USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=7 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= -9.05! C(o=-12!,f=-13!) USER MOD Set 1.2: A 45 CYS SG : rot 103:sc= -2.9 USER MOD Single : A 18 ASN : amide:sc= -1.51 K(o=-1.5,f=-5.5!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.04 K(o=-1,f=-2.6!) 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 -96:sc= 0.704 USER MOD Single : A 36 LYS NZ :NH3+ 144:sc= -0.314 (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 :FLIP amide:sc= -3.94! C(o=-6.9!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.472 -3.621 -6.310 1.00 0.00 N ATOM 202 CA ASP A 13 -2.760 -2.160 -6.223 1.00 0.00 C ATOM 203 C ASP A 13 -1.472 -1.359 -6.388 1.00 0.00 C ATOM 204 O ASP A 13 -0.493 -1.590 -5.708 1.00 0.00 O ATOM 205 CB ASP A 13 -3.347 -1.954 -4.826 1.00 0.00 C ATOM 206 CG ASP A 13 -4.874 -1.931 -4.912 1.00 0.00 C ATOM 207 OD1 ASP A 13 -5.456 -2.994 -5.051 1.00 0.00 O ATOM 208 OD2 ASP A 13 -5.435 -0.850 -4.837 1.00 0.00 O ATOM 0 HA ASP A 13 -3.443 -1.826 -7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.022 -2.755 -4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.982 -1.019 -4.401 1.00 0.00 H new ATOM 213 N ARG A 14 -1.464 -0.423 -7.293 1.00 0.00 N ATOM 214 CA ARG A 14 -0.238 0.387 -7.509 1.00 0.00 C ATOM 215 C ARG A 14 0.371 0.795 -6.166 1.00 0.00 C ATOM 216 O ARG A 14 1.573 0.899 -6.022 1.00 0.00 O ATOM 217 CB ARG A 14 -0.711 1.619 -8.279 1.00 0.00 C ATOM 218 CG ARG A 14 0.360 2.033 -9.289 1.00 0.00 C ATOM 219 CD ARG A 14 0.688 0.848 -10.201 1.00 0.00 C ATOM 220 NE ARG A 14 0.312 1.302 -11.568 1.00 0.00 N ATOM 221 CZ ARG A 14 0.717 0.632 -12.613 1.00 0.00 C ATOM 222 NH1 ARG A 14 0.094 -0.457 -12.971 1.00 0.00 N ATOM 223 NH2 ARG A 14 1.746 1.051 -13.296 1.00 0.00 N ATOM 0 H ARG A 14 -2.254 -0.185 -7.892 1.00 0.00 H new ATOM 0 HA ARG A 14 0.531 -0.164 -8.051 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.647 1.402 -8.794 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.910 2.438 -7.588 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.008 2.876 -9.883 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.258 2.364 -8.767 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.745 0.589 -10.148 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.127 -0.041 -9.911 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.262 2.137 -11.688 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.709 -0.785 -12.435 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.410 -0.981 -13.787 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.234 1.901 -13.014 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.063 0.528 -14.112 1.00 0.00 H new ATOM 237 N ILE A 15 -0.452 1.029 -5.183 1.00 0.00 N ATOM 238 CA ILE A 15 0.073 1.433 -3.848 1.00 0.00 C ATOM 239 C ILE A 15 0.708 0.237 -3.137 1.00 0.00 C ATOM 240 O ILE A 15 1.663 0.378 -2.399 1.00 0.00 O ATOM 241 CB ILE A 15 -1.148 1.923 -3.076 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.978 2.857 -3.963 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.690 2.677 -1.831 1.00 0.00 C ATOM 244 CD1 ILE A 15 -1.049 3.819 -4.708 1.00 0.00 C ATOM 0 H ILE A 15 -1.468 0.958 -5.246 1.00 0.00 H new ATOM 0 HA ILE A 15 0.845 2.199 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.758 1.069 -2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.562 2.274 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.687 3.418 -3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.561 3.028 -1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.102 2.012 -1.199 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.079 3.530 -2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.642 4.482 -5.338 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.485 4.411 -3.987 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.358 3.249 -5.330 1.00 0.00 H new ATOM 256 N ASP A 16 0.181 -0.935 -3.342 1.00 0.00 N ATOM 257 CA ASP A 16 0.752 -2.133 -2.665 1.00 0.00 C ATOM 258 C ASP A 16 2.047 -2.572 -3.355 1.00 0.00 C ATOM 259 O ASP A 16 3.037 -2.855 -2.711 1.00 0.00 O ATOM 260 CB ASP A 16 -0.322 -3.213 -2.806 1.00 0.00 C ATOM 261 CG ASP A 16 -1.532 -2.844 -1.944 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.408 -1.933 -1.142 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.562 -3.479 -2.103 1.00 0.00 O ATOM 0 H ASP A 16 -0.619 -1.117 -3.948 1.00 0.00 H new ATOM 0 HA ASP A 16 1.003 -1.936 -1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.621 -3.309 -3.850 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.076 -4.180 -2.498 1.00 0.00 H new ATOM 268 N ARG A 17 2.051 -2.634 -4.659 1.00 0.00 N ATOM 269 CA ARG A 17 3.288 -3.062 -5.375 1.00 0.00 C ATOM 270 C ARG A 17 4.416 -2.075 -5.112 1.00 0.00 C ATOM 271 O ARG A 17 5.536 -2.455 -4.834 1.00 0.00 O ATOM 272 CB ARG A 17 2.913 -3.074 -6.860 1.00 0.00 C ATOM 273 CG ARG A 17 2.390 -1.696 -7.273 1.00 0.00 C ATOM 274 CD ARG A 17 3.557 -0.830 -7.755 1.00 0.00 C ATOM 275 NE ARG A 17 3.571 -0.995 -9.235 1.00 0.00 N ATOM 276 CZ ARG A 17 4.707 -1.085 -9.872 1.00 0.00 C ATOM 277 NH1 ARG A 17 5.720 -0.346 -9.510 1.00 0.00 N ATOM 278 NH2 ARG A 17 4.829 -1.914 -10.874 1.00 0.00 N ATOM 0 H ARG A 17 1.256 -2.408 -5.257 1.00 0.00 H new ATOM 0 HA ARG A 17 3.638 -4.039 -5.041 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.782 -3.339 -7.462 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.153 -3.833 -7.047 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.648 -1.799 -8.065 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.892 -1.217 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.416 0.214 -7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.499 -1.154 -7.312 1.00 0.00 H new ATOM 0 HE ARG A 17 2.692 -1.038 -9.751 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.625 0.303 -8.729 