USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 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 Single : A 18 ASN :FLIP amide:sc= -0.244 F(o=-1.2,f=-0.24) USER MOD Single : A 21 ASN : amide:sc= -0.436 K(o=-0.44,f=-3.5!) USER MOD Single : A 24 GLN : amide:sc= -0.675 K(o=-0.67,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= 1.23 (180deg=0.822) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -2.57! C(o=-3.3!,f=-2.6!) USER MOD Single : A 35 SER OG : rot -87:sc= -0.295 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 45 CYS SG : rot 94:sc= -6.56! USER MOD Single : A 55 GLN :FLIP amide:sc= -2.07 F(o=-3,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.947 -3.814 -6.001 1.00 0.00 N ATOM 202 CA ASP A 13 -3.130 -2.342 -5.870 1.00 0.00 C ATOM 203 C ASP A 13 -1.812 -1.624 -6.141 1.00 0.00 C ATOM 204 O ASP A 13 -0.788 -1.947 -5.572 1.00 0.00 O ATOM 205 CB ASP A 13 -3.571 -2.124 -4.424 1.00 0.00 C ATOM 206 CG ASP A 13 -5.096 -2.017 -4.366 1.00 0.00 C ATOM 207 OD1 ASP A 13 -5.748 -3.028 -4.567 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.585 -0.927 -4.121 1.00 0.00 O ATOM 0 HA ASP A 13 -3.858 -1.951 -6.580 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.230 -2.950 -3.800 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.117 -1.216 -4.027 1.00 0.00 H new ATOM 213 N ARG A 14 -1.825 -0.659 -7.014 1.00 0.00 N ATOM 214 CA ARG A 14 -0.571 0.070 -7.331 1.00 0.00 C ATOM 215 C ARG A 14 0.156 0.461 -6.045 1.00 0.00 C ATOM 216 O ARG A 14 1.352 0.291 -5.917 1.00 0.00 O ATOM 217 CB ARG A 14 -1.022 1.319 -8.087 1.00 0.00 C ATOM 218 CG ARG A 14 -0.610 1.201 -9.551 1.00 0.00 C ATOM 219 CD ARG A 14 -1.558 0.241 -10.271 1.00 0.00 C ATOM 220 NE ARG A 14 -1.983 0.970 -11.498 1.00 0.00 N ATOM 221 CZ ARG A 14 -2.757 0.384 -12.371 1.00 0.00 C ATOM 222 NH1 ARG A 14 -2.999 -0.896 -12.273 1.00 0.00 N ATOM 223 NH2 ARG A 14 -3.290 1.076 -13.340 1.00 0.00 N ATOM 0 H ARG A 14 -2.651 -0.344 -7.522 1.00 0.00 H new ATOM 0 HA ARG A 14 0.121 -0.537 -7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.103 1.434 -8.010 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.575 2.208 -7.642 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.636 2.181 -10.028 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.416 0.839 -9.623 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.058 -0.695 -10.521 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.414 -0.012 -9.645 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.669 1.928 -11.656 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.583 -1.437 -11.515 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.604 -1.354 -12.955 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.102 2.076 -13.416 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.895 0.617 -14.022 1.00 0.00 H new ATOM 237 N ILE A 15 -0.559 0.990 -5.095 1.00 0.00 N ATOM 238 CA ILE A 15 0.086 1.403 -3.816 1.00 0.00 C ATOM 239 C ILE A 15 0.616 0.184 -3.061 1.00 0.00 C ATOM 240 O ILE A 15 1.429 0.304 -2.170 1.00 0.00 O ATOM 241 CB ILE A 15 -1.023 2.084 -3.018 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.701 3.146 -3.888 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.423 2.750 -1.779 1.00 0.00 C ATOM 244 CD1 ILE A 15 -0.634 4.022 -4.549 1.00 0.00 C ATOM 0 H ILE A 15 -1.564 1.155 -5.147 1.00 0.00 H new ATOM 0 HA ILE A 15 0.938 2.062 -3.982 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.759 1.340 -2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.317 2.668 -4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.365 3.760 -3.280 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.214 3.237 -1.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.060 1.995 -1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.313 3.493 -2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.117 4.778 -5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.036 4.511 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.012 3.402 -5.171 1.00 0.00 H new ATOM 256 N ASP A 16 0.165 -0.987 -3.405 1.00 0.00 N ATOM 257 CA ASP A 16 0.650 -2.203 -2.695 1.00 0.00 C ATOM 258 C ASP A 16 1.969 -2.684 -3.300 1.00 0.00 C ATOM 259 O ASP A 16 2.991 -2.710 -2.643 1.00 0.00 O ATOM 260 CB ASP A 16 -0.447 -3.247 -2.902 1.00 0.00 C ATOM 261 CG ASP A 16 -1.678 -2.862 -2.079 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.731 -1.731 -1.625 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.545 -3.703 -1.919 1.00 0.00 O ATOM 0 H ASP A 16 -0.517 -1.156 -4.145 1.00 0.00 H new ATOM 0 HA ASP A 16 0.839 -2.013 -1.638 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.708 -3.312 -3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.089 -4.232 -2.601 1.00 0.00 H new ATOM 268 N ARG A 17 1.959 -3.067 -4.547 1.00 0.00 N ATOM 269 CA ARG A 17 3.219 -3.550 -5.184 1.00 0.00 C ATOM 270 C ARG A 17 4.325 -2.523 -4.995 1.00 0.00 C ATOM 271 O ARG A 17 5.437 -2.850 -4.631 1.00 0.00 O ATOM 272 CB ARG A 17 2.883 -3.714 -6.665 1.00 0.00 C ATOM 273 CG ARG A 17 2.357 -2.391 -7.224 1.00 0.00 C ATOM 274 CD ARG A 17 1.773 -2.625 -8.616 1.00 0.00 C ATOM 275 NE ARG A 17 2.808 -2.112 -9.555 1.00 0.00 N ATOM 276 CZ ARG A 17 3.993 -2.658 -9.582 1.00 0.00 C ATOM 277 NH1 ARG A 17 4.118 -3.931 -9.847 1.00 0.00 N ATOM 278 NH2 ARG A 17 5.052 -1.934 -9.344 1.00 0.00 N ATOM 0 H ARG A 17 1.137 -3.067 -5.151 1.00 0.00 H new ATOM 0 HA ARG A 17 3.572 -4.483 -4.746 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.770 -4.026 -7.217 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.136 -4.497 -6.794 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.594 -1.981 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.163 -1.659 -7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.572 -3.683 -8.788 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.828 -2.097 -8.742 1.00 0.00 H new ATOM 0 HE ARG A 17 2.591 -1.334 -10.177 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.290 -4.497 -10.033 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.044 -4.359 -9.868 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.954 -0.940 -9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.978 -2.362 -9.365 1.00 0.00 H new ATOM 292 N ASN A 18 4.026 -1.284 -5.217 1.00 0.00 N ATOM 293 CA ASN A 18 5.052 -0.232 -5.024 1.00 0.00 C ATOM 294 C ASN A 18 5.439 -0.171 -3.553 1.00 0.00 C ATOM 295 O ASN A 18 6.601 -0.083 -3.209 1.00 0.00 O ATOM 296 CB ASN A 18 4.379 1.067 -5.464 1.00 0.00 C ATOM 297 CG ASN A 18 5.433 2.024 -6.022 1.00 0.00 C ATOM 298 OD1 ASN A 18 6.671 1.915 -5.625 1.00 0.00 O flip ATOM 299 ND2 ASN A 18 5.128 2.878 -6.830 1.00 0.00 N flip ATOM 0 H ASN A 18 3.113 -0.950 -5.525 1.00 0.00 H new ATOM 0 HA ASN A 18 5.963 -0.419 -5.592 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.624 0.859 -6.222 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.865 1.527 -4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.160 2.964 -7.141 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.840 3.509 -7.198 1.00 0.00 H new ATOM 306 N ILE A 19 4.475 -0.253 -2.676 1.00 0.00 N ATOM 307 CA ILE A 19 4.797 -0.234 -1.228 1.00 0.00 C ATOM 308 C ILE A 19 5.735 -1.398 -0.902 1.00 0.00 C ATOM 309 O ILE A 19 6.615 -1.285 -0.073 1.00 0.00 O ATOM 310 CB ILE A 19 3.450 -0.394 -0.512 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.889 0.990 -0.174 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.641 -1.193 0.782 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.614 0.834 0.658 1.00 0.00 C ATOM 0 H ILE A 19 3.484 -0.332 -2.902 1.00 0.00 H new ATOM 0 HA ILE A 19 5.300 0.682 -0.919 1.00 0.00 H new ATOM 0 HB ILE A 19 2.756 -0.925 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.629 1.569 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.673 1.540 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.681 -1.304 1.286 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.042 -2.178 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.336 -0.666 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.214 1.819 0.899 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.874 0.271 0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.844 0.300 1.580 1.00 0.00 H new ATOM 325 N LEU A 20 5.565 -2.516 -1.565 1.00 0.00 N ATOM 326 CA LEU A 20 6.465 -3.671 -1.301 1.00 0.00 C ATOM 327 C LEU A 20 7.877 -3.335 -1.766 1.00 0.00 C ATOM 328 O LEU A 20 8.843 -3.557 -1.063 1.00 0.00 O ATOM 329 CB LEU A 20 5.887 -4.824 -2.120 1.00 0.00 C ATOM 330 CG LEU A 20 4.549 -5.250 -1.518 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.976 -6.420 -2.322 1.00 0.00 C ATOM 332 CD2 LEU A 20 4.760 -5.684 -0.067 1.00 0.00 C ATOM 0 H LEU A 20 4.846 -2.674 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 20 6.524 -3.923 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.751 -4.516 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.581 -5.665 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 20 3.853 -4.412 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.021 -6.724 -1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.827 -6.112 -3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.672 -7.259 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.806 -5.988 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.456 -6.522 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.168 -4.851 0.506 1.00 0.00 H new ATOM 344 N ASN A 21 8.007 -2.771 -2.936 1.00 0.00 N ATOM 345 CA ASN A 21 9.357 -2.391 -3.422 1.00 0.00 C ATOM 346 C ASN A 21 9.934 -1.309 -2.511 1.00 0.00 C ATOM 347 O ASN A 21 11.134 -1.179 -2.360 1.00 0.00 O ATOM 348 CB ASN A 21 9.133 -1.843 -4.833 1.00 0.00 C ATOM 349 CG ASN A 21 9.791 -2.774 -5.851 1.00 0.00 C ATOM 350 OD1 ASN A 21 10.299 -3.820 -5.497 1.00 0.00 O ATOM 351 ND2 ASN A 21 9.806 -2.436 -7.111 1.00 0.00 N ATOM 0 H ASN A 21 7.238 -2.559 -3.572 1.00 0.00 H new ATOM 0 HA ASN A 21 10.057 -3.227 -3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.066 -1.760 -5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.553 -0.841 -4.916 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.244 -3.049 -7.798 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.380 -1.558 -7.409 1.00 0.00 H new ATOM 358 N GLU A 22 9.080 -0.540 -1.889 1.00 0.00 N ATOM 359 CA GLU A 22 9.566 0.527 -0.973 1.00 0.00 C ATOM 360 C GLU A 22 9.813 -0.049 0.423 1.00 0.00 C ATOM 361 O GLU A 22 10.816 0.230 1.049 1.00 0.00 O ATOM 362 CB GLU A 22 8.438 1.562 -0.936 1.00 0.00 C ATOM 363 CG GLU A 22 8.322 2.248 -2.302 1.00 0.00 C ATOM 364 CD GLU A 22 9.716 2.614 -2.813 1.00 0.00 C ATOM 365 OE1 GLU A 22 10.191 3.683 -2.465 1.00 0.00 O ATOM 366 OE2 GLU A 22 10.286 1.820 -3.543 1.00 0.00 O ATOM 0 H GLU A 22 8.066 -0.607 -1.977 1.00 0.00 H new ATOM 0 HA GLU A 22 10.507 0.963 -1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.495 1.078 -0.680 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.636 2.303 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.826 1.586 -3.012 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.707 3.144 -2.219 1.00 0.00 H new ATOM 373 N LEU A 23 8.915 -0.865 0.914 1.00 0.00 N ATOM 374 CA LEU A 23 9.123 -1.462 2.264 1.00 0.00 C ATOM 375 C LEU A 23 10.332 -2.394 2.230 1.00 0.00 C ATOM 376 O LEU A 23 10.928 -2.695 3.244 1.00 0.00 O ATOM 377 CB LEU A 23 7.844 -2.245 2.563 1.00 0.00 C ATOM 378 CG LEU A 23 7.308 -1.834 3.937 1.00 0.00 C ATOM 379 CD1 LEU A 23 6.226 -2.822 4.383 1.00 0.00 C ATOM 380 CD2 LEU A 23 8.452 -1.839 4.955 1.00 0.00 C ATOM 0 H LEU A 23 8.054 -1.141 0.442 1.00 0.00 H new ATOM 0 HA LEU A 23 9.315 -0.709 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.096 -2.049 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.047 -3.316 2.545 1.00 0.00 H new ATOM 0 HG LEU A 23 6.881 -0.833 