USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 396 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 31 ASN : amide:sc= -4.91! C(o=-4.9!,f=-17!) USER MOD Single : A 18 ASN : amide:sc= -0.202 K(o=-0.2,f=-1.7!) USER MOD Single : A 21 ASN : amide:sc= -0.0489 K(o=-0.049,f=-0.58!) USER MOD Single : A 24 GLN : amide:sc= -4.7! C(o=-4.7!,f=-9!) USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= -1.64 (180deg=-3.16!) USER MOD Single : A 35 SER OG : rot -99:sc= 0.697 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 114:sc= -5.26! USER MOD Single : A 55 GLN : amide:sc= -0.305 K(o=-0.3,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -2.749 -3.541 -6.022 1.00 0.78 N ATOM 202 CA ASP A 13 -2.947 -2.083 -6.261 1.00 0.63 C ATOM 203 C ASP A 13 -1.599 -1.383 -6.371 1.00 0.50 C ATOM 204 O ASP A 13 -0.662 -1.690 -5.661 1.00 0.54 O ATOM 205 CB ASP A 13 -3.730 -1.574 -5.050 1.00 0.76 C ATOM 206 CG ASP A 13 -5.115 -1.109 -5.501 1.00 1.15 C ATOM 207 OD1 ASP A 13 -5.997 -1.946 -5.598 1.00 1.83 O ATOM 208 OD2 ASP A 13 -5.271 0.076 -5.742 1.00 1.74 O ATOM 0 HA ASP A 13 -3.481 -1.887 -7.191 1.00 0.63 H new ATOM 0 HB2 ASP A 13 -3.824 -2.364 -4.305 1.00 0.76 H new ATOM 0 HB3 ASP A 13 -3.194 -0.751 -4.576 1.00 0.76 H new ATOM 213 N ARG A 14 -1.494 -0.451 -7.273 1.00 0.45 N ATOM 214 CA ARG A 14 -0.206 0.262 -7.454 1.00 0.43 C ATOM 215 C ARG A 14 0.369 0.690 -6.100 1.00 0.33 C ATOM 216 O ARG A 14 1.567 0.753 -5.918 1.00 0.40 O ATOM 217 CB ARG A 14 -0.541 1.488 -8.309 1.00 0.55 C ATOM 218 CG ARG A 14 -1.130 1.042 -9.651 1.00 1.16 C ATOM 219 CD ARG A 14 -0.187 0.036 -10.314 1.00 1.33 C ATOM 220 NE ARG A 14 -0.224 0.370 -11.764 1.00 1.90 N ATOM 221 CZ ARG A 14 0.465 -0.344 -12.611 1.00 2.30 C ATOM 222 NH1 ARG A 14 1.760 -0.433 -12.484 1.00 2.83 N ATOM 223 NH2 ARG A 14 -0.143 -0.972 -13.581 1.00 2.75 N ATOM 0 H ARG A 14 -2.247 -0.153 -7.893 1.00 0.45 H new ATOM 0 HA ARG A 14 0.545 -0.370 -7.927 1.00 0.43 H new ATOM 0 HB2 ARG A 14 -1.252 2.125 -7.784 1.00 0.55 H new ATOM 0 HB3 ARG A 14 0.357 2.083 -8.476 1.00 0.55 H new ATOM 0 HG2 ARG A 14 -2.110 0.591 -9.498 1.00 1.16 H new ATOM 0 HG3 ARG A 14 -1.274 1.905 -10.302 1.00 1.16 H new ATOM 0 HD2 ARG A 14 0.824 0.121 -9.915 1.00 1.33 H new ATOM 0 HD3 ARG A 14 -0.515 -0.988 -10.137 1.00 1.33 H new ATOM 0 HE ARG A 14 -0.786 1.154 -12.094 1.00 1.90 H new ATOM 0 HH11 ARG A 14 2.233 0.055 -11.723 1.00 2.83 H new ATOM 0 HH12 ARG A 14 2.300 -0.991 -13.145 1.00 2.83 H new ATOM 0 HH21 ARG A 14 -1.156 -0.904 -13.676 1.00 2.75 H new ATOM 0 HH22 ARG A 14 0.395 -1.530 -14.243 1.00 2.75 H new ATOM 237 N ILE A 15 -0.476 0.991 -5.153 1.00 0.24 N ATOM 238 CA ILE A 15 0.022 1.431 -3.817 1.00 0.20 C ATOM 239 C ILE A 15 0.678 0.279 -3.052 1.00 0.19 C ATOM 240 O ILE A 15 1.649 0.472 -2.351 1.00 0.30 O ATOM 241 CB ILE A 15 -1.213 1.931 -3.071 1.00 0.30 C ATOM 242 CG1 ILE A 15 -2.052 2.832 -3.989 1.00 0.44 C ATOM 243 CG2 ILE A 15 -0.760 2.737 -1.857 1.00 0.41 C ATOM 244 CD1 ILE A 15 -1.136 3.786 -4.760 1.00 0.47 C ATOM 0 H ILE A 15 -1.491 0.952 -5.246 1.00 0.24 H new ATOM 0 HA ILE A 15 0.786 2.202 -3.917 1.00 0.20 H new ATOM 0 HB ILE A 15 -1.817 1.080 -2.757 1.00 0.30 H new ATOM 0 HG12 ILE A 15 -2.626 2.222 -4.686 1.00 0.44 H new ATOM 0 HG13 ILE A 15 -2.770 3.401 -3.398 1.00 0.44 H new ATOM 0 HG21 ILE A 15 -1.633 3.100 -1.315 1.00 0.41 H new ATOM 0 HG22 ILE A 15 -0.164 2.103 -1.201 1.00 0.41 H new ATOM 0 HG23 ILE A 15 -0.159 3.585 -2.187 1.00 0.41 H new ATOM 0 HD11 ILE A 15 -1.737 4.422 -5.409 1.00 0.47 H new ATOM 0 HD12 ILE A 15 -0.582 4.407 -4.056 1.00 0.47 H new ATOM 0 HD13 ILE A 15 -0.436 3.209 -5.364 1.00 0.47 H new ATOM 256 N ASP A 16 0.158 -0.906 -3.160 1.00 0.24 N ATOM 257 CA ASP A 16 0.761 -2.042 -2.409 1.00 0.29 C ATOM 258 C ASP A 16 2.075 -2.502 -3.050 1.00 0.29 C ATOM 259 O ASP A 16 3.093 -2.586 -2.393 1.00 0.38 O ATOM 260 CB ASP A 16 -0.286 -3.152 -2.472 1.00 0.35 C ATOM 261 CG ASP A 16 -1.574 -2.670 -1.804 1.00 0.52 C ATOM 262 OD1 ASP A 16 -1.479 -1.875 -0.885 1.00 1.24 O ATOM 263 OD2 ASP A 16 -2.635 -3.101 -2.226 1.00 1.25 O ATOM 0 H ASP A 16 -0.654 -1.140 -3.731 1.00 0.24 H new ATOM 0 HA ASP A 16 1.009 -1.761 -1.385 1.00 0.29 H new ATOM 0 HB2 ASP A 16 -0.481 -3.425 -3.509 1.00 0.35 H new ATOM 0 HB3 ASP A 16 0.085 -4.046 -1.971 1.00 0.35 H new ATOM 268 N ARG A 17 2.065 -2.821 -4.315 1.00 0.35 N ATOM 269 CA ARG A 17 3.325 -3.297 -4.957 1.00 0.41 C ATOM 270 C ARG A 17 4.439 -2.273 -4.808 1.00 0.37 C ATOM 271 O ARG A 17 5.549 -2.599 -4.441 1.00 0.42 O ATOM 272 CB ARG A 17 2.988 -3.527 -6.428 1.00 0.51 C ATOM 273 CG ARG A 17 2.486 -2.232 -7.058 1.00 1.07 C ATOM 274 CD ARG A 17 1.981 -2.534 -8.468 1.00 1.26 C ATOM 275 NE ARG A 17 3.058 -2.047 -9.373 1.00 1.71 N ATOM 276 CZ ARG A 17 3.439 -2.777 -10.386 1.00 1.95 C ATOM 277 NH1 ARG A 17 2.571 -3.512 -11.025 1.00 2.25 N ATOM 278 NH2 ARG A 17 4.689 -2.771 -10.759 1.00 2.40 N ATOM 0 H ARG A 17 1.250 -2.774 -4.927 1.00 0.35 H new ATOM 0 HA ARG A 17 3.686 -4.211 -4.485 1.00 0.41 H new ATOM 0 HB2 ARG A 17 3.871 -3.882 -6.960 1.00 0.51 H new ATOM 0 HB3 ARG A 17 2.228 -4.303 -6.518 1.00 0.51 H new ATOM 0 HG2 ARG A 17 1.686 -1.804 -6.454 1.00 1.07 H new ATOM 0 HG3 ARG A 17 3.288 -1.494 -7.094 1.00 1.07 H new ATOM 0 HD2 ARG A 17 1.803 -3.601 -8.604 1.00 1.26 H new ATOM 0 HD3 ARG A 17 1.038 -2.026 -8.667 1.00 1.26 H new ATOM 