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.607 -0.417 -10.008 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.037 -2.490 -11.158 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.716 -1.985 -11.372 1.00 0.00 H new ATOM 292 N ASN A 18 4.131 -0.815 -5.176 1.00 0.00 N ATOM 293 CA ASN A 18 5.185 0.196 -4.906 1.00 0.00 C ATOM 294 C ASN A 18 5.556 0.156 -3.430 1.00 0.00 C ATOM 295 O ASN A 18 6.700 0.328 -3.059 1.00 0.00 O ATOM 296 CB ASN A 18 4.555 1.541 -5.269 1.00 0.00 C ATOM 297 CG ASN A 18 4.979 1.939 -6.684 1.00 0.00 C ATOM 298 OD1 ASN A 18 6.043 1.570 -7.137 1.00 0.00 O ATOM 299 ND2 ASN A 18 4.186 2.683 -7.406 1.00 0.00 N ATOM 0 H ASN A 18 3.212 -0.436 -5.404 1.00 0.00 H new ATOM 0 HA ASN A 18 6.096 0.017 -5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.469 1.474 -5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.867 2.305 -4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.461 2.954 -8.350 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.292 2.993 -7.026 1.00 0.00 H new ATOM 306 N ILE A 19 4.598 -0.102 -2.584 1.00 0.00 N ATOM 307 CA ILE A 19 4.897 -0.188 -1.134 1.00 0.00 C ATOM 308 C ILE A 19 5.722 -1.445 -0.859 1.00 0.00 C ATOM 309 O ILE A 19 6.572 -1.464 0.007 1.00 0.00 O ATOM 310 CB ILE A 19 3.528 -0.273 -0.451 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.980 1.142 -0.237 1.00 0.00 C ATOM 312 CG2 ILE A 19 3.668 -0.976 0.902 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.579 1.060 0.372 1.00 0.00 C ATOM 0 H ILE A 19 3.622 -0.256 -2.837 1.00 0.00 H new ATOM 0 HA ILE A 19 5.473 0.662 -0.769 1.00 0.00 H new ATOM 0 HB ILE A 19 2.843 -0.840 -1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.642 1.704 0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.945 1.677 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.692 -1.034 1.384 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.059 -1.982 0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.353 -0.413 1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.189 2.066 0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.920 0.514 -0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.628 0.541 1.329 1.00 0.00 H new ATOM 325 N LEU A 20 5.492 -2.492 -1.606 1.00 0.00 N ATOM 326 CA LEU A 20 6.284 -3.732 -1.396 1.00 0.00 C ATOM 327 C LEU A 20 7.716 -3.506 -1.875 1.00 0.00 C ATOM 328 O LEU A 20 8.664 -3.953 -1.260 1.00 0.00 O ATOM 329 CB LEU A 20 5.594 -4.796 -2.249 1.00 0.00 C ATOM 330 CG LEU A 20 4.283 -5.216 -1.581 1.00 0.00 C ATOM 331 CD1 LEU A 20 3.522 -6.166 -2.507 1.00 0.00 C ATOM 332 CD2 LEU A 20 4.589 -5.927 -0.260 1.00 0.00 C ATOM 0 H LEU A 20 4.793 -2.540 -2.348 1.00 0.00 H new ATOM 0 HA LEU A 20 6.332 -4.028 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.397 -4.405 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.247 -5.661 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 20 3.674 -4.333 -1.386 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.588 -6.466 -2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.305 -5.661 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.130 -7.049 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.656 -6.227 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.197 -6.811 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.133 -5.251 0.400 1.00 0.00 H new ATOM 344 N ASN A 21 7.883 -2.791 -2.958 1.00 0.00 N ATOM 345 CA ASN A 21 9.256 -2.512 -3.457 1.00 0.00 C ATOM 346 C ASN A 21 9.959 -1.555 -2.497 1.00 0.00 C ATOM 347 O ASN A 21 11.158 -1.616 -2.306 1.00 0.00 O ATOM 348 CB ASN A 21 9.058 -1.857 -4.824 1.00 0.00 C ATOM 349 CG ASN A 21 10.090 -2.412 -5.809 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.113 -1.800 -6.045 1.00 0.00 O ATOM 351 ND2 ASN A 21 9.863 -3.555 -6.396 1.00 0.00 N ATOM 0 H ASN A 21 7.128 -2.391 -3.515 1.00 0.00 H new ATOM 0 HA ASN A 21 9.869 -3.410 -3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.050 -2.051 -5.189 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.164 -0.775 -4.740 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.544 -3.935 -7.053 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.004 -4.068 -6.198 1.00 0.00 H new ATOM 358 N GLU A 22 9.214 -0.681 -1.873 1.00 0.00 N ATOM 359 CA GLU A 22 9.830 0.267 -0.906 1.00 0.00 C ATOM 360 C GLU A 22 10.087 -0.447 0.418 1.00 0.00 C ATOM 361 O GLU A 22 11.042 -0.164 1.114 1.00 0.00 O ATOM 362 CB GLU A 22 8.799 1.397 -0.743 1.00 0.00 C ATOM 363 CG GLU A 22 7.959 1.173 0.521 1.00 0.00 C ATOM 364 CD GLU A 22 8.744 1.648 1.745 1.00 0.00 C ATOM 365 OE1 GLU A 22 9.582 2.520 1.585 1.00 0.00 O ATOM 366 OE2 GLU A 22 8.491 1.133 2.821 1.00 0.00 O ATOM 0 H GLU A 22 8.206 -0.585 -1.993 1.00 0.00 H new ATOM 0 HA GLU A 22 10.790 0.655 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.309 2.358 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.150 1.435 -1.618 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.017 1.717 0.446 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.710 0.117 0.623 1.00 0.00 H new ATOM 373 N LEU A 23 9.256 -1.390 0.760 1.00 0.00 N ATOM 374 CA LEU A 23 9.469 -2.142 2.023 1.00 0.00 C ATOM 375 C LEU A 23 10.680 -3.057 1.872 1.00 0.00 C ATOM 376 O LEU A 23 11.465 -3.225 2.785 1.00 0.00 O ATOM 377 CB LEU A 23 8.195 -2.956 2.217 1.00 0.00 C ATOM 378 CG LEU A 23 7.157 -2.104 2.945 1.00 0.00 C ATOM 379 CD1 LEU A 23 5.921 -2.952 3.246 1.00 0.00 C ATOM 380 CD2 LEU A 23 7.753 -1.584 4.257 1.00 0.00 C ATOM 0 H LEU A 23 8.439 -1.672 0.218 1.00 0.00 H new ATOM 0 HA LEU A 23 9.661 -1.491 2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.805 -3.278 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.410 -3.857 2.791 1.00 0.00 H new ATOM 0 HG LEU A 23 6.873 -1.260 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.180 -2.344 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.497 -3.321 2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.203 -3.796 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.013 -0.976 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.037 -2.427 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.634 -0.979 4.042 1.00 0.00 H new ATOM 392 N GLN A 24 10.856 -3.631 0.713 1.00 0.00 N ATOM 393 CA GLN A 24 12.035 -4.507 0.489 1.00 0.00 C ATOM 394 C GLN A 24 13.306 -3.664 0.513 1.00 0.00 C ATOM 395 O GLN A 24 14.322 -4.066 1.046 1.00 0.00 O ATOM 396 CB GLN A 24 11.822 -5.115 -0.896 1.00 0.00 C ATOM 397 CG GLN A 24 13.134 -5.728 -1.391 1.00 0.00 C ATOM 398 CD GLN A 24 13.536 -6.882 -0.471 1.00 0.00 C ATOM 399 OE1 GLN A 24 13.881 -6.669 0.675 1.00 0.00 O ATOM 400 NE2 GLN A 24 13.506 -8.105 -0.925 1.00 0.00 N ATOM 0 H GLN A 24 10.232 -3.529 -0.088 1.00 0.00 H new ATOM 0 HA GLN A 24 12.138 -5.276 1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.045 -5.878 -0.854 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.480 -4.349 -1.592 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.017 -6.088 -2.413 1.00 0.00 H new ATOM 0 HG3 GLN A 24 13.918 -4.971 -1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.217 -8.285 -1.886 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.772 -8.881 -0.318 1.00 0.00 H new ATOM 409 N LYS A 25 13.252 -2.481 -0.043 1.00 0.00 N ATOM 410 CA LYS A 25 14.450 -1.598 -0.032 1.00 0.00 C ATOM 411 C LYS A 25 14.574 -0.915 1.324 1.00 0.00 C ATOM 412 O LYS A 25 15.656 -0.745 1.850 1.00 0.00 O ATOM 413 CB LYS A 25 14.200 -0.573 -1.149 1.00 0.00 C ATOM 414 CG LYS A 25 13.567 0.696 -0.566 1.00 0.00 C ATOM 415 CD LYS A 25 13.412 1.741 -1.672 1.00 0.00 C ATOM 416 CE LYS A 25 12.777 3.006 -1.091 1.00 0.00 C ATOM 417 NZ LYS A 25 13.092 4.077 -2.074 1.00 0.00 N ATOM 0 H LYS A 25 12.429 -2.091 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 25 15.379 -2.145 -0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.139 -0.326 -1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.544 -1.001 -1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.595 0.464 -0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.190 1.090 0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.384 1.975 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.792 1.346 -2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.701 2.887 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.187 3.238 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.689 4.978 -1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.124 4.172 -2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.683 3.831 -2.998 1.00 0.00 H new ATOM 431 N ASP A 26 13.474 -0.531 1.901 1.00 0.00 N ATOM 432 CA ASP A 26 13.531 0.127 3.229 1.00 0.00 C ATOM 433 C ASP A 26 12.812 -0.732 4.273 1.00 0.00 C ATOM 434 O ASP A 26 11.618 -0.620 4.467 1.00 0.00 O ATOM 435 CB ASP A 26 12.811 1.463 3.043 1.00 0.00 C ATOM 436 CG ASP A 26 13.751 2.607 3.426 1.00 0.00 C ATOM 437 OD1 ASP A 26 14.696 2.843 2.691 1.00 0.00 O ATOM 438 OD2 ASP A 26 13.510 3.229 4.448 1.00 0.00 O ATOM 0 H ASP A 26 12.539 -0.645 1.510 1.00 0.00 H new ATOM 0 HA ASP A 26 14.554 0.264 3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.489 1.574 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.913 1.494 3.661 1.00 0.00 H new ATOM 443 N GLY A 27 13.528 -1.595 4.940 1.00 0.00 N ATOM 444 CA GLY A 27 12.884 -2.465 5.965 1.00 0.00 C ATOM 445 C GLY A 27 12.850 -1.738 7.311 1.00 0.00 C ATOM 446 O GLY A 27 12.753 -2.351 8.355 1.00 0.00 O ATOM 0 H GLY A 27 14.531 -1.736 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.871 -2.722 5.654 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.435 -3.401 6.060 1.00 0.00 H new ATOM 450 N ARG A 28 12.924 -0.436 7.294 1.00 0.00 N ATOM 451 CA ARG A 28 12.890 0.330 8.573 1.00 0.00 C ATOM 452 C ARG A 28 11.880 1.474 8.473 1.00 0.00 C ATOM 453 O ARG A 28 11.814 2.335 9.328 1.00 0.00 O ATOM 454 CB ARG A 28 14.307 0.878 8.743 1.00 0.00 C ATOM 455 CG ARG A 28 14.614 1.856 7.608 1.00 0.00 C ATOM 456 CD ARG A 28 15.091 1.080 6.377 1.00 0.00 C ATOM 457 NE ARG A 28 16.537 1.414 6.251 1.00 0.00 N ATOM 458 CZ ARG A 28 17.282 0.778 5.389 1.00 0.00 C ATOM 459 NH1 ARG A 28 17.697 -0.431 5.652 1.00 0.00 N ATOM 460 NH2 ARG A 28 17.614 1.352 4.265 1.00 0.00 N ATOM 0 H ARG A 28 13.007 0.131 6.450 1.00 0.00 H new ATOM 0 HA ARG A 28 12.589 -0.288 9.419 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.401 1.380 9.706 1.00 0.00 H new ATOM 0 HB3 ARG A 28 15.028 0.060 8.738 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.724 2.435 7.363 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.380 2.565 7.923 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.943 0.008 6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.538 1.375 5.485 1.00 0.00 H new ATOM 0 HE ARG A 28 16.945 2.141 6.839 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.439 -0.879 6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.279 -0.928 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.291 2.298 4.060 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.196 0.855 3.591 1.00 0.00 H new ATOM 474 N ILE A 29 11.094 1.490 7.432 1.00 0.00 N ATOM 475 CA ILE A 29 10.088 2.581 7.270 1.00 0.00 C ATOM 476 C ILE A 29 8.800 2.234 8.018 1.00 0.00 C ATOM 477 O ILE A 29 8.394 1.091 8.082 1.00 0.00 O ATOM 478 CB ILE A 29 9.838 2.665 5.762 1.00 0.00 C ATOM 479 CG1 ILE A 29 8.780 3.732 5.480 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.347 1.311 5.244 1.00 0.00 C ATOM 481 CD1 ILE A 29 8.816 4.104 3.996 1.00 0.00 C ATOM 0 H ILE A 29 11.104 0.795 6.685 1.00 0.00 H new ATOM 0 HA ILE A 29 10.437 3.530 7.677 1.00 0.00 H new ATOM 0 HB ILE A 29 10.767 2.929 5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.792 3.360 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.966 