1.290 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.846 1.280 -2.282 1.00 0.00 C ATOM 774 NH1 ARG A 48 -6.268 2.185 -3.123 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.200 0.033 -2.433 1.00 0.00 N ATOM 0 H ARG A 48 -3.236 1.192 2.217 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.614 -1.061 0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.232 0.841 0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.770 0.102 -0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.835 1.758 0.673 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.460 2.657 0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.276 2.484 -2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.247 0.735 -1.975 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.478 1.882 -0.391 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.992 3.160 -3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.874 1.917 -3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.871 -0.674 -1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -6.806 -0.235 -3.209 1.00 0.00 H new ATOM 789 N VAL A 49 -1.044 -1.167 2.446 1.00 0.00 N ATOM 790 CA VAL A 49 -0.082 -2.127 3.049 1.00 0.00 C ATOM 791 C VAL A 49 -0.822 -3.160 3.901 1.00 0.00 C ATOM 792 O VAL A 49 -0.739 -4.347 3.658 1.00 0.00 O ATOM 793 CB VAL A 49 0.833 -1.267 3.921 1.00 0.00 C ATOM 794 CG1 VAL A 49 1.434 -2.123 5.037 1.00 0.00 C ATOM 795 CG2 VAL A 49 1.956 -0.696 3.061 1.00 0.00 C ATOM 0 H VAL A 49 -0.946 -0.201 2.760 1.00 0.00 H new ATOM 0 HA VAL A 49 0.474 -2.684 2.295 1.00 0.00 H new ATOM 0 HB VAL A 49 0.256 -0.454 4.361 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.086 -1.507 5.657 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.633 -2.535 5.651 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.012 -2.937 4.600 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.611 -0.082 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.530 -1.513 2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.530 -0.085 2.265 1.00 0.00 H new ATOM 805 N ARG A 50 -1.542 -2.722 4.902 1.00 0.00 N ATOM 806 CA ARG A 50 -2.278 -3.692 5.761 1.00 0.00 C ATOM 807 C ARG A 50 -2.886 -4.782 4.893 1.00 0.00 C ATOM 808 O ARG A 50 -2.761 -5.957 5.174 1.00 0.00 O ATOM 809 CB ARG A 50 -3.367 -2.877 6.454 1.00 0.00 C ATOM 810 CG ARG A 50 -2.944 -2.599 7.898 1.00 0.00 C ATOM 811 CD ARG A 50 -2.620 -1.115 8.059 1.00 0.00 C ATOM 812 NE ARG A 50 -3.943 -0.432 8.094 1.00 0.00 N ATOM 813 CZ ARG A 50 -4.709 -0.545 9.144 1.00 0.00 C ATOM 814 NH1 ARG A 50 -4.329 -0.044 10.287 1.00 0.00 N ATOM 815 NH2 ARG A 50 -5.856 -1.161 9.050 1.00 0.00 N ATOM 0 H ARG A 50 -1.651 -1.741 5.159 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.629 -4.182 6.487 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.530 -1.939 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.311 -3.421 6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.743 -2.884 8.583 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.073 -3.202 8.155 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.057 -0.931 8.974 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.011 -0.752 7.231 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.250 0.125 7.296 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.432 0.437 10.360 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.929 -0.133 11.107 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.152 -1.553 8.156 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.456 -1.250 9.870 1.00 0.00 H new ATOM 829 N ARG A 51 -3.505 -4.407 3.813 1.00 0.00 N ATOM 830 CA ARG A 51 -4.072 -5.432 2.901 1.00 0.00 C ATOM 831 C ARG A 51 -2.988 -6.449 2.569 1.00 0.00 C ATOM 832 O ARG A 51 -3.190 -7.644 2.653 1.00 0.00 O ATOM 833 CB ARG A 51 -4.496 -4.668 1.647 1.00 0.00 C ATOM 834 CG ARG A 51 -4.678 -5.652 0.488 1.00 0.00 C ATOM 835 CD ARG A 51 -3.337 -5.859 -0.224 1.00 0.00 C ATOM 836 NE ARG A 51 -3.642 -5.686 -1.670 1.00 0.00 N ATOM 837 CZ ARG A 51 -4.190 -4.580 -2.092 1.00 0.00 C ATOM 838 NH1 ARG A 51 -4.077 -3.487 -1.386 1.00 0.00 N ATOM 839 NH2 ARG A 51 -4.851 -4.565 -3.217 1.00 0.00 N ATOM 0 H ARG A 51 -3.643 -3.439 3.523 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.913 -5.970 3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.426 -4.131 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.744 -3.922 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.054 -6.604 0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.419 -5.270 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.595 -5.135 0.113 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.931 -6.850 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.423 -6.432 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.561 -3.499 -0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.505 -2.621 -1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.940 -5.419 -3.768 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.279 -3.699 -3.546 1.00 0.00 H new ATOM 853 N LEU A 52 -1.817 -5.978 2.226 1.00 0.00 N ATOM 854 CA LEU A 52 -0.700 -6.913 1.930 1.00 0.00 C ATOM 855 C LEU A 52 -0.356 -7.719 3.186 1.00 0.00 C ATOM 856 O LEU A 52 0.125 -8.832 3.115 1.00 0.00 O ATOM 857 CB LEU A 52 0.474 -6.016 1.534 1.00 0.00 C ATOM 858 CG LEU A 52 0.276 -5.517 0.103 1.00 0.00 C ATOM 859 CD1 LEU A 52 0.994 -4.178 -0.072 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.855 -6.539 -0.877 1.00 0.00 C ATOM 0 H LEU A 52 -1.590 -4.987 2.139 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.949 -7.626 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.546 -5.171 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.410 -6.569 1.611 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.788 -5.387 -0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.854 -3.821 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.582 -3.450 0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.058 -4.308 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.714 -6.184 -1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.919 -6.668 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.344 -7.494 -0.751 1.00 0.00 H new ATOM 872 N GLU A 53 -0.607 -7.156 4.339 1.00 0.00 N ATOM 873 CA GLU A 53 -0.305 -7.875 5.610 1.00 0.00 C ATOM 874 C GLU A 53 -1.214 -9.098 5.758 1.00 0.00 C ATOM 875 O GLU A 53 -0.753 -10.212 5.905 1.00 0.00 O ATOM 876 CB GLU A 53 -0.602 -6.856 6.711 1.00 0.00 C ATOM 877 CG GLU A 53 0.613 -6.721 7.628 1.00 0.00 C ATOM 878 CD GLU A 53 0.165 -6.829 9.086 1.00 0.00 C ATOM 879 OE1 GLU A 53 -0.694 -6.056 9.479 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.685 -7.684 9.783 1.00 0.00 O ATOM 0 H GLU A 53 -1.010 -6.226 4.454 1.00 0.00 H new ATOM 0 HA GLU A 53 0.722 -8.238 5.647 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.846 -5.890 6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.472 -7.172 7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.341 -7.500 7.401 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.106 -5.764 7.458 1.00 0.00 H new ATOM 887 N ARG A 54 -2.503 -8.897 5.726 1.00 0.00 N ATOM 888 CA ARG A 54 -3.443 -10.046 5.870 1.00 0.00 C ATOM 889 C ARG A 54 -2.999 -11.212 4.982 1.00 0.00 C ATOM 890 O ARG A 54 -3.317 -12.355 5.239 1.00 0.00 O ATOM 891 CB ARG A 54 -4.797 -9.509 5.403 1.00 0.00 C ATOM 892 CG ARG A 54 -5.256 -8.393 6.343 1.00 0.00 C ATOM 893 CD ARG A 54 -6.153 -7.416 5.575 1.00 0.00 C ATOM 894 NE ARG A 54 -7.273 -8.247 5.056 1.00 0.00 N ATOM 895 CZ ARG A 54 -7.955 -7.850 4.015 1.00 0.00 C ATOM 896 NH1 ARG A 54 -8.763 -6.831 4.116 1.00 0.00 N ATOM 897 NH2 ARG A 54 -7.828 -8.471 2.876 1.00 0.00 N ATOM 0 H ARG A 54 -2.947 -7.986 5.606 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.479 -10.421 6.893 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.718 -9.131 4.384 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.533 -10.313 5.389 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.800 -8.815 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.392 -7.867 6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.519 -6.622 6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.608 -6.936 4.762 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.508 -9.128 5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.862 -6.345 5.007 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.296 -6.520 3.304 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.196 -9.268 2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.361 -8.160 2.064 1.00 0.00 H new ATOM 911 N GLN A 55 -2.268 -10.931 3.938 1.00 0.00 N ATOM 912 CA GLN A 55 -1.809 -12.026 3.034 1.00 0.00 C ATOM 913 C GLN A 55 -0.396 -12.474 3.417 1.00 0.00 C ATOM 914 O GLN A 55 0.196 -13.314 2.770 1.00 0.00 O ATOM 915 CB GLN A 55 -1.816 -11.413 1.635 1.00 0.00 C ATOM 916 CG GLN A 55 -3.228 -10.929 1.296 1.00 0.00 C ATOM 917 CD GLN A 55 -3.837 -11.841 0.228 1.00 0.00 C ATOM 918 OE1 GLN A 55 -3.816 -13.048 0.359 1.00 0.00 O ATOM 919 NE2 GLN A 55 -4.381 -11.310 -0.833 1.00 0.00 N ATOM 0 H GLN A 55 -1.969 -9.993 3.672 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.448 -12.907 3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.114 -10.581 1.588 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.487 -12.150 0.902 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.850 -10.933 2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.195 -9.901 0.936 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.399 -10.296 -0.944 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.788 -11.909 -1.551 1.00 0.00 H new ATOM 928 N GLY A 56 0.143 -11.926 4.469 1.00 0.00 N ATOM 929 CA GLY A 56 1.512 -12.325 4.900 1.00 0.00 C ATOM 930 C GLY A 56 2.554 -11.685 3.980 1.00 0.00 C ATOM 931 O GLY A 56 3.499 -12.322 3.561 1.00 0.00 O ATOM 0 H GLY A 56 -0.306 -11.218 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.684 -12.014 5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.609 -13.410 4.874 1.00 0.00 H new ATOM 935 N PHE A 57 2.397 -10.426 3.668 1.00 0.00 N ATOM 936 CA PHE A 57 3.389 -9.749 2.782 1.00 0.00 C ATOM 937 C PHE A 57 4.090 -8.622 3.540 1.00 0.00 C ATOM 938 O PHE A 57 4.926 -7.923 3.000 1.00 0.00 O ATOM 939 CB PHE A 57 2.569 -9.179 1.623 1.00 0.00 C ATOM 940 CG PHE A 57 1.836 -10.295 0.916 1.00 0.00 C ATOM 941 CD1 PHE A 57 2.322 -11.607 0.981 1.00 0.00 C ATOM 942 CD2 PHE A 57 0.672 -10.015 0.192 1.00 0.00 C ATOM 943 CE1 PHE A 57 1.642 -12.637 0.322 1.00 0.00 C ATOM 944 CE2 PHE A 57 -0.008 -11.046 -0.467 1.00 0.00 C ATOM 945 CZ PHE A 57 0.477 -12.357 -0.402 1.00 0.00 C ATOM 0 H PHE A 57 1.627 -9.838 3.987 1.00 0.00 H new ATOM 0 HA PHE A 57 4.163 -10.434 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.857 -8.444 1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.224 -8.661 0.922 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.221 -11.823 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.298 -9.003 0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.016 -13.649 0.372 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.907 -10.830 -1.025 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.047 -13.153 -0.910 1.00 0.00 H new ATOM 955 N ILE A 58 3.755 -8.437 4.784 1.00 0.00 N ATOM 956 CA ILE A 58 4.400 -7.352 5.576 1.00 0.00 C ATOM 957 C ILE A 58 4.716 -7.842 6.989 1.00 0.00 C ATOM 958 O ILE A 58 4.348 -7.224 7.967 1.00 0.00 O ATOM 959 CB ILE A 58 3.375 -6.219 5.614 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.653 -6.128 4.267 1.00 0.00 C ATOM 961 CG2 ILE A 58 4.094 -4.900 5.885 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.649 -5.701 3.186 1.00 0.00 C ATOM 0 H ILE A 58 3.062 -8.990 5.289 1.00 0.00 H new ATOM 0 HA ILE A 58 5.344 -7.029 5.136 1.00 0.00 H new ATOM 0 HB ILE A 58 2.649 -6.416 6.402 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.213 -7.092 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.835 -5.410 4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.367 -4.088 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.611 -4.957 6.843 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.818 -4.711 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.138 -5.635 2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.068 -4.728 3.441 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.452 -6.436 3.120 1.00 0.00 H new