0 HE ARG A 17 3.498 -1.143 -9.202 1.00 1.71 H new ATOM 0 HH11 ARG A 17 1.594 -3.517 -10.733 1.00 2.25 H new ATOM 0 HH12 ARG A 17 2.870 -4.082 -11.816 1.00 2.25 H new ATOM 0 HH21 ARG A 17 5.368 -2.196 -10.259 1.00 2.40 H new ATOM 0 HH22 ARG A 17 4.988 -3.341 -11.550 1.00 2.40 H new ATOM 292 N ASN A 18 4.156 -1.044 -5.074 1.00 0.34 N ATOM 293 CA ASN A 18 5.214 -0.010 -4.928 1.00 0.34 C ATOM 294 C ASN A 18 5.588 0.101 -3.456 1.00 0.28 C ATOM 295 O ASN A 18 6.725 0.349 -3.107 1.00 0.32 O ATOM 296 CB ASN A 18 4.605 1.295 -5.441 1.00 0.39 C ATOM 297 CG ASN A 18 5.148 1.595 -6.840 1.00 1.11 C ATOM 298 OD1 ASN A 18 5.659 0.718 -7.507 1.00 1.99 O ATOM 299 ND2 ASN A 18 5.060 2.808 -7.315 1.00 1.54 N ATOM 0 H ASN A 18 3.246 -0.703 -5.385 1.00 0.34 H new ATOM 0 HA ASN A 18 6.119 -0.252 -5.486 1.00 0.34 H new ATOM 0 HB2 ASN A 18 3.518 1.215 -5.470 1.00 0.39 H new ATOM 0 HB3 ASN A 18 4.846 2.113 -4.762 1.00 0.39 H new ATOM 0 HD21 ASN A 18 5.420 3.019 -8.246 1.00 1.54 H new ATOM 0 HD22 ASN A 18 4.631 3.545 -6.755 1.00 1.54 H new ATOM 306 N ILE A 19 4.639 -0.108 -2.587 1.00 0.25 N ATOM 307 CA ILE A 19 4.950 -0.042 -1.139 1.00 0.27 C ATOM 308 C ILE A 19 5.830 -1.240 -0.775 1.00 0.29 C ATOM 309 O ILE A 19 6.753 -1.127 0.008 1.00 0.30 O ATOM 310 CB ILE A 19 3.596 -0.102 -0.427 1.00 0.32 C ATOM 311 CG1 ILE A 19 3.003 1.306 -0.348 1.00 0.32 C ATOM 312 CG2 ILE A 19 3.776 -0.647 0.990 1.00 0.41 C ATOM 313 CD1 ILE A 19 1.580 1.232 0.209 1.00 0.42 C ATOM 0 H ILE A 19 3.668 -0.320 -2.818 1.00 0.25 H new ATOM 0 HA ILE A 19 5.491 0.860 -0.854 1.00 0.27 H new ATOM 0 HB ILE A 19 2.928 -0.758 -0.985 1.00 0.32 H new ATOM 0 HG12 ILE A 19 3.622 1.937 0.290 1.00 0.32 H new ATOM 0 HG13 ILE A 19 2.994 1.764 -1.337 1.00 0.32 H new ATOM 0 HG21 ILE A 19 2.808 -0.687 1.490 1.00 0.41 H new ATOM 0 HG22 ILE A 19 4.202 -1.649 0.943 1.00 0.41 H new ATOM 0 HG23 ILE A 19 4.447 0.006 1.549 1.00 0.41 H new ATOM 0 HD11 ILE A 19 1.158 2.236 0.265 1.00 0.42 H new ATOM 0 HD12 ILE A 19 0.964 0.616 -0.446 1.00 0.42 H new ATOM 0 HD13 ILE A 19 1.602 0.792 1.206 1.00 0.42 H new ATOM 325 N LEU A 20 5.568 -2.383 -1.356 1.00 0.35 N ATOM 326 CA LEU A 20 6.416 -3.569 -1.056 1.00 0.42 C ATOM 327 C LEU A 20 7.811 -3.318 -1.624 1.00 0.37 C ATOM 328 O LEU A 20 8.814 -3.645 -1.020 1.00 0.38 O ATOM 329 CB LEU A 20 5.752 -4.740 -1.780 1.00 0.56 C ATOM 330 CG LEU A 20 4.532 -5.205 -0.989 1.00 0.37 C ATOM 331 CD1 LEU A 20 3.775 -6.261 -1.796 1.00 0.90 C ATOM 332 CD2 LEU A 20 4.985 -5.812 0.340 1.00 0.79 C ATOM 0 H LEU A 20 4.810 -2.543 -2.019 1.00 0.35 H new ATOM 0 HA LEU A 20 6.508 -3.768 0.012 1.00 0.42 H new ATOM 0 HB2 LEU A 20 5.454 -4.438 -2.784 1.00 0.56 H new ATOM 0 HB3 LEU A 20 6.460 -5.561 -1.891 1.00 0.56 H new ATOM 0 HG LEU A 20 3.879 -4.354 -0.797 1.00 0.37 H new ATOM 0 HD11 LEU A 20 2.904 -6.594 -1.232 1.00 0.90 H new ATOM 0 HD12 LEU A 20 3.452 -5.832 -2.744 1.00 0.90 H new ATOM 0 HD13 LEU A 20 4.430 -7.111 -1.987 1.00 0.90 H new ATOM 0 HD21 LEU A 20 4.113 -6.144 0.904 1.00 0.79 H new ATOM 0 HD22 LEU A 20 5.638 -6.663 0.147 1.00 0.79 H new ATOM 0 HD23 LEU A 20 5.527 -5.062 0.917 1.00 0.79 H new ATOM 344 N ASN A 21 7.877 -2.716 -2.786 1.00 0.38 N ATOM 345 CA ASN A 21 9.200 -2.415 -3.396 1.00 0.40 C ATOM 346 C ASN A 21 9.930 -1.401 -2.522 1.00 0.33 C ATOM 347 O ASN A 21 11.142 -1.399 -2.428 1.00 0.36 O ATOM 348 CB ASN A 21 8.873 -1.823 -4.768 1.00 0.47 C ATOM 349 CG ASN A 21 10.116 -1.870 -5.658 1.00 1.09 C ATOM 350 OD1 ASN A 21 11.225 -1.973 -5.171 1.00 1.84 O ATOM 351 ND2 ASN A 21 9.976 -1.801 -6.953 1.00 1.68 N ATOM 0 H ASN A 21 7.069 -2.422 -3.335 1.00 0.38 H new ATOM 0 HA ASN A 21 9.843 -3.290 -3.485 1.00 0.40 H new ATOM 0 HB2 ASN A 21 8.060 -2.382 -5.232 1.00 0.47 H new ATOM 0 HB3 ASN A 21 8.531 -0.794 -4.659 1.00 0.47 H new ATOM 0 HD21 ASN A 21 10.797 -1.833 -7.557 1.00 1.68 H new ATOM 0 HD22 ASN A 21 9.045 -1.715 -7.361 1.00 1.68 H new ATOM 358 N GLU A 22 9.193 -0.546 -1.867 1.00 0.28 N ATOM 359 CA GLU A 22 9.835 0.460 -0.980 1.00 0.27 C ATOM 360 C GLU A 22 10.207 -0.196 0.344 1.00 0.25 C ATOM 361 O GLU A 22 11.198 0.142 0.960 1.00 0.33 O ATOM 362 CB GLU A 22 8.782 1.546 -0.768 1.00 0.31 C ATOM 363 CG GLU A 22 8.788 2.504 -1.960 1.00 0.79 C ATOM 364 CD GLU A 22 7.349 2.795 -2.374 1.00 1.37 C ATOM 365 OE1 GLU A 22 6.477 2.650 -1.537 1.00 2.07 O ATOM 366 OE2 GLU A 22 7.146 3.154 -3.521 1.00 2.03 O ATOM 0 H GLU A 22 8.175 -0.502 -1.909 1.00 0.28 H new ATOM 0 HA GLU A 22 10.748 0.873 -1.408 1.00 0.27 H new ATOM 0 HB2 GLU A 22 7.796 1.094 -0.656 1.00 0.31 H new ATOM 0 HB3 GLU A 22 8.988 2.093 0.152 1.00 0.31 H new ATOM 0 HG2 GLU A 22 9.298 3.430 -1.695 1.00 0.79 H new ATOM 0 HG3 GLU A 22 9.337 2.065 -2.793 1.00 0.79 H new ATOM 373 N LEU A 23 9.429 -1.146 0.781 1.00 0.25 N ATOM 374 CA LEU A 23 9.761 -1.830 2.055 1.00 0.31 C ATOM 375 C LEU A 23 11.018 -2.671 1.845 1.00 0.34 C ATOM 376 O LEU A 23 11.908 -2.696 2.672 1.00 0.47 O ATOM 377 CB LEU A 23 8.556 -2.716 2.376 1.00 0.38 C ATOM 378 CG LEU A 23 7.676 -2.045 3.439 1.00 0.45 C ATOM 379 CD1 LEU A 23 8.476 -1.841 4.733 1.00 1.37 C ATOM 380 CD2 LEU A 23 7.182 -0.693 2.920 1.00 1.14 C ATOM 0 H LEU A 23 8.584 -1.475 0.313 1.00 0.25 H new ATOM 0 HA LEU A 23 9.957 -1.135 2.872 1.00 0.31 H new ATOM 0 HB2 LEU A 23 7.975 -2.894 1.471 1.00 0.38 H new ATOM 0 HB3 LEU A 23 8.895 -3.688 2.734 1.00 0.38 H