4.615 6.092 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.170 1.375 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.102 0.550 5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.419 1.043 5.749 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.062 4.865 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.802 4.493 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.610 3.219 3.394 1.00 0.00 H new ATOM 493 N SER A 30 8.161 3.216 8.596 1.00 0.00 N ATOM 494 CA SER A 30 6.907 2.946 9.355 1.00 0.00 C ATOM 495 C SER A 30 5.680 3.111 8.445 1.00 0.00 C ATOM 496 O SER A 30 5.059 2.147 8.047 1.00 0.00 O ATOM 497 CB SER A 30 6.890 3.992 10.468 1.00 0.00 C ATOM 498 OG SER A 30 8.102 3.915 11.207 1.00 0.00 O ATOM 0 H SER A 30 8.454 4.193 8.575 1.00 0.00 H new ATOM 0 HA SER A 30 6.874 1.929 9.745 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.773 4.989 10.043 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.038 3.824 11.127 1.00 0.00 H new ATOM 0 HG SER A 30 8.093 4.587 11.920 1.00 0.00 H new ATOM 504 N ASN A 31 5.325 4.327 8.120 1.00 0.00 N ATOM 505 CA ASN A 31 4.134 4.547 7.244 1.00 0.00 C ATOM 506 C ASN A 31 4.135 5.969 6.687 1.00 0.00 C ATOM 507 O ASN A 31 4.074 6.172 5.493 1.00 0.00 O ATOM 508 CB ASN A 31 2.929 4.330 8.158 1.00 0.00 C ATOM 509 CG ASN A 31 1.661 4.790 7.442 1.00 0.00 C ATOM 510 OD1 ASN A 31 0.993 5.701 7.890 1.00 0.00 O ATOM 511 ND2 ASN A 31 1.299 4.195 6.340 1.00 0.00 N ATOM 0 H ASN A 31 5.806 5.175 8.421 1.00 0.00 H new ATOM 0 HA ASN A 31 4.125 3.875 6.386 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.847 3.277 8.426 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.058 4.886 9.087 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.454 4.494 5.853 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.861 3.431 5.965 1.00 0.00 H new ATOM 518 N VAL A 32 4.210 6.960 7.535 1.00 0.00 N ATOM 519 CA VAL A 32 4.227 8.361 7.024 1.00 0.00 C ATOM 520 C VAL A 32 5.144 8.437 5.808 1.00 0.00 C ATOM 521 O VAL A 32 4.746 8.865 4.743 1.00 0.00 O ATOM 522 CB VAL A 32 4.777 9.201 8.180 1.00 0.00 C ATOM 523 CG1 VAL A 32 5.397 10.490 7.632 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.639 9.553 9.140 1.00 0.00 C ATOM 0 H VAL A 32 4.260 6.862 8.549 1.00 0.00 H new ATOM 0 HA VAL A 32 3.244 8.714 6.713 1.00 0.00 H new ATOM 0 HB VAL A 32 5.539 8.630 8.710 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.787 11.085 8.457 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.209 10.241 6.948 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.637 11.062 7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.029 10.151 9.963 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.877 10.122 8.608 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.199 8.637 9.534 1.00 0.00 H new ATOM 534 N GLU A 33 6.354 7.972 5.943 1.00 0.00 N ATOM 535 CA GLU A 33 7.273 7.960 4.777 1.00 0.00 C ATOM 536 C GLU A 33 6.770 6.932 3.767 1.00 0.00 C ATOM 537 O GLU A 33 6.946 7.073 2.576 1.00 0.00 O ATOM 538 CB GLU A 33 8.630 7.546 5.344 1.00 0.00 C ATOM 539 CG GLU A 33 9.712 7.747 4.282 1.00 0.00 C ATOM 540 CD GLU A 33 10.779 8.705 4.816 1.00 0.00 C ATOM 541 OE1 GLU A 33 10.588 9.903 4.688 1.00 0.00 O ATOM 542 OE2 GLU A 33 11.767 8.223 5.345 1.00 0.00 O ATOM 0 H GLU A 33 6.744 7.601 6.809 1.00 0.00 H new ATOM 0 HA GLU A 33 7.335 8.922 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.861 8.138 6.230 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.602 6.502 5.656 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.164 6.790 4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.271 8.149 3.370 1.00 0.00 H new ATOM 549 N LEU A 34 6.110 5.907 4.247 1.00 0.00 N ATOM 550 CA LEU A 34 5.553 4.871 3.333 1.00 0.00 C ATOM 551 C LEU A 34 4.328 5.429 2.604 1.00 0.00 C ATOM 552 O LEU A 34 3.876 4.884 1.618 1.00 0.00 O ATOM 553 CB LEU A 34 5.144 3.718 4.254 1.00 0.00 C ATOM 554 CG LEU A 34 5.598 2.389 3.646 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.583 1.305 4.725 1.00 0.00 C ATOM 556 CD2 LEU A 34 4.647 1.993 2.514 1.00 0.00 C ATOM 0 H LEU A 34 5.934 5.746 5.239 1.00 0.00 H new ATOM 0 HA LEU A 34 6.267 4.555 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.591 3.850 5.239 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.063 3.716 4.392 1.00 0.00 H new ATOM 0 HG LEU A 34 6.608 2.497 3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.906 0.358 4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.260 1.586 5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.572 1.198 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.971 1.046 2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.637 1.885 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.655 2.765 1.745 1.00 0.00 H new ATOM 568 N SER A 35 3.777 6.505 3.100 1.00 0.00 N ATOM 569 CA SER A 35 2.568 7.097 2.459 1.00 0.00 C ATOM 570 C SER A 35 2.962 8.093 1.358 1.00 0.00 C ATOM 571 O SER A 35 2.423 8.074 0.271 1.00 0.00 O ATOM 572 CB SER A 35 1.847 7.819 3.588 1.00 0.00 C ATOM 573 OG SER A 35 2.460 9.083 3.809 1.00 0.00 O ATOM 0 H SER A 35 4.114 7.001 3.925 1.00 0.00 H new ATOM 0 HA SER A 35 1.947 6.338 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.795 7.952 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.883 7.221 4.498 1.00 0.00 H new ATOM 0 HG SER A 35 3.106 9.010 4.542 1.00 0.00 H new ATOM 579 N LYS A 36 3.874 8.984 1.640 1.00 0.00 N ATOM 580 CA LYS A 36 4.268 10.000 0.618 1.00 0.00 C ATOM 581 C LYS A 36 5.287 9.422 -0.372 1.00 0.00 C ATOM 582 O LYS A 36 5.508 9.969 -1.434 1.00 0.00 O ATOM 583 CB LYS A 36 4.894 11.141 1.419 1.00 0.00 C ATOM 584 CG LYS A 36 3.802 11.877 2.197 1.00 0.00 C ATOM 585 CD LYS A 36 4.307 12.198 3.606 1.00 0.00 C ATOM 586 CE LYS A 36 5.328 13.335 3.536 1.00 0.00 C ATOM 587 NZ LYS A 36 4.579 14.492 2.970 1.00 0.00 N ATOM 0 H LYS A 36 4.363 9.053 2.532 1.00 0.00 H new ATOM 0 HA LYS A 36 3.414 10.327 0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.643 10.749 2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.406 11.831 0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.528 12.796 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.903 11.263 2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.473 12.483 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.762 11.313 4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.727 13.568 4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.175 13.066 2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.912 15.372 3.