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.846 -2.528 5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.410 -2.819 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.651 -3.824 4.445 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.070 -1.546 5.933 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.879 -2.840 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.222 -1.134 4.641 1.00 0.00 H new ATOM 392 N GLN A 24 10.708 -2.838 1.061 1.00 0.00 N ATOM 393 CA GLN A 24 11.890 -3.733 0.948 1.00 0.00 C ATOM 394 C GLN A 24 13.164 -2.894 0.858 1.00 0.00 C ATOM 395 O GLN A 24 14.168 -3.203 1.468 1.00 0.00 O ATOM 396 CB GLN A 24 11.668 -4.517 -0.346 1.00 0.00 C ATOM 397 CG GLN A 24 12.973 -5.198 -0.766 1.00 0.00 C ATOM 398 CD GLN A 24 13.237 -6.400 0.141 1.00 0.00 C ATOM 399 OE1 GLN A 24 13.285 -6.267 1.348 1.00 0.00 O ATOM 400 NE2 GLN A 24 13.413 -7.577 -0.393 1.00 0.00 N ATOM 0 H GLN A 24 10.245 -2.618 0.179 1.00 0.00 H new ATOM 0 HA GLN A 24 12.000 -4.394 1.807 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.887 -5.264 -0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.326 -3.847 -1.135 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.909 -5.521 -1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.801 -4.492 -0.702 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.373 -7.689 -1.406 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.591 -8.386 0.203 1.00 0.00 H new ATOM 409 N LYS A 25 13.125 -1.823 0.111 1.00 0.00 N ATOM 410 CA LYS A 25 14.329 -0.955 -0.005 1.00 0.00 C ATOM 411 C LYS A 25 14.709 -0.418 1.367 1.00 0.00 C ATOM 412 O LYS A 25 15.865 -0.183 1.655 1.00 0.00 O ATOM 413 CB LYS A 25 13.909 0.183 -0.949 1.00 0.00 C ATOM 414 CG LYS A 25 13.631 1.460 -0.146 1.00 0.00 C ATOM 415 CD LYS A 25 12.883 2.470 -1.022 1.00 0.00 C ATOM 416 CE LYS A 25 13.531 2.527 -2.408 1.00 0.00 C ATOM 417 NZ LYS A 25 12.941 3.732 -3.055 1.00 0.00 N ATOM 0 H LYS A 25 12.312 -1.513 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 25 15.199 -1.489 -0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.696 0.368 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.018 -0.107 -1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.039 1.223 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.569 1.892 0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.835 2.184 -1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.906 3.456 -0.558 1.00 0.00 H new ATOM 0 HE2 LYS A 25 14.615 2.609 -2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.317 1.625 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.994 3.632 -4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.946 3.829 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.470 4.578 -2.762 1.00 0.00 H new ATOM 431 N ASP A 26 13.748 -0.227 2.218 1.00 0.00 N ATOM 432 CA ASP A 26 14.058 0.286 3.571 1.00 0.00 C ATOM 433 C ASP A 26 13.025 -0.220 4.584 1.00 0.00 C ATOM 434 O ASP A 26 12.201 0.528 5.072 1.00 0.00 O ATOM 435 CB ASP A 26 13.983 1.808 3.440 1.00 0.00 C ATOM 436 CG ASP A 26 12.629 2.201 2.848 1.00 0.00 C ATOM 437 OD1 ASP A 26 11.720 1.391 2.910 1.00 0.00 O ATOM 438 OD2 ASP A 26 12.525 3.306 2.341 1.00 0.00 O ATOM 0 H ASP A 26 12.761 -0.404 2.034 1.00 0.00 H new ATOM 0 HA ASP A 26 15.033 -0.047 3.926 1.00 0.00 H new ATOM 0 HB2 ASP A 26 14.115 2.275 4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.790 2.169 2.802 1.00 0.00 H new ATOM 443 N GLY A 27 13.062 -1.486 4.904 1.00 0.00 N ATOM 444 CA GLY A 27 12.081 -2.038 5.884 1.00 0.00 C ATOM 445 C GLY A 27 12.005 -1.119 7.105 1.00 0.00 C ATOM 446 O GLY A 27 11.024 -1.100 7.821 1.00 0.00 O ATOM 0 H GLY A 27 13.728 -2.161 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.098 -2.126 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.381 -3.041 6.189 1.00 0.00 H new ATOM 450 N ARG A 28 13.034 -0.355 7.347 1.00 0.00 N ATOM 451 CA ARG A 28 13.025 0.566 8.522 1.00 0.00 C ATOM 452 C ARG A 28 12.207 1.823 8.208 1.00 0.00 C ATOM 453 O ARG A 28 12.210 2.779 8.958 1.00 0.00 O ATOM 454 CB ARG A 28 14.495 0.928 8.749 1.00 0.00 C ATOM 455 CG ARG A 28 15.023 1.715 7.546 1.00 0.00 C ATOM 456 CD ARG A 28 15.768 0.769 6.600 1.00 0.00 C ATOM 457 NE ARG A 28 17.106 1.394 6.403 1.00 0.00 N ATOM 458 CZ ARG A 28 18.007 0.793 5.672 1.00 0.00 C ATOM 459 NH1 ARG A 28 17.925 -0.492 5.460 1.00 0.00 N ATOM 460 NH2 ARG A 28 18.992 1.477 5.155 1.00 0.00 N ATOM 0 H ARG A 28 13.883 -0.328 6.782 1.00 0.00 H new ATOM 0 HA ARG A 28 12.574 0.107 9.402 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.598 1.521 9.658 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.085 0.023 8.891 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.197 2.194 7.021 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.690 2.509 7.882 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.858 -0.229 7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.240 0.661 5.653 1.00 0.00 H new ATOM 0 HE ARG A 28 17.319 2.291 6.839 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.157 -1.028 5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.629 -0.961 4.889 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.058 2.481 5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.695 1.007 4.584 1.00 0.00 H new ATOM 474 N ILE A 29 11.512 1.830 7.104 1.00 0.00 N ATOM 475 CA ILE A 29 10.698 3.027 6.741 1.00 0.00 C ATOM 476 C ILE A 29 9.417 3.074 7.573 1.00 0.00 C ATOM 477 O ILE A 29 8.919 2.062 8.024 1.00 0.00 O ATOM 478 CB ILE A 29 10.370 2.841 5.260 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.711 4.111 4.720 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.413 1.660 5.091 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.269 3.879 3.276 1.00 0.00 C ATOM 0 H ILE A 29 11.472 1.059 6.437 1.00 0.00 H new ATOM 0 HA ILE A 29 11.228 3.960 6.931 1.00 0.00 H new ATOM 0 HB ILE A 29 11.289 2.645 4.708 