new ATOM 0 HG LEU A 23 6.820 -2.687 3.648 1.00 0.45 H new ATOM 0 HD11 LEU A 23 7.843 -1.364 5.481 1.00 1.37 H new ATOM 0 HD12 LEU A 23 8.815 -2.807 5.107 1.00 1.37 H new ATOM 0 HD13 LEU A 23 9.339 -1.207 4.531 1.00 1.37 H new ATOM 0 HD21 LEU A 23 6.557 -0.219 3.677 1.00 1.14 H new ATOM 0 HD22 LEU A 23 8.037 -0.053 2.702 1.00 1.14 H new ATOM 0 HD23 LEU A 23 6.600 -0.843 2.011 1.00 1.14 H new ATOM 392 N GLN A 24 11.108 -3.339 0.726 1.00 0.32 N ATOM 393 CA GLN A 24 12.319 -4.154 0.448 1.00 0.39 C ATOM 394 C GLN A 24 13.525 -3.224 0.329 1.00 0.39 C ATOM 395 O GLN A 24 14.604 -3.527 0.797 1.00 0.46 O ATOM 396 CB GLN A 24 12.041 -4.857 -0.880 1.00 0.43 C ATOM 397 CG GLN A 24 13.344 -5.437 -1.431 1.00 0.95 C ATOM 398 CD GLN A 24 13.995 -6.327 -0.371 1.00 1.35 C ATOM 399 OE1 GLN A 24 14.270 -5.884 0.727 1.00 2.07 O ATOM 400 NE2 GLN A 24 14.255 -7.574 -0.656 1.00 1.95 N ATOM 0 H GLN A 24 10.396 -3.354 -0.004 1.00 0.32 H new ATOM 0 HA GLN A 24 12.534 -4.876 1.235 1.00 0.39 H new ATOM 0 HB2 GLN A 24 11.308 -5.651 -0.737 1.00 0.43 H new ATOM 0 HB3 GLN A 24 11.613 -4.153 -1.594 1.00 0.43 H new ATOM 0 HG2 GLN A 24 13.144 -6.015 -2.333 1.00 0.95 H new ATOM 0 HG3 GLN A 24 14.023 -4.632 -1.712 1.00 0.95 H new ATOM 0 HE21 GLN A 24 14.024 -7.945 -1.577 1.00 1.95 H new ATOM 0 HE22 GLN A 24 14.689 -8.177 0.043 1.00 1.95 H new ATOM 409 N LYS A 25 13.343 -2.075 -0.270 1.00 0.36 N ATOM 410 CA LYS A 25 14.471 -1.118 -0.384 1.00 0.43 C ATOM 411 C LYS A 25 14.641 -0.418 0.955 1.00 0.44 C ATOM 412 O LYS A 25 15.692 0.101 1.273 1.00 0.55 O ATOM 413 CB LYS A 25 14.054 -0.163 -1.517 1.00 0.48 C ATOM 414 CG LYS A 25 14.125 1.295 -1.061 1.00 1.35 C ATOM 415 CD LYS A 25 13.980 2.210 -2.276 1.00 1.51 C ATOM 416 CE LYS A 25 13.036 3.364 -1.937 1.00 1.67 C ATOM 417 NZ LYS A 25 13.298 4.393 -2.982 1.00 2.14 N ATOM 0 H LYS A 25 12.463 -1.764 -0.682 1.00 0.36 H new ATOM 0 HA LYS A 25 15.433 -1.574 -0.616 1.00 0.43 H new ATOM 0 HB2 LYS A 25 14.705 -0.310 -2.379 1.00 0.48 H new ATOM 0 HB3 LYS A 25 13.040 -0.397 -1.840 1.00 0.48 H new ATOM 0 HG2 LYS A 25 13.335 1.501 -0.339 1.00 1.35 H new ATOM 0 HG3 LYS A 25 15.073 1.485 -0.559 1.00 1.35 H new ATOM 0 HD2 LYS A 25 14.955 2.598 -2.570 1.00 1.51 H new ATOM 0 HD3 LYS A 25 13.592 1.646 -3.125 1.00 1.51 H new ATOM 0 HE2 LYS A 25 11.995 3.041 -1.953 1.00 1.67 H new ATOM 0 HE3 LYS A 25 13.233 3.755 -0.939 1.00 1.67 H new ATOM 0 HZ1 LYS A 25 12.422 4.917 -3.180 1.00 2.14 H new ATOM 0 HZ2 LYS A 25 14.028 5.053 -2.644 1.00 2.14 H new ATOM 0 HZ3 LYS A 25 13.627 3.928 -3.852 1.00 2.14 H new ATOM 431 N ASP A 26 13.617 -0.428 1.752 1.00 0.41 N ATOM 432 CA ASP A 26 13.724 0.208 3.081 1.00 0.49 C ATOM 433 C ASP A 26 12.966 -0.634 4.114 1.00 0.54 C ATOM 434 O ASP A 26 11.782 -0.456 4.323 1.00 0.78 O ATOM 435 CB ASP A 26 13.085 1.587 2.922 1.00 0.59 C ATOM 436 CG ASP A 26 14.180 2.652 2.864 1.00 0.83 C ATOM 437 OD1 ASP A 26 15.293 2.307 2.502 1.00 1.39 O ATOM 438 OD2 ASP A 26 13.889 3.793 3.182 1.00 1.52 O ATOM 0 H ASP A 26 12.713 -0.849 1.539 1.00 0.41 H new ATOM 0 HA ASP A 26 14.755 0.289 3.426 1.00 0.49 H new ATOM 0 HB2 ASP A 26 12.484 1.618 2.013 1.00 0.59 H new ATOM 0 HB3 ASP A 26 12.413 1.786 3.756 1.00 0.59 H new ATOM 443 N GLY A 27 13.635 -1.559 4.749 1.00 0.61 N ATOM 444 CA GLY A 27 12.948 -2.422 5.754 1.00 0.70 C ATOM 445 C GLY A 27 12.865 -1.705 7.103 1.00 0.77 C ATOM 446 O GLY A 27 12.576 -2.307 8.117 1.00 1.56 O ATOM 0 H GLY A 27 14.627 -1.754 4.615 1.00 0.61 H new ATOM 0 HA2 GLY A 27 11.946 -2.671 5.405 1.00 0.70 H new ATOM 0 HA3 GLY A 27 13.489 -3.362 5.867 1.00 0.70 H new ATOM 450 N ARG A 28 13.111 -0.424 7.129 1.00 0.73 N ATOM 451 CA ARG A 28 13.039 0.316 8.419 1.00 0.76 C ATOM 452 C ARG A 28 12.168 1.564 8.259 1.00 0.67 C ATOM 453 O ARG A 28 12.345 2.552 8.946 1.00 0.85 O ATOM 454 CB ARG A 28 14.484 0.703 8.738 1.00 0.89 C ATOM 455 CG ARG A 28 15.029 1.602 7.629 1.00 1.51 C ATOM 456 CD ARG A 28 15.811 0.756 6.623 1.00 1.70 C ATOM 457 NE ARG A 28 17.230 0.858 7.062 1.00 2.43 N ATOM 458 CZ ARG A 28 18.192 0.563 6.232 1.00 2.89 C ATOM 459 NH1 ARG A 28 18.105 0.917 4.980 1.00 3.64 N ATOM 460 NH2 ARG A 28 19.242 -0.086 6.656 1.00 3.09 N ATOM 0 H ARG A 28 13.358 0.140 6.316 1.00 0.73 H new ATOM 0 HA ARG A 28 12.596 -0.281 9.216 1.00 0.76 H new ATOM 0 HB2 ARG A 28 14.530 1.221 9.696 1.00 0.89 H new ATOM 0 HB3 ARG A 28 15.099 -0.192 8.830 1.00 0.89 H new ATOM 0 HG2 ARG A 28 14.209 2.116 7.128 1.00 1.51 H new ATOM 0 HG3 ARG A 28 15.675 2.370 8.054 1.00 1.51 H new ATOM 0 HD2 ARG A 28 15.469 -0.279 6.626 1.00 1.70 H new ATOM 0 HD3 ARG A 28 15.683 1.130 5.607 1.00 1.70 H new ATOM 0 HE ARG A 28 17.450 1.159 8.012 1.00 2.43 H new ATOM 0 HH11 ARG A 28 17.284 1.425 4.649 1.00 3.64 H new ATOM 0 HH12 ARG A 28 18.857 0.686 4.331 1.00 3.64 H new ATOM 0 HH21 ARG A 28 19.310 -0.362 7.636 1.00 3.09 H new ATOM 0 HH22 ARG A 28 19.995 -0.317 6.008 1.00 3.09 H new ATOM 474 N ILE A 29 11.225 1.526 7.357 1.00 0.54 N ATOM 475 CA ILE A 29 10.339 2.706 7.151 1.00 0.53 C ATOM 476 C ILE A 29 8.961 2.440 7.738 1.00 0.56 C ATOM 477 O ILE A 29 8.406 1.368 7.599 1.00 0.64 O ATOM 478 CB ILE A 29 10.258 2.886 5.635 1.00 0.48 C ATOM 479 CG1 ILE A 29 9.385 4.098 5.307 1.00 0.53 C ATOM 480 CG2 ILE A 29 9.646 1.634 5.006 1.00 0.42 C ATOM 481 CD1 ILE A 29 9.349 4.301 3.790 1.00 0.54 C ATOM 0 H ILE A 29 11.030 0.727 6.753 