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.738 14.540 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.563 14.373 3.158 1.00 0.00 H new ATOM 601 N ARG A 37 5.917 8.333 -0.034 1.00 0.00 N ATOM 602 CA ARG A 37 6.928 7.745 -0.963 1.00 0.00 C ATOM 603 C ARG A 37 6.240 6.998 -2.103 1.00 0.00 C ATOM 604 O ARG A 37 6.840 6.703 -3.116 1.00 0.00 O ATOM 605 CB ARG A 37 7.745 6.780 -0.103 1.00 0.00 C ATOM 606 CG ARG A 37 6.915 5.530 0.202 1.00 0.00 C ATOM 607 CD ARG A 37 7.807 4.292 0.108 1.00 0.00 C ATOM 608 NE ARG A 37 7.658 3.819 -1.297 1.00 0.00 N ATOM 609 CZ ARG A 37 8.502 4.209 -2.212 1.00 0.00 C ATOM 610 NH1 ARG A 37 9.772 4.311 -1.928 1.00 0.00 N ATOM 611 NH2 ARG A 37 8.078 4.493 -3.413 1.00 0.00 N ATOM 0 H ARG A 37 5.779 7.825 0.840 1.00 0.00 H new ATOM 0 HA ARG A 37 7.553 8.510 -1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.662 6.502 -0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.041 7.267 0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.480 5.603 1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.087 5.449 -0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.845 4.535 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.496 3.526 0.818 1.00 0.00 H new ATOM 0 HE ARG A 37 6.895 3.189 -1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.105 4.086 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.432 4.616 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.086 4.410 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.738 4.798 -4.128 1.00 0.00 H new ATOM 625 N VAL A 38 4.987 6.702 -1.949 1.00 0.00 N ATOM 626 CA VAL A 38 4.255 5.982 -3.033 1.00 0.00 C ATOM 627 C VAL A 38 3.235 6.915 -3.683 1.00 0.00 C ATOM 628 O VAL A 38 2.625 6.589 -4.683 1.00 0.00 O ATOM 629 CB VAL A 38 3.559 4.790 -2.353 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.482 3.571 -2.396 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.238 5.127 -0.892 1.00 0.00 C ATOM 0 H VAL A 38 4.432 6.924 -1.122 1.00 0.00 H new ATOM 0 HA VAL A 38 4.925 5.643 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 38 2.631 4.573 -2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.991 2.725 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.704 3.319 -3.433 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.410 3.798 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.746 4.276 -0.422 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.162 5.352 -0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.578 5.994 -0.855 1.00 0.00 H new ATOM 641 N GLY A 39 3.070 8.087 -3.140 1.00 0.00 N ATOM 642 CA GLY A 39 2.118 9.064 -3.740 1.00 0.00 C ATOM 643 C GLY A 39 0.723 8.891 -3.133 1.00 0.00 C ATOM 644 O GLY A 39 -0.274 8.938 -3.827 1.00 0.00 O ATOM 0 H GLY A 39 3.554 8.413 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.473 10.080 -3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.072 8.921 -4.820 1.00 0.00 H new ATOM 648 N LEU A 40 0.636 8.712 -1.843 1.00 0.00 N ATOM 649 CA LEU A 40 -0.707 8.564 -1.201 1.00 0.00 C ATOM 650 C LEU A 40 -0.660 9.014 0.248 1.00 0.00 C ATOM 651 O LEU A 40 0.392 9.103 0.849 1.00 0.00 O ATOM 652 CB LEU A 40 -1.028 7.071 -1.252 1.00 0.00 C ATOM 653 CG LEU A 40 0.218 6.268 -0.902 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.091 5.314 0.260 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.655 5.461 -2.121 1.00 0.00 C ATOM 0 H LEU A 40 1.431 8.662 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.455 9.169 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.831 6.837 -0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.381 6.798 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 40 1.017 6.947 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.803 4.741 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.405 5.890 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.890 4.632 -0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.547 4.885 -1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.146 4.783 -2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.877 6.139 -2.945 1.00 0.00 H new ATOM 667 N SER A 41 -1.795 9.243 0.834 1.00 0.00 N ATOM 668 CA SER A 41 -1.818 9.619 2.265 1.00 0.00 C ATOM 669 C SER A 41 -1.460 8.406 3.092 1.00 0.00 C ATOM 670 O SER A 41 -1.526 7.290 2.615 1.00 0.00 O ATOM 671 CB SER A 41 -3.251 10.054 2.549 1.00 0.00 C ATOM 672 OG SER A 41 -3.319 11.474 2.565 1.00 0.00 O ATOM 0 H SER A 41 -2.708 9.186 0.383 1.00 0.00 H new ATOM 0 HA SER A 41 -1.111 10.413 2.505 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.921 9.655 1.788 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.582 9.652 3.507 1.00 0.00 H new ATOM 0 HG SER A 41 -4.240 11.755 2.746 1.00 0.00 H new ATOM 678 N PRO A 42 -1.069 8.652 4.291 1.00 0.00 N ATOM 679 CA PRO A 42 -0.669 7.555 5.170 1.00 0.00 C ATOM 680 C PRO A 42 -1.894 6.781 5.658 1.00 0.00 C ATOM 681 O PRO A 42 -1.975 5.581 5.494 1.00 0.00 O ATOM 682 CB PRO A 42 0.042 8.252 6.316 1.00 0.00 C ATOM 683 CG PRO A 42 -0.523 9.640 6.342 1.00 0.00 C ATOM 684 CD PRO A 42 -0.964 9.962 4.935 1.00 0.00 C ATOM 0 HA PRO A 42 -0.035 6.819 4.676 