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.853 4.379 5.336 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.410 4.946 4.768 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.180 1.529 4.034 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.882 0.754 5.474 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.494 1.855 5.644 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.799 4.783 2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.137 3.632 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.555 3.056 3.242 1.00 0.00 H new ATOM 493 N SER A 30 8.883 4.246 7.784 1.00 0.00 N ATOM 494 CA SER A 30 7.639 4.361 8.588 1.00 0.00 C ATOM 495 C SER A 30 6.439 4.623 7.676 1.00 0.00 C ATOM 496 O SER A 30 6.579 5.139 6.586 1.00 0.00 O ATOM 497 CB SER A 30 7.876 5.551 9.516 1.00 0.00 C ATOM 498 OG SER A 30 9.212 5.512 10.002 1.00 0.00 O ATOM 0 H SER A 30 9.257 5.128 7.433 1.00 0.00 H new ATOM 0 HA SER A 30 7.421 3.448 9.142 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.699 6.484 8.981 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.173 5.522 10.349 1.00 0.00 H new ATOM 0 HG SER A 30 9.366 6.276 10.596 1.00 0.00 H new ATOM 504 N ASN A 31 5.260 4.276 8.113 1.00 0.00 N ATOM 505 CA ASN A 31 4.055 4.511 7.267 1.00 0.00 C ATOM 506 C ASN A 31 4.086 5.925 6.689 1.00 0.00 C ATOM 507 O ASN A 31 3.892 6.122 5.509 1.00 0.00 O ATOM 508 CB ASN A 31 2.865 4.334 8.213 1.00 0.00 C ATOM 509 CG ASN A 31 2.938 5.376 9.332 1.00 0.00 C ATOM 510 OD1 ASN A 31 2.262 6.486 9.220 1.00 0.00 O flip ATOM 511 ND2 ASN A 31 3.618 5.176 10.320 1.00 0.00 N flip ATOM 0 H ASN A 31 5.078 3.841 9.017 1.00 0.00 H new ATOM 0 HA ASN A 31 4.002 3.827 6.420 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.931 4.442 7.662 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.871 3.330 8.637 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.147 4.308 10.408 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.660 5.876 11.061 1.00 0.00 H new ATOM 518 N VAL A 32 4.356 6.913 7.499 1.00 0.00 N ATOM 519 CA VAL A 32 4.426 8.297 6.961 1.00 0.00 C ATOM 520 C VAL A 32 5.326 8.303 5.730 1.00 0.00 C ATOM 521 O VAL A 32 4.916 8.676 4.650 1.00 0.00 O ATOM 522 CB VAL A 32 5.032 9.139 8.087 1.00 0.00 C ATOM 523 CG1 VAL A 32 5.650 10.412 7.504 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.937 9.518 9.086 1.00 0.00 C ATOM 0 H VAL A 32 4.529 6.821 8.500 1.00 0.00 H new ATOM 0 HA VAL A 32 3.454 8.688 6.661 1.00 0.00 H new ATOM 0 HB VAL A 32 5.805 8.561 8.593 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.080 11.009 8.308 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.431 10.144 6.793 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.879 10.991 6.995 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.368 10.117 9.888 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.164 10.094 8.577 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.498 8.613 9.505 1.00 0.00 H new ATOM 534 N GLU A 33 6.535 7.837 5.871 1.00 0.00 N ATOM 535 CA GLU A 33 7.434 7.759 4.693 1.00 0.00 C ATOM 536 C GLU A 33 6.883 6.717 3.723 1.00 0.00 C ATOM 537 O GLU A 33 6.994 6.847 2.521 1.00 0.00 O ATOM 538 CB GLU A 33 8.787 7.320 5.251 1.00 0.00 C ATOM 539 CG GLU A 33 9.903 8.110 4.564 1.00 0.00 C ATOM 540 CD GLU A 33 11.108 8.213 5.502 1.00 0.00 C ATOM 541 OE1 GLU A 33 10.962 7.862 6.661 1.00 0.00 O ATOM 542 OE2 GLU A 33 12.154 8.641 5.044 1.00 0.00 O ATOM 0 H GLU A 33 6.936 7.508 6.749 1.00 0.00 H new ATOM 0 HA GLU A 33 7.518 8.703 4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.819 7.486 6.328 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.930 6.252 5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.193 7.618 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.548 9.106 4.300 1.00 0.00 H new ATOM 549 N LEU A 34 6.253 5.695 4.247 1.00 0.00 N ATOM 550 CA LEU A 34 5.653 4.654 3.369 1.00 0.00 C ATOM 551 C LEU A 34 4.469 5.249 2.609 1.00 0.00 C ATOM 552 O LEU A 34 4.045 4.739 1.591 1.00 0.00 O ATOM 553 CB LEU A 34 5.177 3.558 4.323 1.00 0.00 C ATOM 554 CG LEU A 34 5.419 2.188 3.687 1.00 0.00 C ATOM 555 CD1 LEU A 34 4.700 1.111 4.503 1.00 0.00 C ATOM 556 CD2 LEU A 34 4.875 2.189 2.256 1.00 0.00 C ATOM 0 H LEU A 34 6.130 5.540 5.248 1.00 0.00 H new ATOM 0 HA LEU A 34 6.357 4.270 2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.710 3.630 5.271 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.117 3.687 4.542 1.00 0.00 H new ATOM 0 HG LEU A 34 6.489 1.978 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.873 0.135 4.049 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.084 1.110 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.630 1.320 4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.046 1.214 1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.805 2.398 2.274 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.385 2.956 1.673 1.00 0.00 H new ATOM 568 N SER A 35 3.935 6.333 3.104 1.00 0.00 N ATOM 569 CA SER A 35 2.779 6.978 2.427 1.00 0.00 C ATOM 570 C SER A 35 3.269 7.886 1.298 1.00 0.00 C ATOM 571 O SER A 35 2.751 7.866 0.199 1.00 0.00 O ATOM 572 CB SER A 35 2.103 7.800 3.511 1.00 0.00 C ATOM 573 OG SER A 35 2.831 9.004 3.717 1.00 0.00 O ATOM 0 H SER A 35 4.253 6.800 3.953 1.00 0.00 H new ATOM 0 HA SER A 35 2.101 6.251 1.980 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.077 8.028 3.223 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.054 7.229 4.438 1.00 0.00 H new ATOM 0 HG SER A 35 3.545 8.847 4.370 1.00 0.00 H new ATOM 579 N LYS A 36 4.266 8.688 1.565 1.00 0.00 N ATOM 580 CA LYS A 36 4.794 9.603 0.513 1.00 0.00 C ATOM 581 C LYS A 36 5.769 8.855 -0.398 1.00 0.00 C ATOM 582 O LYS A 36 5.939 9.194 -1.552 1.00 0.00 O ATOM 583 CB LYS A 36 5.520 10.708 1.281 1.00 0.00 C ATOM 584 CG LYS A 36 4.510 11.504 2.111 1.00 0.00 C ATOM 585 CD LYS A 36 5.234 12.632 2.851 1.00 