USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 385 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 51 ASN : amide:sc= -2.76! C(o=-2.8!,f=-4.5!) USER MOD Set 1.2: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 35 CYS SG : rot -121:sc= -11.6! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.226 K(o=-11,f=-13) USER MOD Set 3.1: A 17 CYS SG : rot 50:sc= 0.707 USER MOD Set 3.2: A 20 CYS SG : rot 73:sc= -7.4! USER MOD Set 3.3: A 40 HIS : no HE2:sc= -0.358 K(o=-15,f=-22!) USER MOD Set 3.4: A 43 CYS SG : rot -117:sc= -7.58! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -39:sc= 0.0407 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.023) USER MOD Single : A 46 GLN : amide:sc= 0.789 K(o=0.79,f=-0.13) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.757 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.580 5.192 -2.767 1.00 0.98 N ATOM 201 CA GLU A 15 -8.454 4.347 -3.130 1.00 0.83 C ATOM 202 C GLU A 15 -7.158 5.133 -2.932 1.00 0.73 C ATOM 203 O GLU A 15 -6.651 5.778 -3.848 1.00 0.77 O ATOM 204 CB GLU A 15 -8.623 3.787 -4.549 1.00 0.95 C ATOM 205 CG GLU A 15 -9.903 2.940 -4.619 1.00 1.79 C ATOM 206 CD GLU A 15 -9.709 1.667 -5.448 1.00 2.35 C ATOM 207 OE1 GLU A 15 -9.391 0.630 -4.821 1.00 3.25 O ATOM 208 OE2 GLU A 15 -9.882 1.733 -6.684 1.00 2.62 O ATOM 0 HA GLU A 15 -8.410 3.474 -2.479 1.00 0.83 H new ATOM 0 HB2 GLU A 15 -8.675 4.603 -5.269 1.00 0.95 H new ATOM 0 HB3 GLU A 15 -7.758 3.180 -4.817 1.00 0.95 H new ATOM 0 HG2 GLU A 15 -10.214 2.670 -3.610 1.00 1.79 H new ATOM 0 HG3 GLU A 15 -10.707 3.535 -5.052 1.00 1.79 H new ATOM 215 N LYS A 16 -6.613 5.091 -1.712 1.00 0.75 N ATOM 216 CA LYS A 16 -5.473 5.902 -1.326 1.00 0.82 C ATOM 217 C LYS A 16 -4.330 5.032 -0.827 1.00 0.75 C ATOM 218 O LYS A 16 -4.507 4.161 0.021 1.00 0.83 O ATOM 219 CB LYS A 16 -5.915 6.927 -0.276 1.00 1.11 C ATOM 220 CG LYS A 16 -5.153 8.229 -0.475 1.00 1.64 C ATOM 221 CD LYS A 16 -5.710 9.382 0.364 1.00 1.38 C ATOM 222 CE LYS A 16 -5.032 10.662 -0.129 1.00 1.96 C ATOM 223 NZ LYS A 16 -5.469 11.867 0.603 1.00 2.42 N ATOM 0 H LYS A 16 -6.959 4.487 -0.966 1.00 0.75 H new ATOM 0 HA LYS A 16 -5.098 6.440 -2.196 1.00 0.82 H new ATOM 0 HB2 LYS A 16 -6.987 7.106 -0.358 1.00 1.11 H new ATOM 0 HB3 LYS A 16 -5.732 6.537 0.725 1.00 1.11 H new ATOM 0 HG2 LYS A 16 -4.105 8.073 -0.218 1.00 1.64 H new ATOM 