1.00 0.54 H new ATOM 0 HA ILE A 29 10.722 3.600 7.643 1.00 0.53 H new ATOM 0 HB ILE A 29 11.260 3.043 5.236 1.00 0.48 H new ATOM 0 HG12 ILE A 29 8.375 3.947 5.689 1.00 0.53 H new ATOM 0 HG13 ILE A 29 9.781 4.988 5.795 1.00 0.53 H new ATOM 0 HG21 ILE A 29 9.588 1.761 3.925 1.00 0.42 H new ATOM 0 HG22 ILE A 29 10.269 0.770 5.237 1.00 0.42 H new ATOM 0 HG23 ILE A 29 8.645 1.477 5.407 1.00 0.42 H new ATOM 0 HD11 ILE A 29 8.727 5.164 3.553 1.00 0.54 H new ATOM 0 HD12 ILE A 29 10.361 4.470 3.421 1.00 0.54 H new ATOM 0 HD13 ILE A 29 8.933 3.413 3.314 1.00 0.54 H new ATOM 493 N SER A 30 8.410 3.412 8.404 1.00 0.67 N ATOM 494 CA SER A 30 7.073 3.222 9.015 1.00 0.78 C ATOM 495 C SER A 30 5.977 3.339 7.939 1.00 0.79 C ATOM 496 O SER A 30 5.989 2.626 6.956 1.00 1.48 O ATOM 497 CB SER A 30 6.957 4.342 10.050 1.00 0.93 C ATOM 498 OG SER A 30 5.889 4.050 10.941 1.00 1.76 O ATOM 0 H SER A 30 8.830 4.330 8.551 1.00 0.67 H new ATOM 0 HA SER A 30 6.953 2.239 9.471 1.00 0.78 H new ATOM 0 HB2 SER A 30 7.891 4.439 10.603 1.00 0.93 H new ATOM 0 HB3 SER A 30 6.780 5.296 9.552 1.00 0.93 H new ATOM 0 HG SER A 30 5.813 4.765 11.606 1.00 1.76 H new ATOM 504 N ASN A 31 5.034 4.229 8.116 1.00 0.38 N ATOM 505 CA ASN A 31 3.947 4.385 7.101 1.00 0.32 C ATOM 506 C ASN A 31 3.916 5.819 6.583 1.00 0.26 C ATOM 507 O ASN A 31 3.808 6.046 5.400 1.00 0.24 O ATOM 508 CB ASN A 31 2.658 4.056 7.851 1.00 0.44 C ATOM 509 CG ASN A 31 2.629 4.814 9.181 1.00 1.44 C ATOM 510 OD1 ASN A 31 3.538 5.561 9.487 1.00 2.21 O ATOM 511 ND2 ASN A 31 1.617 4.654 9.989 1.00 2.28 N ATOM 0 H ASN A 31 4.969 4.855 8.919 1.00 0.38 H new ATOM 0 HA ASN A 31 4.090 3.738 6.236 1.00 0.32 H new ATOM 0 HB2 ASN A 31 1.794 4.330 7.246 1.00 0.44 H new ATOM 0 HB3 ASN A 31 2.594 2.983 8.031 1.00 0.44 H new ATOM 0 HD21 ASN A 31 1.589 5.156 10.877 1.00 2.28 H new ATOM 0 HD22 ASN A 31 0.854 4.027 9.733 1.00 2.28 H new ATOM 518 N VAL A 32 4.015 6.794 7.447 1.00 0.31 N ATOM 519 CA VAL A 32 4.000 8.204 6.959 1.00 0.30 C ATOM 520 C VAL A 32 4.929 8.307 5.754 1.00 0.27 C ATOM 521 O VAL A 32 4.525 8.691 4.672 1.00 0.30 O ATOM 522 CB VAL A 32 4.519 9.047 8.126 1.00 0.39 C ATOM 523 CG1 VAL A 32 4.685 10.501 7.677 1.00 0.50 C ATOM 524 CG2 VAL A 32 3.522 8.984 9.285 1.00 0.51 C ATOM 0 H VAL A 32 4.104 6.678 8.456 1.00 0.31 H new ATOM 0 HA VAL A 32 3.011 8.541 6.650 1.00 0.30 H new ATOM 0 HB VAL A 32 5.483 8.656 8.452 1.00 0.39 H new ATOM 0 HG11 VAL A 32 5.055 11.099 8.510 1.00 0.50 H new ATOM 0 HG12 VAL A 32 5.396 10.548 6.852 1.00 0.50 H new ATOM 0 HG13 VAL A 32 3.722 10.892 7.348 1.00 0.50 H new ATOM 0 HG21 VAL A 32 3.892 9.584 10.116 1.00 0.51 H new ATOM 0 HG22 VAL A 32 2.558 9.373 8.957 1.00 0.51 H new ATOM 0 HG23 VAL A 32 3.405 7.950 9.609 1.00 0.51 H new ATOM 534 N GLU A 33 6.161 7.917 5.913 1.00 0.29 N ATOM 535 CA GLU A 33 7.082 7.946 4.755 1.00 0.31 C ATOM 536 C GLU A 33 6.547 6.951 3.733 1.00 0.26 C ATOM 537 O GLU A 33 6.408 7.250 2.565 1.00 0.34 O ATOM 538 CB GLU A 33 8.437 7.493 5.301 1.00 0.36 C ATOM 539 CG GLU A 33 9.555 8.110 4.459 1.00 0.71 C ATOM 540 CD GLU A 33 10.215 9.245 5.242 1.00 1.04 C ATOM 541 OE1 GLU A 33 10.796 8.965 6.278 1.00 1.77 O ATOM 542 OE2 GLU A 33 10.128 10.377 4.794 1.00 1.51 O ATOM 0 H GLU A 33 6.564 7.583 6.788 1.00 0.29 H new ATOM 0 HA GLU A 33 7.170 8.924 4.282 1.00 0.31 H new ATOM 0 HB2 GLU A 33 8.542 7.796 6.343 1.00 0.36 H new ATOM 0 HB3 GLU A 33 8.506 6.405 5.277 1.00 0.36 H new ATOM 0 HG2 GLU A 33 10.295 7.351 4.205 1.00 0.71 H new ATOM 0 HG3 GLU A 33 9.151 8.488 3.520 1.00 0.71 H new ATOM 549 N LEU A 34 6.208 5.773 4.188 1.00 0.22 N ATOM 550 CA LEU A 34 5.646 4.749 3.271 1.00 0.24 C ATOM 551 C LEU A 34 4.453 5.332 2.510 1.00 0.26 C ATOM 552 O LEU A 34 4.043 4.825 1.488 1.00 0.48 O ATOM 553 CB LEU A 34 5.197 3.607 4.180 1.00 0.27 C ATOM 554 CG LEU A 34 5.692 2.278 3.607 1.00 0.36 C ATOM 555 CD1 LEU A 34 5.148 1.123 4.449 1.00 0.90 C ATOM 556 CD2 LEU A 34 5.200 2.132 2.165 1.00 0.88 C ATOM 0 H LEU A 34 6.298 5.479 5.161 1.00 0.22 H new ATOM 0 HA LEU A 34 6.369 4.414 2.527 1.00 0.24 H new ATOM 0 HB2 LEU A 34 5.591 3.751 5.186 1.00 0.27 H new ATOM 0 HB3 LEU A 34 4.110 3.598 4.262 1.00 0.27 H new ATOM 0 HG LEU A 34 6.782 2.258 3.625 1.00 0.36 H new ATOM 0 HD11 LEU A 34 5.501 0.177 4.040 1.00 0.90 H new ATOM 0 HD12 LEU A 34 5.496 1.227 5.477 1.00 0.90 H new ATOM 0 HD13 LEU A 34 4.058 1.142 4.431 1.00 0.90 H new ATOM 0 HD21 LEU A 34 5.552 1.185 1.755 1.00 0.88 H new ATOM 0 HD22 LEU A 34 4.110 2.152 2.149 1.00 0.88 H new ATOM 0 HD23 LEU A 34 5.587 2.954 1.563 1.00 0.88 H new ATOM 568 N SER A 35 3.891 6.395 3.018 1.00 0.21 N ATOM 569 CA SER A 35 2.721 7.034 2.354 1.00 0.22 C ATOM 570 C SER A 35 3.186 8.054 1.306 1.00 0.27 C ATOM 571 O SER A 35 2.519 8.293 0.319 1.00 0.35 O ATOM 572 CB SER A 35 1.977 7.734 3.484 1.00 0.22 C ATOM 573 OG SER A 35 2.475 9.057 3.628 1.00 0.48 O ATOM 0 H SER A 35 4.198 6.853 3.876 1.00 0.21 H new ATOM 0 HA SER A 35 2.097 6.311 1.829 1.00 0.22 H new ATOM 0 HB2 SER A 35 0.908 7.757 3.271 1.00 0.22 H new ATOM 0 HB3 SER A 35 2.105 7.182 4.415 1.00 0.22 H new ATOM 0 HG SER A 35 3.119 9.086 4.366 1.00 0.48 H new ATOM 579 N LYS A 36 4.314 8.678 1.531 1.00 0.34 N ATOM 580 CA LYS A 36 4.807 9.712 0.569 1.00 0.43 C ATOM 581 C LYS A 36 5.644 9.107 -0.571 1.00 0.43 C ATOM 582 O LYS A 36 5.657 9.628 -1.670 1.00 0.56 O ATOM 583 