0.00 C ATOM 586 CE LYS A 36 4.789 12.652 4.315 1.00 0.00 C ATOM 587 NZ LYS A 36 5.983 13.126 5.070 1.00 0.00 N ATOM 0 H LYS A 36 4.737 8.748 2.468 1.00 0.00 H new ATOM 0 HA LYS A 36 4.004 9.999 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.279 10.274 1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.036 11.370 0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.736 11.917 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.012 10.848 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.313 12.487 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.014 13.590 2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.939 13.318 4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.478 11.662 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.758 13.167 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.774 12.468 4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.251 14.074 4.736 1.00 0.00 H new ATOM 601 N ARG A 37 6.407 7.833 0.109 1.00 0.00 N ATOM 602 CA ARG A 37 7.361 7.064 -0.734 1.00 0.00 C ATOM 603 C ARG A 37 6.642 6.516 -1.951 1.00 0.00 C ATOM 604 O ARG A 37 7.232 6.270 -2.985 1.00 0.00 O ATOM 605 CB ARG A 37 7.853 5.928 0.158 1.00 0.00 C ATOM 606 CG ARG A 37 9.054 6.404 0.970 1.00 0.00 C ATOM 607 CD ARG A 37 10.317 5.713 0.456 1.00 0.00 C ATOM 608 NE ARG A 37 10.892 6.659 -0.539 1.00 0.00 N ATOM 609 CZ ARG A 37 12.149 7.002 -0.462 1.00 0.00 C ATOM 610 NH1 ARG A 37 13.012 6.200 0.101 1.00 0.00 N ATOM 611 NH2 ARG A 37 12.543 8.148 -0.948 1.00 0.00 N ATOM 0 H ARG A 37 6.307 7.500 1.068 1.00 0.00 H new ATOM 0 HA ARG A 37 8.186 7.677 -1.097 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.055 5.603 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.130 5.067 -0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.158 7.486 0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.906 6.178 2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.019 5.518 1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.083 4.752 -0.002 1.00 0.00 H new ATOM 0 HE ARG A 37 10.304 7.039 -1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.704 5.305 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.994 6.469 0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.869 8.775 -1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.525 8.417 -0.888 1.00 0.00 H new ATOM 625 N VAL A 38 5.366 6.348 -1.843 1.00 0.00 N ATOM 626 CA VAL A 38 4.578 5.845 -3.000 1.00 0.00 C ATOM 627 C VAL A 38 3.677 6.961 -3.524 1.00 0.00 C ATOM 628 O VAL A 38 3.006 6.816 -4.527 1.00 0.00 O ATOM 629 CB VAL A 38 3.741 4.670 -2.470 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.146 3.390 -3.200 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.971 4.488 -0.962 1.00 0.00 C ATOM 0 H VAL A 38 4.824 6.537 -1.000 1.00 0.00 H new ATOM 0 HA VAL A 38 5.217 5.524 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 38 2.686 4.881 -2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.554 2.555 -2.826 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.970 3.510 -4.269 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.204 3.191 -3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.372 3.652 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.026 4.285 -0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 38 3.679 5.398 -0.437 1.00 0.00 H new ATOM 641 N GLY A 39 3.680 8.084 -2.864 1.00 0.00 N ATOM 642 CA GLY A 39 2.854 9.229 -3.327 1.00 0.00 C ATOM 643 C GLY A 39 1.419 9.094 -2.805 1.00 0.00 C ATOM 644 O GLY A 39 0.467 9.276 -3.538 1.00 0.00 O ATOM 0 H GLY A 39 4.223 8.258 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.289 10.165 -2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.850 9.267 -4.416 1.00 0.00 H new ATOM 648 N LEU A 40 1.251 8.796 -1.544 1.00 0.00 N ATOM 649 CA LEU A 40 -0.134 8.677 -0.991 1.00 0.00 C ATOM 650 C LEU A 40 -0.167 9.051 0.480 1.00 0.00 C ATOM 651 O LEU A 40 0.814 8.931 1.186 1.00 0.00 O ATOM 652 CB LEU A 40 -0.513 7.205 -1.146 1.00 0.00 C ATOM 653 CG LEU A 40 0.350 6.349 -0.227 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.527 5.315 0.474 1.00 0.00 C ATOM 655 CD2 LEU A 40 1.404 5.631 -1.051 1.00 0.00 C ATOM 0 H LEU A 40 2.004 8.631 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.821 9.344 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.567 7.064 -0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.378 6.893 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 40 0.833 6.985 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.089 4.702 1.132 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.291 5.824 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.006 4.680 -0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.023 5.018 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.917 4.995 -1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.030 6.364 -1.560 1.00 0.00 H new ATOM 667 N SER A 41 -1.309 9.444 0.970 1.00 0.00 N ATOM 668 CA SER A 41 -1.415 9.749 2.412 1.00 0.00 C ATOM 669 C SER A 41 -1.130 8.486 3.187 1.00 0.00 C ATOM 670 O SER A 41 -1.311 7.396 2.681 1.00 0.00 O ATOM 671 CB SER A 41 -2.853 10.196 2.630 1.00 0.00 C ATOM 672 OG SER A 41 -2.900 11.615 2.713 1.00 0.00 O ATOM 0 H SER A 41 -2.167 9.565 0.432 1.00 0.00 H new ATOM 0 HA SER A 41 -0.714 10.517 2.739 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.482 9.848 1.811 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.248 9.754 3.545 1.00 0.00 H new ATOM 0 HG SER A 41 -3.826 11.904 2.852 1.00 0.00 H new ATOM 678 N PRO A 42 -0.663 8.656 4.370 1.00 0.00 N ATOM 679 CA PRO A 42 -0.315 7.499 5.188 1.00 0.00 C ATOM 680 C PRO A 42 -1.572 6.791 5.682 1.00 0.00 C ATOM 681 O PRO A 42 -1.651 5.580 5.669 1.00 0.00 O ATOM 682 CB PRO A 42 0.479 8.095 6.339 1.00 0.00 C ATOM 683 CG PRO A 42 0.018 9.518 6.435 1.00 0.00 C ATOM 684 CD PRO A 42 -0.421 9.928 5.052 1.00 0.00 