0 HG3 LYS A 16 -5.185 8.505 -1.529 1.00 1.64 H new ATOM 0 HD2 LYS A 16 -6.792 9.452 0.254 1.00 1.38 H new ATOM 0 HD3 LYS A 16 -5.507 9.221 1.423 1.00 1.38 H new ATOM 0 HE2 LYS A 16 -3.952 10.555 -0.030 1.00 1.96 H new ATOM 0 HE3 LYS A 16 -5.243 10.792 -1.190 1.00 1.96 H new ATOM 0 HZ1 LYS A 16 -4.976 12.701 0.225 1.00 2.42 H new ATOM 0 HZ2 LYS A 16 -6.495 11.990 0.488 1.00 2.42 H new ATOM 0 HZ3 LYS A 16 -5.244 11.760 1.613 1.00 2.42 H new ATOM 237 N CYS A 17 -3.144 5.307 -1.356 1.00 0.67 N ATOM 238 CA CYS A 17 -1.903 4.661 -0.962 1.00 0.64 C ATOM 239 C CYS A 17 -1.556 5.182 0.430 1.00 0.70 C ATOM 240 O CYS A 17 -1.310 6.376 0.580 1.00 0.82 O ATOM 241 CB CYS A 17 -0.824 5.107 -1.960 1.00 0.62 C ATOM 242 SG CYS A 17 0.782 4.316 -1.654 1.00 0.73 S ATOM 0 H CYS A 17 -3.018 6.004 -2.090 1.00 0.67 H new ATOM 0 HA CYS A 17 -1.980 3.574 -0.953 1.00 0.64 H new ATOM 0 HB2 CYS A 17 -1.153 4.873 -2.973 1.00 0.62 H new ATOM 0 HB3 CYS A 17 -0.708 6.189 -1.904 1.00 0.62 H new ATOM 0 HG CYS A 17 0.619 3.031 -1.542 1.00 0.73 H new ATOM 247 N THR A 18 -1.489 4.319 1.446 1.00 0.68 N ATOM 248 CA THR A 18 -1.162 4.790 2.789 1.00 0.79 C ATOM 249 C THR A 18 0.270 5.316 2.890 1.00 0.69 C ATOM 250 O THR A 18 0.595 5.972 3.874 1.00 0.82 O ATOM 251 CB THR A 18 -1.426 3.713 3.847 1.00 0.91 C ATOM 252 OG1 THR A 18 -1.649 4.324 5.097 1.00 1.06 O ATOM 253 CG2 THR A 18 -0.248 2.756 3.994 1.00 0.88 C ATOM 0 H THR A 18 -1.653 3.315 1.367 1.00 0.68 H new ATOM 0 HA THR A 18 -1.828 5.629 2.990 1.00 0.79 H new ATOM 0 HB THR A 18 -2.299 3.148 3.521 1.00 0.91 H new ATOM 0 HG1 THR A 18 -1.045 5.089 5.200 1.00 1.06 H new ATOM 0 HG21 THR A 18 -0.478 2.009 4.754 1.00 0.88 H new ATOM 0 HG22 THR A 18 -0.062 2.259 3.042 1.00 0.88 H new ATOM 0 HG23 THR A 18 0.640 3.314 4.291 1.00 0.88 H new ATOM 261 N ILE A 19 1.143 4.974 1.937 1.00 0.52 N ATOM 262 CA ILE A 19 2.547 5.332 1.976 1.00 0.49 C ATOM 263 C ILE A 19 2.715 6.723 1.364 1.00 0.51 C ATOM 264 O ILE A 19 3.286 7.607 1.992 1.00 0.57 O ATOM 265 CB ILE A 19 3.341 4.242 1.248 1.00 0.43 C ATOM 266 CG1 ILE A 19 3.355 2.963 2.101 1.00 0.48 C ATOM 267 CG2 ILE A 19 4.771 4.704 0.982 1.00 0.44 C ATOM 268 CD1 ILE A 19 3.476 1.728 1.211 1.00 0.49 C ATOM 0 H ILE A 19 0.882 4.435 1.111 1.00 0.52 H new ATOM 0 HA ILE A 19 2.932 5.387 2.994 1.00 0.49 H new ATOM 0 HB ILE A 19 2.862 4.038 0.290 1.00 0.43 