CB LYS A 36 5.673 10.646 1.414 1.00 0.57 C ATOM 584 CG LYS A 36 4.788 11.412 2.400 1.00 1.03 C ATOM 585 CD LYS A 36 5.648 12.379 3.215 1.00 1.12 C ATOM 586 CE LYS A 36 5.233 12.318 4.686 1.00 1.66 C ATOM 587 NZ LYS A 36 5.380 13.713 5.187 1.00 2.19 N ATOM 0 H LYS A 36 4.916 8.517 2.339 1.00 0.34 H new ATOM 0 HA LYS A 36 3.973 10.218 0.083 1.00 0.43 H new ATOM 0 HB2 LYS A 36 6.425 10.071 1.955 1.00 0.57 H new ATOM 0 HB3 LYS A 36 6.208 11.345 0.770 1.00 0.57 H new ATOM 0 HG2 LYS A 36 4.016 11.961 1.861 1.00 1.03 H new ATOM 0 HG3 LYS A 36 4.278 10.715 3.064 1.00 1.03 H new ATOM 0 HD2 LYS A 36 6.702 12.119 3.113 1.00 1.12 H new ATOM 0 HD3 LYS A 36 5.531 13.394 2.835 1.00 1.12 H new ATOM 0 HE2 LYS A 36 4.207 11.967 4.792 1.00 1.66 H new ATOM 0 HE3 LYS A 36 5.865 11.629 5.246 1.00 1.66 H new ATOM 0 HZ1 LYS A 36 5.113 13.751 6.191 1.00 2.19 H new ATOM 0 HZ2 LYS A 36 6.368 14.018 5.080 1.00 2.19 H new ATOM 0 HZ3 LYS A 36 4.761 14.345 4.640 1.00 2.19 H new ATOM 601 N ARG A 37 6.358 8.039 -0.335 1.00 0.43 N ATOM 602 CA ARG A 37 7.194 7.461 -1.434 1.00 0.50 C ATOM 603 C ARG A 37 6.318 6.861 -2.517 1.00 0.42 C ATOM 604 O ARG A 37 6.746 6.634 -3.630 1.00 0.52 O ATOM 605 CB ARG A 37 8.046 6.372 -0.785 1.00 0.61 C ATOM 606 CG ARG A 37 8.625 6.883 0.530 1.00 1.15 C ATOM 607 CD ARG A 37 9.927 6.145 0.828 1.00 1.20 C ATOM 608 NE ARG A 37 10.905 6.678 -0.158 1.00 1.71 N ATOM 609 CZ ARG A 37 12.184 6.566 0.069 1.00 1.82 C ATOM 610 NH1 ARG A 37 12.651 6.746 1.275 1.00 2.04 N ATOM 611 NH2 ARG A 37 12.994 6.278 -0.910 1.00 2.38 N ATOM 0 H ARG A 37 6.401 7.546 0.557 1.00 0.43 H new ATOM 0 HA ARG A 37 7.808 8.228 -1.906 1.00 0.50 H new ATOM 0 HB2 ARG A 37 7.441 5.483 -0.605 1.00 0.61 H new ATOM 0 HB3 ARG A 37 8.852 6.079 -1.458 1.00 0.61 H new ATOM 0 HG2 ARG A 37 8.808 7.956 0.468 1.00 1.15 H new ATOM 0 HG3 ARG A 37 7.912 6.727 1.340 1.00 1.15 H new ATOM 0 HD2 ARG A 37 10.258 6.326 1.850 1.00 1.20 H new ATOM 0 HD3 ARG A 37 9.804 5.067 0.719 1.00 1.20 H new ATOM 0 HE ARG A 37 10.575 7.131 -1.011 1.00 1.71 H new ATOM 0 HH11 ARG A 37 12.015 6.974 2.039 1.00 2.04 H new ATOM 0 HH12 ARG A 37 13.652 6.658 1.453 1.00 2.04 H new ATOM 0 HH21 ARG A 37 12.627 6.141 -1.852 1.00 2.38 H new ATOM 0 HH22 ARG A 37 13.995 6.190 -0.735 1.00 2.38 H new ATOM 625 N VAL A 38 5.096 6.610 -2.202 1.00 0.33 N ATOM 626 CA VAL A 38 4.178 6.026 -3.220 1.00 0.36 C ATOM 627 C VAL A 38 3.215 7.096 -3.732 1.00 0.37 C ATOM 628 O VAL A 38 2.542 6.922 -4.727 1.00 0.59 O ATOM 629 CB VAL A 38 3.440 4.879 -2.526 1.00 0.39 C ATOM 630 CG1 VAL A 38 4.328 3.638 -2.524 1.00 0.91 C ATOM 631 CG2 VAL A 38 3.116 5.262 -1.083 1.00 0.69 C ATOM 0 H VAL A 38 4.681 6.780 -1.286 1.00 0.33 H new ATOM 0 HA VAL A 38 4.717 5.654 -4.091 1.00 0.36 H new ATOM 0 HB VAL A 38 2.513 4.676 -3.062 1.00 0.39 H new ATOM 0 HG11 VAL A 38 3.806 2.818 -2.030 1.00 0.91 H new ATOM 0 HG12 VAL A 38 4.560 3.355 -3.551 1.00 0.91 H new ATOM 0 HG13 VAL A 38 5.253 3.853 -1.989 1.00 0.91 H new ATOM 0 HG21 VAL A 38 2.591 4.439 -0.597 1.00 0.69 H new ATOM 0 HG22 VAL A 38 4.041 5.470 -0.545 1.00 0.69 H new ATOM 0 HG23 VAL A 38 2.485 6.150 -1.075 1.00 0.69 H new ATOM 641 N GLY A 39 3.182 8.217 -3.076 1.00 0.33 N ATOM 642 CA GLY A 39 2.305 9.331 -3.533 1.00 0.41 C ATOM 643 C GLY A 39 0.900 9.219 -2.930 1.00 0.36 C ATOM 644 O GLY A 39 -0.084 9.487 -3.591 1.00 0.47 O ATOM 0 H GLY A 39 3.727 8.414 -2.237 1.00 0.33 H new ATOM 0 HA2 GLY A 39 2.749 10.285 -3.250 1.00 0.41 H new ATOM 0 HA3 GLY A 39 2.238 9.321 -4.621 1.00 0.41 H new ATOM 648 N LEU A 40 0.787 8.851 -1.684 1.00 0.36 N ATOM 649 CA LEU A 40 -0.572 8.755 -1.065 1.00 0.40 C ATOM 650 C LEU A 40 -0.520 9.139 0.405 1.00 0.36 C ATOM 651 O LEU A 40 0.534 9.280 0.991 1.00 0.47 O ATOM 652 CB LEU A 40 -1.003 7.290 -1.167 1.00 0.46 C ATOM 653 CG LEU A 40 0.197 6.375 -0.951 1.00 0.82 C ATOM 654 CD1 LEU A 40 -0.131 5.326 0.114 1.00 1.15 C ATOM 655 CD2 LEU A 40 0.538 5.674 -2.265 1.00 1.43 C ATOM 0 H LEU A 40 1.566 8.614 -1.070 1.00 0.36 H new ATOM 0 HA LEU A 40 -1.264 9.426 -1.575 1.00 0.40 H new ATOM 0 HB2 LEU A 40 -1.772 7.076 -0.424 1.00 0.46 H new ATOM 0 HB3 LEU A 40 -1.444 7.100 -2.146 1.00 0.46 H new ATOM 0 HG LEU A 40 1.047 6.969 -0.617 1.00 0.82 H new ATOM 0 HD11 LEU A 40 0.731 4.676 0.262 1.00 1.15 H new ATOM 0 HD12 LEU A 40 -0.376 5.824 1.052 1.00 1.15 H new ATOM 0 HD13 LEU A 40 -0.983 4.729 -0.213 1.00 1.15 H new ATOM 0 HD21 LEU A 40 1.396 5.018 -2.116 1.00 1.43 H new ATOM 0 HD22 LEU A 40 -0.317 5.084 -2.595 1.00 1.43 H new ATOM 0 HD23 LEU A 40 0.779 6.419 -3.023 1.00 1.43 H new ATOM 667 N SER A 41 -1.658 9.256 1.017 1.00 0.28 N ATOM 668 CA SER A 41 -1.678 9.568 2.463 1.00 0.25 C ATOM 669 C SER A 41 -1.329 8.307 3.199 1.00 0.21 C ATOM 670 O SER A 41 -1.435 7.224 2.661 1.00 0.20 O ATOM 671 CB SER A 41 -3.100 9.992 2.794 1.00 0.29 C ATOM 672 OG SER A 41 -3.353 11.278 2.243 1.00 0.95 O ATOM 0 H SER A 41 -2.573 9.149 0.579 1.00 0.28 H new ATOM 0 HA SER A 41 -0.975 10.355 2.738 1.00 0.25 H new ATOM 0 HB2 SER A 41 -3.809 9.267 2.394 1.00 0.29 H new ATOM 0 HB3 SER A 41 -3.242 10.013 3.874 1.00 0.29 H new ATOM 0 HG SER A 41 -4.270 11.550 2.455 1.00 0.95 H new ATOM 678 N PRO A 42 -0.893 8.479 4.392 1.00 0.21 N ATOM 679 CA PRO A 42 -0.491 7.322 5.181 1.00 0.21 C ATOM 680 C PRO A 42 -1.705 6.576 5.728 1.00 0.21 C ATOM 681 O PRO A 42 -1.765 5.366 5.658 