C ATOM 0 HA PRO A 42 0.251 6.744 4.643 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.292 7.556 7.268 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.551 8.040 6.149 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.804 9.611 7.145 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.822 10.162 6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.321 10.542 5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.347 10.513 4.546 1.00 0.00 H new ATOM 692 N THR A 43 -2.563 7.529 6.100 1.00 0.00 N ATOM 693 CA THR A 43 -3.815 6.878 6.574 1.00 0.00 C ATOM 694 C THR A 43 -4.140 5.673 5.679 1.00 0.00 C ATOM 695 O THR A 43 -4.254 4.561 6.154 1.00 0.00 O ATOM 696 CB THR A 43 -4.895 7.961 6.461 1.00 0.00 C ATOM 697 OG1 THR A 43 -4.975 8.673 7.687 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.249 7.315 6.158 1.00 0.00 C ATOM 0 H THR A 43 -2.560 8.548 6.134 1.00 0.00 H new ATOM 0 HA THR A 43 -3.737 6.502 7.594 1.00 0.00 H new ATOM 0 HB THR A 43 -4.636 8.646 5.653 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.663 9.367 7.618 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.012 8.089 6.079 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.189 6.768 5.217 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.512 6.627 6.962 1.00 0.00 H new ATOM 706 N PRO A 44 -4.244 5.935 4.401 1.00 0.00 N ATOM 707 CA PRO A 44 -4.518 4.857 3.429 1.00 0.00 C ATOM 708 C PRO A 44 -3.261 4.013 3.211 1.00 0.00 C ATOM 709 O PRO A 44 -3.331 2.809 3.083 1.00 0.00 O ATOM 710 CB PRO A 44 -4.894 5.602 2.155 1.00 0.00 C ATOM 711 CG PRO A 44 -4.230 6.942 2.280 1.00 0.00 C ATOM 712 CD PRO A 44 -4.128 7.248 3.758 1.00 0.00 C ATOM 0 HA PRO A 44 -5.299 4.172 3.759 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.546 5.070 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.975 5.704 2.062 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.242 6.927 1.820 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.809 7.709 1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.181 7.729 4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.921 7.922 4.082 1.00 0.00 H new ATOM 720 N CYS A 45 -2.104 4.629 3.187 1.00 0.00 N ATOM 721 CA CYS A 45 -0.856 3.834 3.005 1.00 0.00 C ATOM 722 C CYS A 45 -0.956 2.574 3.846 1.00 0.00 C ATOM 723 O CYS A 45 -0.715 1.479 3.381 1.00 0.00 O ATOM 724 CB CYS A 45 0.274 4.731 3.508 1.00 0.00 C ATOM 725 SG CYS A 45 1.865 3.931 3.184 1.00 0.00 S ATOM 0 H CYS A 45 -1.973 5.636 3.285 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.688 3.535 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.233 5.700 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.158 4.916 4.576 1.00 0.00 H new ATOM 0 HG CYS A 45 2.341 4.354 2.050 1.00 0.00 H new ATOM 731 N LEU A 46 -1.377 2.718 5.066 1.00 0.00 N ATOM 732 CA LEU A 46 -1.572 1.532 5.924 1.00 0.00 C ATOM 733 C LEU A 46 -2.688 0.687 5.333 1.00 0.00 C ATOM 734 O LEU A 46 -2.577 -0.514 5.213 1.00 0.00 O ATOM 735 CB LEU A 46 -1.976 2.098 7.277 1.00 0.00 C ATOM 736 CG LEU A 46 -0.849 2.989 7.794 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.341 4.432 7.905 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.394 2.494 9.167 1.00 0.00 C ATOM 0 H LEU A 46 -1.595 3.612 5.505 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.687 0.901 6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.899 2.671 7.186 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.171 1.289 7.981 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.010 2.949 7.099 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.534 5.064 8.274 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.658 4.785 6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.182 4.477 8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.411 3.131 9.535 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.232 2.530 9.863 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.035 1.468 9.083 1.00 0.00 H new ATOM 750 N GLU A 47 -3.747 1.321 4.908 1.00 0.00 N ATOM 751 CA GLU A 47 -4.849 0.566 4.264 1.00 0.00 C ATOM 752 C GLU A 47 -4.281 -0.242 3.097 1.00 0.00 C ATOM 753 O GLU A 47 -4.580 -1.410 2.925 1.00 0.00 O ATOM 754 CB GLU A 47 -5.825 1.632 3.760 1.00 0.00 C ATOM 755 CG GLU A 47 -6.391 2.410 4.950 1.00 0.00 C ATOM 756 CD GLU A 47 -7.603 3.224 4.495 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.160 2.892 3.462 1.00 0.00 O ATOM 758 OE2 GLU A 47 -7.953 4.165 5.187 1.00 0.00 O ATOM 0 H GLU A 47 -3.893 2.328 4.981 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.340 -0.132 4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.316 2.312 3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.634 1.163 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.679 1.722 5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.629 3.071 5.362 1.00 0.00 H new ATOM 765 N ARG A 48 -3.426 0.368 2.316 1.00 0.00 N ATOM 766 CA ARG A 48 -2.795 -0.360 1.181 1.00 0.00 C ATOM 767 C ARG A 48 -1.858 -1.434 1.732 1.00 0.00 C ATOM 768 O ARG A 48 -1.863 -2.573 1.295 1.00 0.00 O ATOM 769 CB ARG A 48 -2.005 0.707 0.412 1.00 0.00 C ATOM 770 CG ARG A 48 -2.889 1.940 0.191 1.00 0.00 C ATOM 771 CD ARG A 48 -3.422 1.938 -1.244 1.00 0.00 C ATOM 772 NE ARG A 48 -4.881 2.199 -1.110 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.711 1.202 -0.961 1.00 0.00 C ATOM 774 NH1 ARG A 48 -6.073 0.495 -1.997 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.179 0.913 0.223 1.00 0.00 N ATOM 0 H ARG A 48 -3.139 1.341 2.418 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.522 -0.857 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.110 0.984 0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.673 0.308 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.719 1.937 0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.316 2.849 0.376 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -2.937 