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.134 7.737 7.260 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.120 8.269 6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.363 9.702 7.033 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.225 10.355 6.685 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.918 10.489 4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.242 10.601 4.426 1.00 0.00 H new ATOM 692 N THR A 43 -2.852 7.453 6.242 1.00 0.00 N ATOM 693 CA THR A 43 -4.072 6.738 6.725 1.00 0.00 C ATOM 694 C THR A 43 -4.416 5.588 5.766 1.00 0.00 C ATOM 695 O THR A 43 -4.515 4.449 6.178 1.00 0.00 O ATOM 696 CB THR A 43 -5.179 7.801 6.739 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.171 8.468 7.993 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.541 7.136 6.525 1.00 0.00 C ATOM 0 H THR A 43 -2.844 8.460 6.405 1.00 0.00 H new ATOM 0 HA THR A 43 -3.937 6.294 7.711 1.00 0.00 H new ATOM 0 HB THR A 43 -5.001 8.519 5.938 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.875 9.149 8.006 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.323 7.896 6.536 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.548 6.622 5.564 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.724 6.416 7.323 1.00 0.00 H new ATOM 706 N PRO A 44 -4.550 5.923 4.508 1.00 0.00 N ATOM 707 CA PRO A 44 -4.838 4.899 3.484 1.00 0.00 C ATOM 708 C PRO A 44 -3.579 4.086 3.195 1.00 0.00 C ATOM 709 O PRO A 44 -3.625 2.878 3.094 1.00 0.00 O ATOM 710 CB PRO A 44 -5.248 5.710 2.262 1.00 0.00 C ATOM 711 CG PRO A 44 -4.595 7.047 2.448 1.00 0.00 C ATOM 712 CD PRO A 44 -4.455 7.269 3.937 1.00 0.00 C ATOM 0 HA PRO A 44 -5.607 4.189 3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.914 5.232 1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.332 5.806 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.620 7.071 1.962 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.196 7.836 1.996 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.503 7.740 4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.241 7.921 4.319 1.00 0.00 H new ATOM 720 N CYS A 45 -2.442 4.736 3.086 1.00 0.00 N ATOM 721 CA CYS A 45 -1.184 3.977 2.838 1.00 0.00 C ATOM 722 C CYS A 45 -1.217 2.696 3.653 1.00 0.00 C ATOM 723 O CYS A 45 -1.028 1.612 3.138 1.00 0.00 O ATOM 724 CB CYS A 45 -0.061 4.893 3.317 1.00 0.00 C ATOM 725 SG CYS A 45 1.528 4.046 3.138 1.00 0.00 S ATOM 0 H CYS A 45 -2.336 5.748 3.158 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.050 3.703 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.060 5.817 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.222 5.169 4.359 1.00 0.00 H new ATOM 0 HG CYS A 45 2.150 4.506 2.093 1.00 0.00 H new ATOM 731 N LEU A 46 -1.529 2.805 4.914 1.00 0.00 N ATOM 732 CA LEU A 46 -1.657 1.588 5.745 1.00 0.00 C ATOM 733 C LEU A 46 -2.688 0.684 5.108 1.00 0.00 C ATOM 734 O LEU A 46 -2.431 -0.463 4.813 1.00 0.00 O ATOM 735 CB LEU A 46 -2.147 2.085 7.100 1.00 0.00 C ATOM 736 CG LEU A 46 -1.071 2.962 7.726 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.506 4.426 7.678 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.851 2.541 9.178 1.00 0.00 C ATOM 0 H LEU A 46 -1.700 3.685 5.400 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.726 1.029 5.841 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.071 2.650 6.982 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.371 1.241 7.752 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.142 2.845 7.169 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.733 5.050 8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.658 4.727 6.641 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.437 4.547 8.231 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.081 3.169 9.626 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.781 2.655 9.735 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.534 1.499 9.211 1.00 0.00 H new ATOM 750 N GLU A 47 -3.848 1.212 4.843 1.00 0.00 N ATOM 751 CA GLU A 47 -4.892 0.403 4.173 1.00 0.00 C ATOM 752 C GLU A 47 -4.248 -0.403 3.044 1.00 0.00 C ATOM 753 O GLU A 47 -4.536 -1.570 2.849 1.00 0.00 O ATOM 754 CB GLU A 47 -5.885 1.419 3.611 1.00 0.00 C ATOM 755 CG GLU A 47 -7.245 1.232 4.285 1.00 0.00 C ATOM 756 CD GLU A 47 -8.357 1.627 3.312 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.496 0.962 2.300 1.00 0.00 O ATOM 758 OE2 GLU A 47 -9.051 2.590 3.596 1.00 0.00 O ATOM 0 H GLU A 47 -4.116 2.171 5.063 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.382 -0.301 4.846 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.520 2.432 3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.981 1.291 2.533 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.370 0.194 4.594 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.303 1.842 5.186 1.00 0.00 H new ATOM 765 N ARG A 48 -3.349 0.212 2.319 1.00 0.00 N ATOM 766 CA ARG A 48 -2.651 -0.508 1.220 1.00 0.00 C ATOM 767 C ARG A 48 -1.645 -1.498 1.810 1.00 0.00 C ATOM 768 O ARG A 48 -1.670 -2.678 1.517 1.00 0.00 O ATOM 769 CB ARG A 48 -1.928 0.584 0.427 1.00 0.00 C ATOM 770 CG ARG A 48 -2.908 1.717 0.108 1.00 0.00 C ATOM 771 CD ARG A 48 -3.490 1.506 -1.290 1.00 0.00 C ATOM 772 NE ARG A 48 -4.964 1.469 -1.090 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.764 1.729 -2.088 1.00 0.00 C ATOM 774 NH1 ARG A 48 -5.543 2.767 -2.847 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.785 0.952 -2.325 1.00 0.00 N ATOM 0 H ARG A 48 -3.070 1.185 2.444 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.336 -1.078 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.086 0.969 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.522 0.170 -0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.708 1.739 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.398 2.679 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.203 