1.00 0.21 O ATOM 682 CB PRO A 42 0.358 7.932 6.282 1.00 0.26 C ATOM 683 CG PRO A 42 -0.128 9.341 6.427 1.00 0.28 C ATOM 684 CD PRO A 42 -0.733 9.744 5.108 1.00 0.26 C ATOM 0 HA PRO A 42 0.052 6.572 4.606 1.00 0.21 H new ATOM 0 HB2 PRO A 42 0.246 7.380 7.215 1.00 0.26 H new ATOM 0 HB3 PRO A 42 1.416 7.907 6.022 1.00 0.26 H new ATOM 0 HG2 PRO A 42 -0.866 9.413 7.226 1.00 0.28 H new ATOM 0 HG3 PRO A 42 0.694 10.006 6.692 1.00 0.28 H new ATOM 0 HD2 PRO A 42 -1.689 10.249 5.245 1.00 0.26 H new ATOM 0 HD3 PRO A 42 -0.085 10.431 4.565 1.00 0.26 H new ATOM 692 N THR A 43 -2.679 7.274 6.254 1.00 0.25 N ATOM 693 CA THR A 43 -3.886 6.573 6.787 1.00 0.28 C ATOM 694 C THR A 43 -4.263 5.426 5.835 1.00 0.26 C ATOM 695 O THR A 43 -4.385 4.291 6.251 1.00 0.27 O ATOM 696 CB THR A 43 -4.977 7.657 6.858 1.00 0.33 C ATOM 697 OG1 THR A 43 -5.000 8.206 8.168 1.00 0.67 O ATOM 698 CG2 THR A 43 -6.353 7.065 6.536 1.00 0.60 C ATOM 0 H THR A 43 -2.692 8.291 6.337 1.00 0.25 H new ATOM 0 HA THR A 43 -3.732 6.122 7.768 1.00 0.28 H new ATOM 0 HB THR A 43 -4.751 8.432 6.125 1.00 0.33 H new ATOM 0 HG1 THR A 43 -5.691 8.899 8.220 1.00 0.67 H new ATOM 0 HG21 THR A 43 -7.108 7.849 6.592 1.00 0.60 H new ATOM 0 HG22 THR A 43 -6.342 6.643 5.531 1.00 0.60 H new ATOM 0 HG23 THR A 43 -6.589 6.281 7.256 1.00 0.60 H new ATOM 706 N PRO A 44 -4.400 5.761 4.580 1.00 0.26 N ATOM 707 CA PRO A 44 -4.722 4.743 3.556 1.00 0.27 C ATOM 708 C PRO A 44 -3.456 3.974 3.161 1.00 0.24 C ATOM 709 O PRO A 44 -3.504 2.780 2.948 1.00 0.22 O ATOM 710 CB PRO A 44 -5.244 5.565 2.384 1.00 0.32 C ATOM 711 CG PRO A 44 -4.620 6.918 2.545 1.00 0.30 C ATOM 712 CD PRO A 44 -4.288 7.103 4.007 1.00 0.27 C ATOM 0 HA PRO A 44 -5.441 3.999 3.899 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -4.966 5.114 1.432 1.00 0.32 H new ATOM 0 HB3 PRO A 44 -6.332 5.628 2.401 1.00 0.32 H new ATOM 0 HG2 PRO A 44 -3.720 6.998 1.936 1.00 0.30 H new ATOM 0 HG3 PRO A 44 -5.304 7.697 2.207 1.00 0.30 H new ATOM 0 HD2 PRO A 44 -3.285 7.508 4.138 1.00 0.27 H new ATOM 0 HD3 PRO A 44 -4.978 7.798 4.486 1.00 0.27 H new ATOM 720 N CYS A 45 -2.317 4.631 3.069 1.00 0.25 N ATOM 721 CA CYS A 45 -1.074 3.881 2.709 1.00 0.24 C ATOM 722 C CYS A 45 -1.073 2.586 3.493 1.00 0.22 C ATOM 723 O CYS A 45 -0.874 1.510 2.964 1.00 0.28 O ATOM 724 CB CYS A 45 0.095 4.752 3.159 1.00 0.25 C ATOM 725 SG CYS A 45 1.647 3.965 2.656 1.00 0.48 S ATOM 0 H CYS A 45 -2.200 5.632 3.225 1.00 0.25 H new ATOM 0 HA CYS A 45 -1.009 3.662 1.643 1.00 0.24 H new ATOM 0 HB2 CYS A 45 0.016 5.745 2.717 1.00 0.25 H new ATOM 0 HB3 CYS A 45 0.073 4.882 4.241 1.00 0.25 H new ATOM 0 HG CYS A 45 2.237 4.701 1.762 1.00 0.48 H new ATOM 731 N LEU A 46 -1.355 2.691 4.755 1.00 0.20 N ATOM 732 CA LEU A 46 -1.439 1.482 5.588 1.00 0.22 C ATOM 733 C LEU A 46 -2.560 0.630 5.034 1.00 0.22 C ATOM 734 O LEU A 46 -2.377 -0.520 4.736 1.00 0.28 O ATOM 735 CB LEU A 46 -1.774 1.992 6.981 1.00 0.26 C ATOM 736 CG LEU A 46 -0.584 2.795 7.489 1.00 0.27 C ATOM 737 CD1 LEU A 46 -1.007 4.231 7.801 1.00 0.25 C ATOM 738 CD2 LEU A 46 -0.019 2.133 8.748 1.00 0.38 C ATOM 0 H LEU A 46 -1.531 3.569 5.243 1.00 0.20 H new ATOM 0 HA LEU A 46 -0.528 0.883 5.605 1.00 0.22 H new ATOM 0 HB2 LEU A 46 -2.669 2.614 6.954 1.00 0.26 H new ATOM 0 HB3 LEU A 46 -1.985 1.159 7.651 1.00 0.26 H new ATOM 0 HG LEU A 46 0.184 2.818 6.716 1.00 0.27 H new ATOM 0 HD11 LEU A 46 -0.146 4.793 8.163 1.00 0.25 H new ATOM 0 HD12 LEU A 46 -1.393 4.701 6.897 1.00 0.25 H new ATOM 0 HD13 LEU A 46 -1.783 4.224 8.566 1.00 0.25 H new ATOM 0 HD21 LEU A 46 0.833 2.709 9.111 1.00 0.38 H new ATOM 0 HD22 LEU A 46 -0.789 2.100 9.519 1.00 0.38 H new ATOM 0 HD23 LEU A 46 0.303 1.118 8.513 1.00 0.38 H new ATOM 750 N GLU A 47 -3.717 1.204 4.856 1.00 0.19 N ATOM 751 CA GLU A 47 -4.838 0.411 4.277 1.00 0.21 C ATOM 752 C GLU A 47 -4.296 -0.386 3.088 1.00 0.20 C ATOM 753 O GLU A 47 -4.651 -1.527 2.863 1.00 0.22 O ATOM 754 CB GLU A 47 -5.889 1.419 3.813 1.00 0.24 C ATOM 755 CG GLU A 47 -6.850 1.726 4.964 1.00 0.70 C ATOM 756 CD GLU A 47 -8.263 1.283 4.578 1.00 1.33 C ATOM 757 OE1 GLU A 47 -8.628 1.472 3.430 1.00 2.03 O ATOM 758 OE2 GLU A 47 -8.955 0.762 5.437 1.00 1.91 O ATOM 0 H GLU A 47 -3.934 2.175 5.083 1.00 0.19 H new ATOM 0 HA GLU A 47 -5.272 -0.285 4.995 1.00 0.21 H new ATOM 0 HB2 GLU A 47 -5.405 2.336 3.476 1.00 0.24 H new ATOM 0 HB3 GLU A 47 -6.441 1.019 2.962 1.00 0.24 H new ATOM 0 HG2 GLU A 47 -6.529 1.209 5.868 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -6.839 2.793 5.186 1.00 0.70 H new ATOM 765 N ARG A 48 -3.402 0.217 2.346 1.00 0.21 N ATOM 766 CA ARG A 48 -2.786 -0.478 1.184 1.00 0.23 C ATOM 767 C ARG A 48 -1.794 -1.525 1.706 1.00 0.21 C ATOM 768 O ARG A 48 -1.778 -2.668 1.280 1.00 0.23 O ATOM 769 CB ARG A 48 -2.065 0.626 0.397 1.00 0.27 C ATOM 770 CG ARG A 48 -3.028 1.796 0.159 1.00 0.46 C ATOM 771 CD ARG A 48 -3.753 1.599 -1.173 1.00 0.70 C ATOM 772 NE ARG A 48 -5.174 1.948 -0.896 1.00 0.91 N ATOM 773 CZ ARG A 48 -6.036 2.007 -1.876 1.00 1.21 C ATOM 774 NH1 ARG A 48 -6.689 0.937 -2.238 1.00 1.83 N ATOM 775 NH2 ARG A 48 -6.242 3.138 -2.495 1.00 1.73 N ATOM 0 H ARG A 48 -3.072 1.170 2.500 1.00 0.21 H new ATOM 0 HA ARG A 48 -3.510 -0.997 0.556 1.00 0.23 H new ATOM 0 HB2 ARG A 48 -1.189 0.968 0.949 1.00 0.27 H new ATOM 0 HB3 ARG A 48 -1.709 0.235 -0.556 1.00 0.27 H new ATOM 0 HG2 ARG A 48 -3.751 1.857 0.973 1.00 0.46 H new ATOM 0 HG3 ARG A 48 -2.478 2.737 0.150 1.00 0.46 H new ATOM 0 HD2 ARG A 48 -3.334 2.240 -1.949 1.00 0.70 H new ATOM 0 HD3 ARG A 48 -3.661 0.571 -1.524 1.00 0.70 H new ATOM 0 HE ARG A 48 -5.474 2.141 0.059 1.00 0.91 H new ATOM 0 HH11 ARG A 48 -6.527 0.053 -1.756 1.00 1.83 H new ATOM 0 HH12 ARG A 48 -7.362 0.985 -3.003 1.00 1.83 H new ATOM 0 HH21 ARG A 48 -5.730 3.974 -2.213 1.00 1.73 H new ATOM 0 HH22 ARG A 48 -6.915 3.185 -3.260 1.00 1.73 H new ATOM 789 N VAL A 49 -0.978 -1.139 2.646 1.00 0.20 N ATOM 790 CA VAL A 49 0.009 -2.090 3.226 1.00 0.20 C ATOM 791 C VAL A 49 -0.722 -3.206 3.982 1.00 0.20 C ATOM 792 O VAL A 49 -0.342 -4.359 3.938 1.00 0.24 O ATOM 793 CB VAL A 49 0.861 -1.217 4.164 1.00 0.23 C ATOM 794 CG1 VAL A 49 0.661 -1.614 5.631 1.00 0.43 C ATOM 795 CG2 VAL A 49 2.330 -1.392 3.789 1.00 0.47 C ATOM 0 H VAL A 49 -0.953 -0.198 3.040 1.00 0.20 H new ATOM 0 HA VAL A 49 0.624 -2.592 2.479 1.00 0.20 H new ATOM 0 HB VAL A 49 0.553 -0.177 4.052 1.00 0.23 H new ATOM 0 HG11 VAL A 49 1.277 -0.978 6.267 1.00 0.43 H new ATOM 0 HG12 VAL A 49 -0.388 -1.491 5.901 1.00 0.43 H new ATOM 0 HG13 VAL A 49 0.951 -2.655 5.769 1.00 0.43 H new ATOM 0 HG21 VAL A 49 2.948 -0.779 4.445 1.00 0.47 H new ATOM 0 HG22 VAL A 49 2.611 -2.439 3.899 1.00 0.47 H new ATOM 0 HG23 VAL A 49 2.481 -1.083 2.755 1.00 0.47 H new ATOM 805 N ARG A 50 -1.772 -2.863 4.669 1.00 0.21 N ATOM 806 CA ARG A 50 -2.539 -3.886 5.423 1.00 0.24 C ATOM 807 C ARG A 50 -2.979 -4.962 4.455 1.00 0.25 C ATOM 808 O ARG A 50 -2.827 -6.144 4.693 1.00 0.28 O ATOM 809 CB ARG A 50 -3.739 -3.144 6.014 1.00 0.31 C ATOM 810 CG ARG A 50 -3.258 -1.872 6.720 1.00 0.53 C ATOM 811 CD ARG A 50 -3.374 -2.049 8.230 1.00 0.66 C ATOM 812 NE ARG A 50 -4.415 -1.073 8.655 1.00 1.20 N ATOM 813 CZ ARG A 50 -5.067 -1.260 9.769 1.00 1.52 C ATOM 814 NH1 ARG A 50 -6.150 -1.987 9.778 1.00 1.98 N ATOM 815 NH2 ARG A 50 -4.638 -0.717 10.876 1.00 2.08 N ATOM 0 H ARG A 50 -2.133 -1.912 4.741 1.00 0.21 H new ATOM 0 HA ARG A 50 -1.960 -4.366 6.212 1.00 0.24 H new ATOM 0 HB2 ARG A 50 -4.447 -2.889 5.225 1.00 0.31 H new ATOM 0 HB3 ARG A 50 -4.266 -3.787 6.719 1.00 0.31 H new ATOM 0 HG2 ARG A 50 -2.224 -1.661 6.447 1.00 0.53 H new ATOM 0 HG3 ARG A 50 -3.853 -1.018 6.397 1.00 0.53 H new ATOM 0 HD2 ARG A 50 -3.661 -3.069 8.487 1.00 0.66 H new ATOM 0 HD3 ARG A 50 -2.423 -1.852 8.724 1.00 0.66 H new ATOM 0 HE ARG A 50 -4.618 -0.259 8.075 1.00 1.20 H new ATOM 0 HH11 ARG A 50 -6.488 -2.410 8.913 1.00 1.98 H new ATOM 0 HH12 ARG A 50 -6.659 -2.133 10.650 1.00 1.98 H new ATOM 0 HH21 ARG A 50 -3.793 -0.146 10.870 1.00 2.08 H new ATOM 0 HH22 ARG A 50 -5.148 -0.863 11.747 1.00 2.08 H new ATOM 829 N ARG A 51 -3.480 -4.552 3.336 1.00 0.26 N ATOM 830 CA ARG A 51 -3.884 -5.539 2.307 1.00 0.30 C ATOM 831 C ARG A 51 -2.675 -6.441 2.048 1.00 0.29 C ATOM 832 O ARG A 51 -2.796 -7.641 1.899 1.00 0.36 O ATOM 833 CB ARG A 51 -4.274 -4.702 1.075 1.00 0.34 C ATOM 834 CG ARG A 51 -3.571 -5.224 -0.181 1.00 0.65 C ATOM 835 CD ARG A 51 -4.111 -6.613 -0.531 1.00 0.81 C ATOM 836 NE ARG A 51 -4.833 -6.432 -1.820 1.00 1.26 N ATOM 837 CZ ARG A 51 -5.711 -7.317 -2.204 1.00 1.63 C ATOM 838 NH1 ARG A 51 -6.520 -7.855 -1.333 1.00 2.41 N ATOM 839 NH2 ARG A 51 -5.777 -7.667 -3.459 1.00 1.99 N ATOM 0 H ARG A 51 -3.629 -3.574 3.086 1.00 0.26 H new ATOM 0 HA ARG A 51 -4.719 -6.179 2.591 1.00 0.30 H new ATOM 0 HB2 ARG A 51 -5.354 -4.736 0.933 1.00 0.34 H new ATOM 0 HB3 ARG A 51 -4.007 -3.658 1.239 1.00 0.34 H new ATOM 0 HG2 ARG A 51 -3.734 -4.539 -1.013 1.00 0.65 H new ATOM 0 HG3 ARG A 51 -2.495 -5.272 -0.014 1.00 0.65 H new ATOM 0 HD2 ARG A 51 -3.303 -7.337 -0.630 1.00 0.81 H new ATOM 0 HD3 ARG A 51 -4.779 -6.984 0.247 1.00 0.81 H new ATOM 0 HE ARG A 51 -4.641 -5.617 -2.402 1.00 1.26 H new ATOM 0 HH11 ARG A 51 -6.466 -7.584 -0.351 1.00 2.41 H new ATOM 0 HH12 ARG A 51 -7.206 -8.547 -1.634 1.00 2.41 H new ATOM 0 HH21 ARG A 51 -5.142 -7.249 -4.139 1.00 1.99 H new ATOM 0 HH22 ARG A 51 -6.463 -8.359 -3.760 1.00 1.99 H new ATOM 853 N LEU A 52 -1.506 -5.859 2.024 1.00 0.25 N ATOM 854 CA LEU A 52 -0.274 -6.668 1.808 1.00 0.28 C ATOM 855 C LEU A 52 0.030 -7.475 3.073 1.00 0.28 C ATOM 856 O LEU A 52 0.736 -8.463 3.043 1.00 0.35 O ATOM 857 CB LEU A 52 0.829 -5.650 1.529 1.00 0.30 C ATOM 858 CG LEU A 52 0.640 -5.085 0.122 1.00 0.36 C ATOM 859 CD1 LEU A 52 1.692 -4.006 -0.141 1.00 0.55 C ATOM 860 CD2 LEU A 52 0.796 -6.214 -0.900 1.00 0.58 C ATOM 0 H LEU A 52 -1.352 -4.858 2.145 1.00 0.25 H new ATOM 0 HA LEU A 52 -0.372 -7.379 0.987 1.00 0.28 H new ATOM 0 HB2 LEU A 52 0.795 -4.847 2.265 1.00 0.30 H new ATOM 0 HB3 LEU A 52 1.808 -6.122 1.617 1.00 0.30 H new ATOM 0 HG LEU A 52 -0.354 -4.647 0.033 1.00 0.36 H new ATOM 0 HD11 LEU A 52 1.557 -3.603 -1.145 1.00 0.55 H new ATOM 0 HD12 LEU A 52 1.582 -3.205 0.590 1.00 0.55 H new ATOM 0 HD13 LEU A 52 2.688 -4.440 -0.055 1.00 0.55 H new ATOM 0 HD21 LEU A 52 0.662 -5.816 -1.906 1.00 0.58 H new ATOM 0 HD22 LEU A 52 1.791 -6.650 -0.812 1.00 0.58 H new ATOM 0 HD23 LEU A 52 0.046 -6.982 -0.711 1.00 0.58 H new ATOM 872 N GLU A 53 -0.513 -7.060 4.183 1.00 0.29 N ATOM 873 CA GLU A 53 -0.280 -7.792 5.459 1.00 0.34 C ATOM 874 C GLU A 53 -1.106 -9.080 5.478 1.00 0.40 C ATOM 875 O GLU A 53 -0.600 -10.155 5.734 1.00 0.51 O ATOM 876 CB GLU A 53 -0.773 -6.836 6.546 1.00 0.42 C