2.706 -1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.235 0.982 -1.734 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.232 3.156 -1.135 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.708 0.722 -2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.721 -0.284 -1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.896 1.466 1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -6.827 0.134 0.339 1.00 0.00 H new ATOM 789 N VAL A 49 -1.073 -1.087 2.716 1.00 0.00 N ATOM 790 CA VAL A 49 -0.156 -2.086 3.327 1.00 0.00 C ATOM 791 C VAL A 49 -0.975 -3.214 3.963 1.00 0.00 C ATOM 792 O VAL A 49 -0.741 -4.380 3.710 1.00 0.00 O ATOM 793 CB VAL A 49 0.626 -1.300 4.391 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.796 -2.154 5.650 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.005 -0.934 3.840 1.00 0.00 C ATOM 0 H VAL A 49 -1.029 -0.153 3.122 1.00 0.00 H new ATOM 0 HA VAL A 49 0.512 -2.551 2.602 1.00 0.00 H new ATOM 0 HB VAL A 49 0.076 -0.393 4.642 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.351 -1.590 6.400 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.185 -2.417 6.046 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.343 -3.064 5.402 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.561 -0.376 4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.549 -1.844 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.889 -0.320 2.947 1.00 0.00 H new ATOM 805 N ARG A 50 -1.946 -2.875 4.773 1.00 0.00 N ATOM 806 CA ARG A 50 -2.789 -3.930 5.403 1.00 0.00 C ATOM 807 C ARG A 50 -3.113 -5.002 4.373 1.00 0.00 C ATOM 808 O ARG A 50 -2.891 -6.178 4.589 1.00 0.00 O ATOM 809 CB ARG A 50 -4.064 -3.212 5.850 1.00 0.00 C ATOM 810 CG ARG A 50 -3.713 -2.133 6.879 1.00 0.00 C ATOM 811 CD ARG A 50 -4.433 -2.430 8.196 1.00 0.00 C ATOM 812 NE ARG A 50 -5.858 -2.626 7.817 1.00 0.00 N ATOM 813 CZ ARG A 50 -6.480 -1.712 7.123 1.00 0.00 C ATOM 814 NH1 ARG A 50 -6.719 -0.542 7.650 1.00 0.00 N ATOM 815 NH2 ARG A 50 -6.863 -1.969 5.901 1.00 0.00 N ATOM 0 H ARG A 50 -2.189 -1.916 5.023 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.291 -4.420 6.240 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.560 -2.761 4.990 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.764 -3.927 6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.635 -2.106 7.040 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -4.005 -1.151 6.506 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -4.026 -3.320 8.677 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -4.321 -1.607 8.902 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.349 -3.474 8.099 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.420 -0.342 8.604 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.205 0.172 7.107 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.676 -2.883 5.490 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.349 -1.255 5.358 1.00 0.00 H new ATOM 829 N ARG A 51 -3.604 -4.601 3.241 1.00 0.00 N ATOM 830 CA ARG A 51 -3.908 -5.589 2.172 1.00 0.00 C ATOM 831 C ARG A 51 -2.679 -6.467 1.937 1.00 0.00 C ATOM 832 O ARG A 51 -2.771 -7.675 1.848 1.00 0.00 O ATOM 833 CB ARG A 51 -4.228 -4.746 0.931 1.00 0.00 C ATOM 834 CG ARG A 51 -3.741 -5.467 -0.331 1.00 0.00 C ATOM 835 CD ARG A 51 -4.307 -6.888 -0.362 1.00 0.00 C ATOM 836 NE ARG A 51 -5.529 -6.796 -1.208 1.00 0.00 N ATOM 837 CZ ARG A 51 -5.854 -7.783 -1.996 1.00 0.00 C ATOM 838 NH1 ARG A 51 -5.359 -7.845 -3.202 1.00 0.00 N ATOM 839 NH2 ARG A 51 -6.674 -8.709 -1.580 1.00 0.00 N ATOM 0 H ARG A 51 -3.809 -3.630 3.006 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.736 -6.251 2.424 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.302 -4.570 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.749 -3.770 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.057 -4.920 -1.219 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.652 -5.498 -0.346 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.588 -7.591 -0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.547 -7.240 0.641 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.112 -5.960 -1.171 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.718 -7.122 -3.528 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.613 -8.617 -3.818 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.061 -8.661 -0.638 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.928 -9.480 -2.197 1.00 0.00 H new ATOM 853 N LEU A 52 -1.522 -5.865 1.858 1.00 0.00 N ATOM 854 CA LEU A 52 -0.281 -6.663 1.655 1.00 0.00 C ATOM 855 C LEU A 52 0.064 -7.422 2.936 1.00 0.00 C ATOM 856 O LEU A 52 0.739 -8.433 2.911 1.00 0.00 O ATOM 857 CB LEU A 52 0.799 -5.634 1.336 1.00 0.00 C ATOM 858 CG LEU A 52 0.745 -5.287 -0.149 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.826 -4.254 -0.469 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.986 -6.552 -0.976 1.00 0.00 C ATOM 0 H LEU A 52 -1.384 -4.857 1.925 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.385 -7.403 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.650 -4.736 1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.781 -6.030 1.593 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.234 -4.875 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.789 -4.005 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.655 -3.354 0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.806 -4.666 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.948 -6.306 -2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.966 -6.964 -0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.216 -7.289 -0.747 1.00 0.00 H new ATOM 872 N GLU A 53 -0.403 -6.944 4.055 1.00 0.00 N ATOM 873 CA GLU A 53 -0.114 -7.634 5.343 1.00 0.00 C ATOM 874 C GLU A 53 -0.621 -9.076 5.292 1.00 0.00 C ATOM 875 O GLU A 53 0.085 -10.006 5.627 1.00 0.00 O ATOM 876 CB GLU A 53 -0.885 -6.831 6.391 1.00 0.00 C ATOM 877 CG GLU A 53 -0.288 -7.085 7.776 1.00 0.00 C ATOM 878 CD GLU A 53 -0.837 -8.399 8.336 1.00 0.00 C ATOM 879 OE1 GLU A 53 -1.974 -8.720 8.033 1.00 0.00 O ATOM 880 OE2 GLU A 53 -0.111 -9.060 9.060 1.00 0.00 O ATOM 0 H GLU A 53 -0.974 -6.103 4.134 1.00 0.00 H new ATOM 0 HA GLU A 53 0.952 -7.681 5.563 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.840 -5.768 6.154 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.937 -7.116 6.380 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.799 -7.131 7.712 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.534 -6.261 8.446 1.00 0.00 H new ATOM 887 N ARG A 54 -1.843 -9.270 4.875 1.00 0.00 N ATOM 888 CA ARG A 54 -2.394 -10.654 4.802 1.00 0.00 C ATOM 889 C ARG A 54 -1.632 -11.476 3.756 1.00 0.00 C ATOM 890 O ARG A 54 -1.691 -12.689 3.745 1.00 0.00 O ATOM 891 CB ARG A 54 -3.856 -10.476 4.385 1.00 0.00 C ATOM 892 CG ARG A 54 -3.923 -9.993 2.934 1.00 0.00 C ATOM 893 CD ARG A 54 -4.961 -10.818 2.169 1.00 0.00 C ATOM 894 NE ARG A 54 -4.274 -12.101 1.853 1.00 0.00 N ATOM 895 CZ ARG A 54 -4.955 -13.215 1.826 1.00 0.00 C ATOM 896 NH1 ARG A 54 -6.206 -13.207 1.460 1.00 0.00 N ATOM 897 NH2 ARG A 54 -4.381 -14.337 2.167 1.00 0.00 N ATOM 0 H ARG A 54 -2.483 -8.531 4.582 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.301 -11.185 5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.392 -11.420 4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.346 -9.757 5.041 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.188 -8.936 2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.946 -10.090 2.462 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.854 -10.986 2.771 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.281 -10.307 1.261 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.273 -12.110 1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.654 -12.330 1.194 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.737 -14.078 1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.402 -14.343 2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.911 -15.208 2.147 1.00 0.00 H new ATOM 911 N GLN A 55 -0.914 -10.824 2.880 1.00 0.00 N ATOM 912 CA GLN A 55 -0.147 -11.572 1.841 1.00 0.00 C ATOM 913 C GLN A 55 1.153 -12.119 2.433 1.00 0.00 C ATOM 914 O GLN A 55 2.002 -12.627 1.728 1.00 0.00 O ATOM 915 CB GLN A 55 0.156 -10.542 0.752 1.00 0.00 C ATOM 916 CG GLN A 55 -1.147 -9.886 0.290 1.00 0.00 C ATOM 917 CD GLN A 55 -2.030 -10.932 -0.393 1.00 0.00 C ATOM 918 OE1 GLN A 55 -3.327 -10.813 -0.331 1.00 0.00 O flip ATOM 919 NE2 GLN A 55 -1.533 -11.866 -0.989 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.826 -9.809 2.839 1.00 0.00 H new ATOM 0 HA GLN A 55 -0.704 -12.425 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 55 0.841 -9.785 1.134 1.00 0.00 H new ATOM 0 HB3 GLN A 55 0.651 -11.024 -0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.671 -9.453 1.142 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.931 -9.070 -0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -0.518 -11.958 -1.037 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.130 -12.558 -1.442 1.00 0.00 H new ATOM 928 N GLY A 56 1.315 -12.020 3.723 1.00 0.00 N ATOM 929 CA GLY A 56 2.560 -12.535 4.359 1.00 0.00 C ATOM 930 C GLY A 56 3.771 -11.808 3.773 1.00 0.00 C ATOM 931 O GLY A 56 4.850 -12.358 3.676 1.00 0.00 O ATOM 0 H GLY A 56 0.639 -11.605 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.519 -12.384 5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.650 -13.608 4.190 1.00 0.00 H new ATOM 935 N PHE A 57 3.604 -10.572 3.389 1.00 0.00 N ATOM 936 CA PHE A 57 4.748 -9.809 2.815 1.00 0.00 C ATOM 937 C PHE A 57 5.147 -8.675 3.760 1.00 0.00 C ATOM 938 O PHE A 57 6.013 -7.878 3.461 1.00 0.00 O ATOM 939 CB PHE A 57 4.226 -9.247 1.490 1.00 0.00 C ATOM 940 CG PHE A 57 5.092 -9.742 0.354 1.00 0.00 C ATOM 941 CD1 PHE A 57 5.623 -11.037 0.391 1.00 0.00 C ATOM 942 CD2 PHE A 57 5.361 -8.906 -0.737 1.00 0.00 C ATOM 943 CE1 PHE A 57 6.423 -11.495 -0.663 1.00 0.00 C ATOM 944 CE2 PHE A 57 6.160 -9.364 -1.790 1.00 0.00 C ATOM 945 CZ PHE A 57 6.692 -10.660 -1.753 1.00 0.00 C ATOM 0 H PHE A 57 2.725 -10.058 3.448 1.00 0.00 H new ATOM 0 HA PHE A 57 5.632 -10.431 2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 57 3.192 -9.556 1.334 1.00 0.00 H new ATOM 0 HB3 PHE A 57 4.232 -8.157 1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.416 -11.682 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.951 -7.907 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 57 6.833 -12.494 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 57 6.367 -8.719 -2.631 1.00 0.00 H new ATOM 0 HZ PHE A 57 7.309 -11.014 -2.565 1.00 0.00 H new ATOM 955 N ILE A 58 4.520 -8.600 4.902 1.00 0.00 N ATOM 956 CA ILE A 58 4.857 -7.519 5.875 1.00 0.00 C ATOM 957 C ILE A 58 4.611 -8.001 7.304 1.00 0.00 C ATOM 958 O ILE A 58 3.527 -8.428 7.648 1.00 0.00 O ATOM 959 CB ILE A 58 3.917 -6.357 5.535 1.00 0.00 C ATOM 960 CG1 ILE A 58 3.540 -6.408 4.049 1.00 0.00 C ATOM 961 CG2 ILE A 58 4.622 -5.036 5.832 1.00 0.00 C ATOM 962 CD1 ILE A 58 2.747 -5.153 3.681 1.00 0.00 C ATOM 0 H ILE A 58 3.787 -9.241 5.205 1.00 0.00 H new ATOM 0 HA ILE A 58 5.904 -7.224 5.810 1.00 0.00 H new ATOM 0 HB ILE A 58 3.012 -6.438 6.138 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.439 -6.475 3.437 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.947 -7.299 3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.957 -4.207 5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.887 -4.994 6.889 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.527 -4.963 5.228 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.479 -5.189 2.625 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.840 -5.106 4.284 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.356 -4.269 3.871 1.00 0.00 H new