2.314 -1.963 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.128 0.578 -1.733 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.349 1.241 -0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.745 3.375 -2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.168 2.971 -3.627 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.958 0.141 -1.730 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.410 1.155 -3.105 1.00 0.00 H new ATOM 789 N VAL A 49 -0.771 -1.028 2.659 1.00 0.00 N ATOM 790 CA VAL A 49 0.218 -1.945 3.286 1.00 0.00 C ATOM 791 C VAL A 49 -0.515 -3.078 4.006 1.00 0.00 C ATOM 792 O VAL A 49 -0.152 -4.233 3.898 1.00 0.00 O ATOM 793 CB VAL A 49 0.991 -1.071 4.284 1.00 0.00 C ATOM 794 CG1 VAL A 49 1.256 -1.862 5.570 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.325 -0.655 3.664 1.00 0.00 C ATOM 0 H VAL A 49 -0.701 -0.051 2.944 1.00 0.00 H new ATOM 0 HA VAL A 49 0.885 -2.408 2.559 1.00 0.00 H new ATOM 0 HB VAL A 49 0.401 -0.186 4.520 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.805 -1.237 6.275 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.307 -2.163 6.014 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.845 -2.749 5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.877 -0.034 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.910 -1.544 3.429 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.141 -0.090 2.750 1.00 0.00 H new ATOM 805 N ARG A 50 -1.555 -2.761 4.727 1.00 0.00 N ATOM 806 CA ARG A 50 -2.314 -3.827 5.432 1.00 0.00 C ATOM 807 C ARG A 50 -2.653 -4.932 4.446 1.00 0.00 C ATOM 808 O ARG A 50 -2.412 -6.097 4.692 1.00 0.00 O ATOM 809 CB ARG A 50 -3.586 -3.152 5.946 1.00 0.00 C ATOM 810 CG ARG A 50 -3.215 -1.906 6.760 1.00 0.00 C ATOM 811 CD ARG A 50 -3.296 -2.222 8.255 1.00 0.00 C ATOM 812 NE ARG A 50 -4.603 -2.916 8.439 1.00 0.00 N ATOM 813 CZ ARG A 50 -5.696 -2.391 7.953 1.00 0.00 C ATOM 814 NH1 ARG A 50 -5.762 -1.106 7.735 1.00 0.00 N ATOM 815 NH2 ARG A 50 -6.722 -3.152 7.685 1.00 0.00 N ATOM 0 H ARG A 50 -1.909 -1.813 4.857 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.749 -4.275 6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.226 -2.874 5.109 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.154 -3.847 6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.208 -1.578 6.502 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.890 -1.086 6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.466 -2.856 8.569 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.246 -1.312 8.853 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.644 -3.801 8.945 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.960 -0.511 7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.616 -0.696 7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.670 -4.156 7.855 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.576 -2.742 7.306 1.00 0.00 H new ATOM 829 N ARG A 51 -3.171 -4.572 3.311 1.00 0.00 N ATOM 830 CA ARG A 51 -3.481 -5.597 2.283 1.00 0.00 C ATOM 831 C ARG A 51 -2.247 -6.474 2.072 1.00 0.00 C ATOM 832 O ARG A 51 -2.341 -7.678 1.931 1.00 0.00 O ATOM 833 CB ARG A 51 -3.813 -4.801 1.014 1.00 0.00 C ATOM 834 CG ARG A 51 -3.310 -5.556 -0.220 1.00 0.00 C ATOM 835 CD ARG A 51 -3.844 -6.990 -0.195 1.00 0.00 C ATOM 836 NE ARG A 51 -4.925 -7.013 -1.216 1.00 0.00 N ATOM 837 CZ ARG A 51 -5.470 -8.146 -1.563 1.00 0.00 C ATOM 838 NH1 ARG A 51 -4.761 -9.243 -1.548 1.00 0.00 N ATOM 839 NH2 ARG A 51 -6.723 -8.185 -1.925 1.00 0.00 N ATOM 0 H ARG A 51 -3.394 -3.612 3.050 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.306 -6.252 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.890 -4.646 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.351 -3.815 1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.639 -5.050 -1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.220 -5.563 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.059 -7.708 -0.434 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.226 -7.252 0.791 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.240 -6.143 -1.645 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.782 -9.213 -1.265 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.187 -10.129 -1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.277 -7.329 -1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.148 -9.072 -2.196 1.00 0.00 H new ATOM 853 N LEU A 52 -1.084 -5.877 2.081 1.00 0.00 N ATOM 854 CA LEU A 52 0.163 -6.671 1.911 1.00 0.00 C ATOM 855 C LEU A 52 0.412 -7.515 3.164 1.00 0.00 C ATOM 856 O LEU A 52 1.135 -8.492 3.135 1.00 0.00 O ATOM 857 CB LEU A 52 1.273 -5.637 1.731 1.00 0.00 C ATOM 858 CG LEU A 52 1.050 -4.871 0.425 1.00 0.00 C ATOM 859 CD1 LEU A 52 2.129 -3.798 0.269 1.00 0.00 C ATOM 860 CD2 LEU A 52 1.125 -5.844 -0.753 1.00 0.00 C ATOM 0 H LEU A 52 -0.946 -4.873 2.199 1.00 0.00 H new ATOM 0 HA LEU A 52 0.110 -7.356 1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.281 -4.946 2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.245 -6.130 1.714 1.00 0.00 H new ATOM 0 HG LEU A 52 0.069 -4.397 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.969 -3.253 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.077 -3.105 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.111 -4.270 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.966 -5.301 -1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.107 -6.318 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.356 -6.608 -0.643 1.00 0.00 H new ATOM 872 N GLU A 53 -0.190 -7.147 4.264 1.00 0.00 N ATOM 873 CA GLU A 53 0.000 -7.927 5.519 1.00 0.00 C ATOM 874 C GLU A 53 -0.858 -9.193 5.485 1.00 0.00 C ATOM 875 O GLU A 53 -0.368 -10.293 5.647 1.00 0.00 O ATOM 876 CB GLU A 53 -0.471 -6.995 6.638 1.00 0.00 C ATOM 877 CG GLU A 53 0.733 -6.539 7.464 1.00 0.00 C ATOM 878 