H new ATOM 0 HG12 ILE A 19 4.188 2.996 2.803 1.00 0.48 H new ATOM 0 HG13 ILE A 19 2.442 2.904 2.693 1.00 0.48 H new ATOM 0 HG21 ILE A 19 5.318 3.916 0.464 1.00 0.44 H new ATOM 0 HG22 ILE A 19 4.754 5.601 0.363 1.00 0.44 H new ATOM 0 HG23 ILE A 19 5.264 4.926 1.929 1.00 0.44 H new ATOM 0 HD11 ILE A 19 3.484 0.832 1.831 1.00 0.49 H new ATOM 0 HD12 ILE A 19 2.628 1.688 0.527 1.00 0.49 H new ATOM 0 HD13 ILE A 19 4.402 1.782 0.638 1.00 0.49 H new ATOM 280 N CYS A 20 2.205 6.926 0.143 1.00 0.53 N ATOM 281 CA CYS A 20 2.268 8.228 -0.513 1.00 0.62 C ATOM 282 C CYS A 20 1.243 9.188 0.104 1.00 0.63 C ATOM 283 O CYS A 20 1.279 10.381 -0.181 1.00 0.71 O ATOM 284 CB CYS A 20 1.929 8.093 -2.005 1.00 0.96 C ATOM 285 SG CYS A 20 3.005 6.902 -2.851 1.00 1.09 S ATOM 0 H CYS A 20 1.745 6.201 -0.407 1.00 0.53 H new ATOM 0 HA CYS A 20 3.280 8.612 -0.383 1.00 0.62 H new ATOM 0 HB2 CYS A 20 0.890 7.781 -2.112 1.00 0.96 H new ATOM 0 HB3 CYS A 20 2.020 9.067 -2.486 1.00 0.96 H new ATOM 0 HG CYS A 20 2.679 5.695 -2.496 1.00 1.09 H new ATOM 290 N LEU A 21 0.280 8.659 0.867 1.00 0.66 N ATOM 291 CA LEU A 21 -0.919 9.346 1.333 1.00 0.76 C ATOM 292 C LEU A 21 -1.550 10.169 0.211 1.00 0.81 C ATOM 293 O LEU A 21 -2.008 11.293 0.417 1.00 0.99 O ATOM 294 CB LEU A 21 -0.594 10.153 2.597 1.00 0.89 C ATOM 295 CG LEU A 21 -0.179 9.228 3.752 1.00 0.93 C ATOM 296 CD1 LEU A 21 0.446 10.054 4.871 1.00 1.11 C ATOM 297 CD2 LEU A 21 -1.381 8.461 4.315 1.00 0.96 C ATOM 0 H LEU A 21 0.322 7.692 1.189 1.00 0.66 H new ATOM 0 HA LEU A 21 -1.680 8.619 1.615 1.00 0.76 H new ATOM 0 HB2 LEU A 21 0.209 10.859 2.385 1.00 0.89 H new ATOM 0 HB3 LEU A 21 -1.464 10.740 2.891 1.00 0.89 H new ATOM 0 HG LEU A 21 0.541 8.509 3.361 1.00 0.93 H new ATOM 0 HD11 LEU A 21 0.739 9.396 5.689 1.00 1.11 H new ATOM 0 HD12 LEU A 21 1.325 10.575 4.491 1.00 1.11 H new ATOM 0 HD13 LEU A 21 -0.279 10.783 5.234 1.00 1.11 H new ATOM 0 HD21 LEU A 21 -1.052 7.816 5.130 1.00 0.96 H new ATOM 0 HD22 LEU A 21 -2.122 9.168 4.688 1.00 0.96 H new ATOM 0 HD23 LEU A 21 -1.825 7.852 3.528 1.00 0.96 H new ATOM 309 N SER A 22 -1.653 9.557 -0.970 1.00 0.77 N ATOM 310 CA SER A 22 -2.157 10.185 -2.180 1.00 0.84 C ATOM 311 C SER A 22 -3.039 9.176 -2.910 1.00 0.70 C ATOM 312 O SER A 22 -2.885 7.971 -2.705 1.00 0.68 O ATOM 313 CB SER A 22 -0.981 10.645 -3.046 1.00 0.97 C ATOM 314 OG SER A 22 -1.313 11.872 -3.660 1.00 1.69 O ATOM 0 H SER A 22 -1.379 8.584 -1.109 1.00 0.77 H new ATOM 0 HA SER A 22 -2.754 11.066 -1.945 1.00 0.84 H new ATOM 0 HB2 SER A 22 -0.086 10.760 -2.435 1.00 0.97 H new ATOM 0 HB3 SER A 22 -0.755 9.894 -3.803 1.00 0.97 H new ATOM 0 HG SER A 22 -0.564 12.173 -4.215 1.00 1.69 H new ATOM 320 N ILE A 23 -4.006 9.664 -3.688 1.00 0.69 N ATOM 321 CA ILE A 23 -4.970 8.831 -4.381 1.00 0.68 C ATOM 322 C ILE A 23 -4.280 8.085 -5.518 1.00 0.65 C ATOM 323 O ILE A 23 -3.226 8.497 -6.003 1.00 0.66 O ATOM 324 CB ILE A 23 -6.129 9.729 -4.851 1.00 0.79 C ATOM 325 CG1 ILE A 23 -6.971 10.205 -3.655 1.00 0.90 C ATOM 326 CG2 ILE A 23 -7.026 9.062 -5.888 1.00 0.82 C ATOM 327 CD1 ILE A 23 -7.848 9.112 -3.028 1.00 1.70 C ATOM 0 H ILE A 23 -4.137 10.662 -3.852 1.00 0.69 H new ATOM 0 HA ILE A 23 -5.387 8.066 -3.725 1.00 0.68 H new ATOM 0 HB ILE A 23 -5.667 10.588 -5.337 1.00 0.79 H new ATOM 0 HG12 ILE A 23 -6.304 10.603 -2.890 1.00 0.90 H new ATOM 0 HG13 ILE A 23 -7.610 11.027 -3.979 1.00 0.90 H new ATOM 0 HG21 ILE A 23 -7.822 9.749 -6.176 1.00 0.82 H new ATOM 0 HG22 ILE A 23 -6.435 8.802 -6.766 1.00 0.82 H new ATOM 0 HG23 ILE A 23 -7.463 8.158 -5.464 1.00 0.82 H new ATOM 0 HD11 ILE A 23 -8.409 9.530 -2.192 1.00 1.70 H new ATOM 0 HD12 ILE A 23 -8.543 8.729 -3.776 1.00 1.70 H new ATOM 0 HD13 ILE A 23 -7.216 8.299 -2.670 1.00 1.70 H new ATOM 339 N LEU A 24 -4.883 6.960 -5.887 1.00 0.64 N ATOM 340 CA LEU A 24 -4.461 6.053 -6.930 1.00 0.63 C ATOM 341 C LEU A 24 -5.218 6.383 -8.225 1.00 0.68 C ATOM 342 O LEU A 24 -5.756 7.474 -8.384 1.00 0.75 O ATOM 343 CB LEU A 24 -4.776 4.634 -6.418 1.00 0.62 C ATOM 344 CG LEU A 24 -4.038 4.322 -5.105 1.00 0.61 C ATOM 345 CD1 LEU A 24 -4.522 3.014 -4.490 1.00 0.64 C ATOM 346 CD2 LEU A 24 -2.540 4.243 -5.360 1.00 0.58 C ATOM 0 H LEU A 24 -5.737 6.643 -5.429 1.00 0.64 H new ATOM 0 HA LEU A 24 -3.398 6.137 -7.156 1.00 0.63 H new ATOM 0 HB2 LEU A 24 -5.850 4.534 -6.263 1.00 0.62 H new ATOM 0 HB3 LEU A 24 -4.493 3.903 -7.176 1.00 0.62 H new ATOM 0 HG LEU A 24 -4.251 5.127 -4.402 1.00 0.61 H new ATOM 0 HD11 LEU A 24 -3.979 2.825 -3.564 1.00 0.64 H new ATOM 0 HD12 LEU A 24 -5.589 3.085 -4.278 1.00 0.64 H new ATOM 0 HD13 LEU A 24 -4.344 2.196 -5.188 1.00 0.64 H new ATOM 0 HD21 LEU A 24 -2.023 4.022 -4.426 1.00 0.58 H new ATOM 0 HD22 LEU A 24 -2.335 3.454 -6.084 1.00 0.58 