ATOM 877 CG GLU A 53 0.264 -6.744 7.662 1.00 0.52 C ATOM 878 CD GLU A 53 -0.402 -7.047 9.004 1.00 1.15 C ATOM 879 OE1 GLU A 53 -1.609 -6.891 9.093 1.00 1.84 O ATOM 880 OE2 GLU A 53 0.306 -7.430 9.922 1.00 1.85 O ATOM 0 H GLU A 53 -1.113 -6.239 4.261 1.00 0.29 H new ATOM 0 HA GLU A 53 0.764 -8.074 5.596 1.00 0.34 H new ATOM 0 HB2 GLU A 53 -0.952 -5.848 6.121 1.00 0.42 H new ATOM 0 HB3 GLU A 53 -1.723 -7.187 6.948 1.00 0.42 H new ATOM 0 HG2 GLU A 53 1.074 -7.450 7.479 1.00 0.52 H new ATOM 0 HG3 GLU A 53 0.707 -5.748 7.680 1.00 0.52 H new ATOM 887 N ARG A 54 -2.379 -8.971 5.212 1.00 0.47 N ATOM 888 CA ARG A 54 -3.257 -10.177 5.214 1.00 0.60 C ATOM 889 C ARG A 54 -2.672 -11.264 4.306 1.00 0.64 C ATOM 890 O ARG A 54 -2.852 -12.442 4.540 1.00 0.77 O ATOM 891 CB ARG A 54 -4.599 -9.680 4.675 1.00 0.74 C ATOM 892 CG ARG A 54 -5.111 -8.535 5.554 1.00 1.33 C ATOM 893 CD ARG A 54 -6.626 -8.396 5.385 1.00 1.84 C ATOM 894 NE ARG A 54 -7.203 -8.944 6.643 1.00 2.49 N ATOM 895 CZ ARG A 54 -8.496 -9.043 6.779 1.00 2.99 C ATOM 896 NH1 ARG A 54 -9.172 -9.854 6.011 1.00 3.62 N ATOM 897 NH2 ARG A 54 -9.114 -8.331 7.681 1.00 3.29 N ATOM 0 H ARG A 54 -2.852 -8.094 4.992 1.00 0.47 H new ATOM 0 HA ARG A 54 -3.354 -10.621 6.205 1.00 0.60 H new ATOM 0 HB2 ARG A 54 -4.486 -9.340 3.646 1.00 0.74 H new ATOM 0 HB3 ARG A 54 -5.323 -10.495 4.663 1.00 0.74 H new ATOM 0 HG2 ARG A 54 -4.868 -8.728 6.599 1.00 1.33 H new ATOM 0 HG3 ARG A 54 -4.617 -7.603 5.279 1.00 1.33 H new ATOM 0 HD2 ARG A 54 -6.913 -7.355 5.239 1.00 1.84 H new ATOM 0 HD3 ARG A 54 -6.979 -8.949 4.515 1.00 1.84 H new ATOM 0 HE ARG A 54 -6.587 -9.242 7.399 1.00 2.49 H new ATOM 0 HH11 ARG A 54 -8.689 -10.410 5.305 1.00 3.62 H new ATOM 0 HH12 ARG A 54 -10.183 -9.932 6.117 1.00 3.62 H new ATOM 0 HH21 ARG A 54 -8.586 -7.697 8.280 1.00 3.29 H new ATOM 0 HH22 ARG A 54 -10.125 -8.409 7.787 1.00 3.29 H new ATOM 911 N GLN A 55 -1.970 -10.879 3.278 1.00 0.67 N ATOM 912 CA GLN A 55 -1.373 -11.896 2.365 1.00 0.87 C ATOM 913 C GLN A 55 -0.032 -12.378 2.929 1.00 1.19 C ATOM 914 O GLN A 55 0.726 -13.057 2.266 1.00 1.59 O ATOM 915 CB GLN A 55 -1.169 -11.166 1.040 1.00 1.16 C ATOM 916 CG GLN A 55 -2.481 -10.510 0.606 1.00 1.41 C ATOM 917 CD GLN A 55 -3.173 -11.390 -0.436 1.00 2.02 C ATOM 918 OE1 GLN A 55 -2.569 -12.287 -0.991 1.00 2.58 O ATOM 919 NE2 GLN A 55 -4.425 -11.170 -0.729 1.00 2.52 N ATOM 0 H GLN A 55 -1.783 -9.907 3.030 1.00 0.67 H new ATOM 0 HA GLN A 55 -2.006 -12.776 2.248 1.00 0.87 H new ATOM 0 HB2 GLN A 55 -0.391 -10.410 1.146 1.00 1.16 H new ATOM 0 HB3 GLN A 55 -0.831 -11.866 0.276 1.00 1.16 H new ATOM 0 HG2 GLN A 55 -3.132 -10.370 1.469 1.00 1.41 H new ATOM 0 HG3 GLN A 55 -2.285 -9.522 0.190 1.00 1.41 H new ATOM 0 HE21 GLN A 55 -4.933 -10.418 -0.264 1.00 2.52 H new ATOM 0 HE22 GLN A 55 -4.896 -11.750 -1.423 1.00 2.52 H new ATOM 928 N GLY A 56 0.261 -12.031 4.153 1.00 1.18 N ATOM 929 CA GLY A 56 1.546 -12.468 4.770 1.00 1.65 C ATOM 930 C GLY A 56 2.727 -11.850 4.020 1.00 1.15 C ATOM 931 O GLY A 56 3.671 -12.528 3.666 1.00 1.13 O ATOM 0 H GLY A 56 -0.336 -11.462 4.754 1.00 1.18 H new ATOM 0 HA2 GLY A 56 1.575 -12.170 5.818 1.00 1.65 H new ATOM 0 HA3 GLY A 56 1.619 -13.555 4.746 1.00 1.65 H new ATOM 935 N PHE A 57 2.690 -10.566 3.777 1.00 0.93 N ATOM 936 CA PHE A 57 3.823 -9.916 3.053 1.00 0.65 C ATOM 937 C PHE A 57 4.309 -8.686 3.826 1.00 0.57 C ATOM 938 O PHE A 57 5.143 -7.935 3.359 1.00 0.61 O ATOM 939 CB PHE A 57 3.257 -9.525 1.687 1.00 0.95 C ATOM 940 CG PHE A 57 2.951 -10.778 0.903 1.00 1.30 C ATOM 941 CD1 PHE A 57 3.860 -11.843 0.903 1.00 1.57 C ATOM 942 CD2 PHE A 57 1.757 -10.877 0.181 1.00 1.94 C ATOM 943 CE1 PHE A 57 3.573 -13.009 0.183 1.00 2.18 C ATOM 944 CE2 PHE A 57 1.469 -12.043 -0.540 1.00 2.61 C ATOM 945 CZ PHE A 57 2.377 -13.108 -0.539 1.00 2.64 C ATOM 0 H PHE A 57 1.929 -9.942 4.047 1.00 0.93 H new ATOM 0 HA PHE A 57 4.684 -10.577 2.951 1.00 0.65 H new ATOM 0 HB2 PHE A 57 2.353 -8.929 1.811 1.00 0.95 H new ATOM 0 HB3 PHE A 57 3.974 -8.908 1.145 1.00 0.95 H new ATOM 0 HD1 PHE A 57 4.783 -11.765 1.459 1.00 1.57 H new ATOM 0 HD2 PHE A 57 1.057 -10.054 0.179 1.00 1.94 H new ATOM 0 HE1 PHE A 57 4.273 -13.831 0.184 1.00 2.18 H new ATOM 0 HE2 PHE A 57 0.547 -12.120 -1.096 1.00 2.61 H new ATOM 0 HZ PHE A 57 2.155 -14.007 -1.095 1.00 2.64 H new ATOM 955 N ILE A 58 3.806 -8.490 5.013 1.00 0.50 N ATOM 956 CA ILE A 58 4.246 -7.323 5.835 1.00 0.48 C ATOM 957 C ILE A 58 4.496 -7.778 7.271 1.00 0.52 C ATOM 958 O ILE A 58 4.178 -7.092 8.220 1.00 0.64 O ATOM 959 CB ILE A 58 3.112 -6.300 5.759 1.00 0.44 C ATOM 960 CG1 ILE A 58 2.508 -6.293 4.352 1.00 0.41 C ATOM 961 CG2 ILE A 58 3.682 -4.913 6.048 1.00 0.49 C ATOM 962 CD1 ILE A 58 3.583 -5.885 3.343 1.00 0.58 C ATOM 0 H ILE A 58 3.107 -9.089 5.452 1.00 0.50 H new ATOM 0 HA ILE A 58 5.176 -6.886 5.472 1.00 0.48 H new ATOM 0 HB ILE A 58 2.342 -6.560 6.486 1.00 0.44 H new ATOM 0 HG12 ILE A 58 2.118 -7.281 4.106 1.00 0.41 H new ATOM 0 HG13 ILE A 58 1.669 -5.599 4.307 1.00 0.41 H new ATOM 0 HG21 ILE A 58 2.883 -4.173 5.997 1.00 0.49 H new ATOM 0 HG22 ILE A 58 4.124 -4.902 7.044 1.00 0.49 H new ATOM 0 HG23 ILE A 58 4.447 -4.673 5.309 1.00 0.49 H new ATOM 0 HD11 ILE A 58 3.157 -5.879 2.340 1.00 0.58 H new ATOM 0 HD12 ILE A 58 3.951 -4.889 3.587 1.00 0.58 H new ATOM 0 HD13 ILE A 58 4.408 -6.597 3.382 1.00 0.58 H new