CD GLU A 53 0.293 -6.273 8.905 1.00 0.00 C ATOM 879 OE1 GLU A 53 -0.519 -5.384 9.102 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.775 -6.965 9.787 1.00 0.00 O ATOM 0 H GLU A 53 -0.806 -6.338 4.346 1.00 0.00 H new ATOM 0 HA GLU A 53 1.034 -8.243 5.658 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.983 -6.131 6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.189 -7.510 7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.510 -7.303 7.445 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.163 -5.636 7.031 1.00 0.00 H new ATOM 887 N ARG A 54 -2.136 -9.043 5.275 1.00 0.00 N ATOM 888 CA ARG A 54 -3.032 -10.235 5.227 1.00 0.00 C ATOM 889 C ARG A 54 -2.395 -11.345 4.387 1.00 0.00 C ATOM 890 O ARG A 54 -2.321 -12.485 4.800 1.00 0.00 O ATOM 891 CB ARG A 54 -4.314 -9.736 4.563 1.00 0.00 C ATOM 892 CG ARG A 54 -5.226 -9.116 5.621 1.00 0.00 C ATOM 893 CD ARG A 54 -6.013 -7.958 5.003 1.00 0.00 C ATOM 894 NE ARG A 54 -6.923 -8.599 4.014 1.00 0.00 N ATOM 895 CZ ARG A 54 -8.150 -8.887 4.350 1.00 0.00 C ATOM 896 NH1 ARG A 54 -8.969 -7.935 4.707 1.00 0.00 N ATOM 897 NH2 ARG A 54 -8.560 -10.125 4.327 1.00 0.00 N ATOM 0 H ARG A 54 -2.600 -8.146 5.134 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.217 -10.652 6.217 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.076 -9.000 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.824 -10.561 4.066 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.912 -9.868 6.011 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.633 -8.758 6.463 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.575 -7.413 5.761 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.348 -7.241 4.522 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.587 -8.813 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.649 -6.967 4.723 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.929 -8.160 4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.921 -10.869 4.046 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.520 -10.349 4.590 1.00 0.00 H new ATOM 911 N GLN A 55 -1.934 -11.019 3.210 1.00 0.00 N ATOM 912 CA GLN A 55 -1.304 -12.057 2.343 1.00 0.00 C ATOM 913 C GLN A 55 0.049 -12.481 2.919 1.00 0.00 C ATOM 914 O GLN A 55 0.714 -13.352 2.394 1.00 0.00 O ATOM 915 CB GLN A 55 -1.121 -11.382 0.984 1.00 0.00 C ATOM 916 CG GLN A 55 -0.277 -10.119 1.149 1.00 0.00 C ATOM 917 CD GLN A 55 0.137 -9.598 -0.230 1.00 0.00 C ATOM 918 OE1 GLN A 55 1.108 -8.731 -0.321 1.00 0.00 O flip ATOM 919 NE2 GLN A 55 -0.428 -9.985 -1.232 1.00 0.00 N flip ATOM 0 H GLN A 55 -1.966 -10.081 2.811 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.913 -12.958 2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.636 -12.067 0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.092 -11.130 0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.845 -9.356 1.682 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.607 -10.335 1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.187 -10.663 -1.160 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -0.144 -9.633 -2.146 1.00 0.00 H new ATOM 928 N GLY A 56 0.455 -11.879 4.002 1.00 0.00 N ATOM 929 CA GLY A 56 1.757 -12.253 4.620 1.00 0.00 C ATOM 930 C GLY A 56 2.908 -11.674 3.796 1.00 0.00 C ATOM 931 O GLY A 56 3.685 -12.398 3.204 1.00 0.00 O ATOM 0 H GLY A 56 -0.059 -11.143 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.805 -11.878 5.642 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.846 -13.338 4.674 1.00 0.00 H new ATOM 935 N PHE A 57 3.032 -10.376 3.760 1.00 0.00 N ATOM 936 CA PHE A 57 4.145 -9.758 2.983 1.00 0.00 C ATOM 937 C PHE A 57 4.697 -8.542 3.730 1.00 0.00 C ATOM 938 O PHE A 57 5.485 -7.782 3.202 1.00 0.00 O ATOM 939 CB PHE A 57 3.516 -9.331 1.655 1.00 0.00 C ATOM 940 CG PHE A 57 4.592 -9.204 0.592 1.00 0.00 C ATOM 941 CD1 PHE A 57 5.933 -9.483 0.903 1.00 0.00 C ATOM 942 CD2 PHE A 57 4.246 -8.811 -0.707 1.00 0.00 C ATOM 943 CE1 PHE A 57 6.920 -9.370 -0.085 1.00 0.00 C ATOM 944 CE2 PHE A 57 5.234 -8.696 -1.692 1.00 0.00 C ATOM 945 CZ PHE A 57 6.570 -8.978 -1.381 1.00 0.00 C ATOM 0 H PHE A 57 2.413 -9.718 4.233 1.00 0.00 H new ATOM 0 HA PHE A 57 4.977 -10.447 2.835 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.770 -10.062 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 57 2.999 -8.379 1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.203 -9.785 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 57 3.216 -8.596 -0.949 1.00 0.00 H new ATOM 0 HE1 PHE A 57 7.951 -9.586 0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.966 -8.390 -2.692 1.00 0.00 H new ATOM 0 HZ PHE A 57 7.331 -8.893 -2.143 1.00 0.00 H new ATOM 955 N ILE A 58 4.290 -8.353 4.954 1.00 0.00 N ATOM 956 CA ILE A 58 4.790 -7.186 5.735 1.00 0.00 C ATOM 957 C ILE A 58 5.171 -7.619 7.149 1.00 0.00 C ATOM 958 O ILE A 58 5.420 -6.801 8.012 1.00 0.00 O ATOM 959 CB ILE A 58 3.627 -6.195 5.771 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.905 -6.197 4.420 1.00 0.00 C ATOM 961 CG2 ILE A 58 4.170 -4.798 6.048 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.829 -5.608 3.350 1.00 0.00 C ATOM 0 H ILE A 58 3.632 -8.956 5.448 1.00 0.00 H new ATOM 0 HA ILE A 58 5.681 -6.746 5.287 1.00 0.00 H new ATOM 0 HB ILE A 58 2.927 -6.484 6.555 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.618 -7.213 4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.987 -5.613 4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.345 -4.086 6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.686 -4.792 7.008 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.867 -4.516 5.259 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.318 -5.608 2.387 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.093 -4.586 3.620 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.735 -6.210 3.280 1.00 0.00 H new