H new ATOM 0 HD23 LEU A 24 -2.187 5.196 -5.753 1.00 0.58 H new ATOM 358 N GLU A 25 -5.314 5.439 -9.153 1.00 0.70 N ATOM 359 CA GLU A 25 -6.315 5.464 -10.208 1.00 0.75 C ATOM 360 C GLU A 25 -6.724 4.040 -10.600 1.00 0.79 C ATOM 361 O GLU A 25 -6.144 3.056 -10.130 1.00 0.84 O ATOM 362 CB GLU A 25 -5.835 6.276 -11.423 1.00 0.76 C ATOM 363 CG GLU A 25 -4.727 5.591 -12.237 1.00 0.78 C ATOM 364 CD GLU A 25 -4.355 6.379 -13.499 1.00 0.92 C ATOM 365 OE1 GLU A 25 -5.261 7.015 -14.084 1.00 2.30 O ATOM 366 OE2 GLU A 25 -3.164 6.327 -13.880 1.00 1.63 O ATOM 0 H GLU A 25 -4.694 4.630 -9.194 1.00 0.70 H new ATOM 0 HA GLU A 25 -7.200 5.969 -9.821 1.00 0.75 H new ATOM 0 HB2 GLU A 25 -6.686 6.468 -12.077 1.00 0.76 H new ATOM 0 HB3 GLU A 25 -5.472 7.245 -11.079 1.00 0.76 H new ATOM 0 HG2 GLU A 25 -3.842 5.472 -11.612 1.00 0.78 H new ATOM 0 HG3 GLU A 25 -5.054 4.590 -12.520 1.00 0.78 H new ATOM 373 N GLU A 26 -7.732 3.922 -11.470 1.00 0.84 N ATOM 374 CA GLU A 26 -8.262 2.638 -11.900 1.00 0.88 C ATOM 375 C GLU A 26 -7.188 1.846 -12.651 1.00 0.87 C ATOM 376 O GLU A 26 -6.815 2.191 -13.769 1.00 1.02 O ATOM 377 CB GLU A 26 -9.513 2.855 -12.769 1.00 1.04 C ATOM 378 CG GLU A 26 -10.122 1.519 -13.222 1.00 1.10 C ATOM 379 CD GLU A 26 -11.429 1.703 -14.002 1.00 1.95 C ATOM 380 OE1 GLU A 26 -11.416 2.475 -14.986 1.00 3.24 O ATOM 381 OE2 GLU A 26 -12.423 1.047 -13.619 1.00 2.39 O ATOM 0 H GLU A 26 -8.201 4.723 -11.894 1.00 0.84 H new ATOM 0 HA GLU A 26 -8.553 2.055 -11.026 1.00 0.88 H new ATOM 0 HB2 GLU A 26 -10.255 3.422 -12.206 1.00 1.04 H new ATOM 0 HB3 GLU A 26 -9.251 3.452 -13.643 1.00 1.04 H new ATOM 0 HG2 GLU A 26 -9.402 0.988 -13.845 1.00 1.10 H new ATOM 0 HG3 GLU A 26 -10.309 0.894 -12.349 1.00 1.10 H new ATOM 388 N GLY A 27 -6.709 0.756 -12.048 1.00 1.06 N ATOM 389 CA GLY A 27 -5.784 -0.151 -12.710 1.00 1.30 C ATOM 390 C GLY A 27 -4.344 0.354 -12.677 1.00 1.10 C ATOM 391 O GLY A 27 -3.531 -0.063 -13.500 1.00 1.24 O ATOM 0 H GLY A 27 -6.952 0.483 -11.096 1.00 1.06 H new ATOM 0 HA2 GLY A 27 -5.834 -1.129 -12.231 1.00 1.30 H new ATOM 0 HA3 GLY A 27 -6.094 -0.288 -13.746 1.00 1.30 H new ATOM 395 N GLU A 28 -4.012 1.227 -11.724 1.00 0.96 N ATOM 396 CA GLU A 28 -2.652 1.678 -11.502 1.00 0.84 C ATOM 397 C GLU A 28 -1.798 0.516 -10.982 1.00 0.72 C ATOM 398 O GLU A 28 -2.314 -0.526 -10.571 1.00 0.73 O ATOM 399 CB GLU A 28 -2.711 2.820 -10.485 1.00 0.85 C ATOM 400 CG GLU A 28 -1.457 3.702 -10.463 1.00 0.98 C ATOM 401 CD GLU A 28 -1.611 4.852 -9.474 1.00 1.66 C ATOM 402 OE1 GLU A 28 -0.782 5.790 -9.508 1.00 2.49 O ATOM 403 OE2 GLU A 28 -2.487 4.743 -8.593 1.00 2.97 O ATOM 0 H GLU A 28 -4.690 1.639 -11.084 1.00 0.96 H new ATOM 0 HA GLU A 28 -2.196 2.029 -12.427 1.00 0.84 H new ATOM 0 HB2 GLU A 28 -3.577 3.444 -10.705 1.00 0.85 H new ATOM 0 HB3 GLU A 28 -2.864 2.400 -9.491 1.00 0.85 H new ATOM 0 HG2 GLU A 28 -0.590 3.100 -10.193 1.00 0.98 H new ATOM 0 HG3 GLU A 28 -1.271 4.099 -11.461 1.00 0.98 H new ATOM 410 N ASP A 29 -0.478 0.694 -10.956 1.00 0.67 N ATOM 411 CA ASP A 29 0.404 -0.247 -10.293 1.00 0.66 C ATOM 412 C ASP A 29 0.092 -0.259 -8.803 1.00 0.63 C ATOM 413 O ASP A 29 0.369 0.688 -8.075 1.00 0.79 O ATOM 414 CB ASP A 29 1.877 0.068 -10.572 1.00 0.78 C ATOM 415 CG ASP A 29 2.453 1.255 -9.786 1.00 2.99 C ATOM 416 OD1 ASP A 29 3.184 1.008 -8.793 1.00 4.44 O ATOM 417 OD2 ASP A 29 2.168 2.396 -10.204 1.00 4.04 O ATOM 0 H ASP A 29 -0.001 1.485 -11.389 1.00 0.67 H new ATOM 0 HA ASP A 29 0.229 -1.246 -10.693 1.00 0.66 H new ATOM 0 HB2 ASP A 29 2.470 -0.818 -10.347 1.00 0.78 H new ATOM 0 HB3 ASP A 29 1.994 0.267 -11.637 1.00 0.78 H new ATOM 422 N VAL A 30 -0.501 -1.348 -8.335 1.00 0.52 N ATOM 423 CA VAL A 30 -0.824 -1.524 -6.931 1.00 0.53 C ATOM 424 C VAL A 30 -0.567 -2.973 -6.554 1.00 0.51 C ATOM 425 O VAL A 30 -0.124 -3.770 -7.382 1.00 0.58 O ATOM 426 CB VAL A 30 -2.262 -1.070 -6.605 1.00 0.61 C ATOM 427 CG1 VAL A 30 -2.498 0.396 -6.977 1.00 0.66 C ATOM 428 CG2 VAL A 30 -3.327 -1.929 -7.296 1.00 0.71 C ATOM 0 H VAL A 30 -0.772 -2.136 -8.923 1.00 0.52 H new ATOM 0 HA VAL A 30 -0.181 -0.884 -6.327 1.00 0.53 H new ATOM 0 HB VAL A 30 -2.361 -1.193 -5.526 1.00 0.61 H new ATOM 0 HG11 VAL A 30 -3.523 0.673 -6.731 1.00 0.66 H new ATOM 0 HG12 VAL A 30 -1.807 1.029 -6.420 1.00 0.66 H new ATOM 0 HG13 VAL A 30 -2.333 0.531 -8.046 1.00 0.66 H new ATOM 0 HG21 VAL A 30 -4.319 -1.563 -7.030 1.00 0.71 H new ATOM 0 HG22 VAL A 30 -3.197 -1.871 -8.377 1.00 0.71 H new ATOM 0 HG23 VAL A 30 -3.224 -2.965 -6.974 1.00 0.71 H new ATOM 438 N ARG A 31 -0.820 -3.331 -5.300 1.00 0.64 N ATOM 439 CA ARG A 31 -0.658 -4.688 -4.825 1.00 0.67 C ATOM 440 C ARG A 31 -1.737 -4.992 -3.804 1.00 0.82 C ATOM 441 O ARG A 31 -2.445 -4.090 -3.361 1.00 1.00 O ATOM 442 CB ARG A 31 0.745 -4.856 -4.240 1.00 0.76 C ATOM 443 CG ARG A 31 0.924 -4.100 -2.912 1.00 2.89 C ATOM 444 CD ARG A 31 1.494 -5.060 -1.871 1.00 3.56 C ATOM 445 NE ARG A 31 2.845 -5.538 -2.210 1.00 3.48 N ATOM 446 CZ ARG A 31 3.227 -6.813 -2.382 1.00 3.36 C ATOM 447 NH1 ARG A 31 4.492 -7.073 -2.718 1.00 3.80 N ATOM 448 NH2 ARG A 31 2.369 -7.824 -2.226 1.00 3.45 N ATOM 0 H ARG A 31 -1.145 -2.680 -4.585 1.00 0.64 H new ATOM 0 HA ARG A 31 -0.764 -5.397 -5.646 1.00 0.67 H new ATOM 0 HB2 ARG A 31 0.944 -5.916 -4.081 1.00 0.76 H new ATOM 0 HB3 ARG A 31 1.481 -4.498 -4.960 1.00 0.76 H new ATOM 0 HG2 ARG A 31 1.594 -3.251 -3.049 1.00 2.89 H new ATOM 0 HG3 ARG A 31 -0.032 -3.701 -2.573 1.00 2.89 H new ATOM 0 HD2 ARG A 31 1.523 -4.562 -0.902 1.00 3.56 H new ATOM 0 HD3 ARG A 31 0.826 -5.916 -1.769 1.00 3.56 H new ATOM 0 HE ARG A 31 3.566 -4.826 -2.326 1.00 3.48 H new ATOM 0 HH11 ARG A 31 5.155 -6.307 -2.841 1.00 3.80 H new ATOM 0 HH12 ARG A 31 4.796 -8.037 -2.852 1.00 3.80 H new ATOM 0 HH21 ARG A 31 1.400 -7.635 -1.971 1.00 3.45 H new ATOM 0 HH22 ARG A 31 2.683 -8.785 -2.362 1.00 3.45 H new ATOM 462 N ARG A 32 -1.773 -6.239 -3.342 1.00 0.80 N ATOM 463 CA ARG A 32 -2.533 -6.625 -2.170 1.00 0.79 C ATOM 464 C ARG A 32 -1.538 -7.151 -1.153 1.00 0.63 C ATOM 465 O ARG A 32 -0.531 -7.758 -1.521 1.00 0.78 O ATOM 466 CB ARG A 32 -3.582 -7.677 -2.570 1.00 1.01 C ATOM 467 CG ARG A 32 -4.257 -8.365 -1.375 1.00 1.69 C ATOM 468 CD ARG A 32 -5.035 -7.382 -0.495 1.00 0.81 C ATOM 469 NE ARG A 32 -6.380 -7.120 -1.031 1.00 1.11 N ATOM 470 CZ ARG A 32 -7.163 -6.084 -0.698 1.00 1.96 C ATOM 471 NH1 ARG A 32 -8.432 -6.050 -1.107 1.00 2.37 N ATOM 472 NH2 ARG A 32 -6.681 -5.089 0.044 1.00 3.42 N ATOM 0 H ARG A 32 -1.270 -7.012 -3.778 1.00 0.80 H new ATOM 0 HA ARG A 32 -3.079 -5.788 -1.734 1.00 0.79 H new ATOM 0 HB2 ARG A 32 -4.347 -7.199 -3.182 1.00 1.01 H new ATOM 0 HB3 ARG A 32 -3.104 -8.435 -3.191 1.00 1.01 H new ATOM 0 HG2 ARG A 32 -4.935 -9.136 -1.740 1.00 1.69 H new ATOM 0 HG3 ARG A 32 -3.499 -8.866 -0.772 1.00 1.69 H new ATOM 0 HD2 ARG A 32 -5.117 -7.784 0.515 1.00 0.81 H new ATOM 0 HD3 ARG A 32 -4.484 -6.445 -0.421 1.00 0.81 H new ATOM 0 HE ARG A 32 -6.748 -7.783 -1.714 1.00 1.11 H new ATOM 0 HH11 ARG A 32 -8.806 -6.812 -1.673 1.00 2.37 H new ATOM 0 HH12 ARG A 32 -9.028 -5.262 -0.854 1.00 2.37 H new ATOM 0 HH21 ARG A 32 -5.712 -5.113 0.362 1.00 3.42 H new ATOM 0 HH22 ARG A 32 -7.281 -4.303 0.295 1.00 3.42 H new ATOM 486 N LEU A 33 -1.817 -6.895 0.120 1.00 0.60 N ATOM 487 CA LEU A 33 -1.060 -7.366 1.252 1.00 0.50 C ATOM 488 C LEU A 33 -2.051 -7.939 2.258 1.00 0.44 C ATOM 489 O LEU A 33 -3.230 -7.584 2.205 1.00 0.48 O ATOM 490 CB LEU A 33 -0.198 -6.213 1.783 1.00 0.57 C ATOM 491 CG LEU A 33 -0.954 -4.880 1.931 1.00 0.56 C ATOM 492 CD1 LEU A 33 -0.561 -4.261 3.270 1.00 0.76 C ATOM 493 CD2 LEU A 33 -0.608 -3.912 0.797 1.00 0.84 C ATOM 0 H LEU A 33 -2.618 -6.325 0.394 1.00 0.60 H new ATOM 0 HA LEU A 33 -0.362 -8.165 1.001 1.00 0.50 H new ATOM 0 HB2 LEU A 33 0.211 -6.496 2.753 1.00 0.57 H new ATOM 0 HB3 LEU A 33 0.648 -6.066 1.111 1.00 0.57 H new ATOM 0 HG LEU A 33 -2.027 -5.069 1.887 1.00 0.56 H new ATOM 0 HD11 LEU A 33 -1.084 -3.313 3.400 1.00 0.76 H new ATOM 0 HD12 LEU A 33 -0.833 -4.940 4.078 1.00 0.76 H new ATOM 0 HD13 LEU A 33 0.515 -4.087 3.289 1.00 0.76 H new ATOM 0 HD21 LEU A 33 -1.159 -2.981 0.932 1.00 0.84 H new ATOM 0 HD22 LEU A 33 0.462 -3.705 0.809 1.00 0.84 H new ATOM 0 HD23 LEU A 33 -0.880 -4.359 -0.159 1.00 0.84 H new ATOM 505 N PRO A 34 -1.613 -8.874 3.114 1.00 0.46 N ATOM 506 CA PRO A 34 -2.511 -9.777 3.815 1.00 0.57 C ATOM 507 C PRO A 34 -3.393 -9.015 4.794 1.00 0.63 C ATOM 508 O PRO A 34 -4.579 -9.312 4.901 1.00 0.66 O ATOM 509 CB PRO A 34 -1.629 -10.832 4.483 1.00 0.66 C ATOM 510 CG PRO A 34 -0.261 -10.161 4.592 1.00 0.59 C ATOM 511 CD PRO A 34 -0.225 -9.159 3.441 1.00 0.48 C ATOM 0 HA PRO A 34 -3.209 -10.267 3.136 1.00 0.57 H new ATOM 0 HB2 PRO A 34 -2.015 -11.111 5.463 1.00 0.66 H new ATOM 0 HB3 PRO A 34 -1.579 -11.744 3.888 1.00 0.66 H new ATOM 0 HG2 PRO A 34 -0.140 -9.663 5.554 1.00 0.59 H new ATOM 0 HG3 PRO A 34 0.545 -10.890 4.507 1.00 0.59 H new ATOM 0 HD2 PRO A 34 0.302 -8.250 3.731 1.00 0.48 H new ATOM 0 HD3 PRO A 34 0.302 -9.572 2.581 1.00 0.48 H new ATOM 519 N CYS A 35 -2.864 -7.964 5.428 1.00 0.73 N ATOM 520 CA CYS A 35 -3.699 -6.985 6.108 1.00 0.74 C ATOM 521 C CYS A 35 -4.193 -5.962 5.072 1.00 0.96 C ATOM 522 O CYS A 35 -3.847 -4.765 5.145 1.00 1.72 O ATOM 523 CB CYS A 35 -2.908 -6.380 7.271 1.00 1.16 C ATOM 524 SG CYS A 35 -3.755 -4.924 7.940 1.00 1.76 S ATOM 0 H CYS A 35 -1.863 -7.775 5.481 1.00 0.73 H new ATOM 0 HA CYS A 35 -4.589 -7.434 6.549 1.00 0.74 H new ATOM 0 HB2 CYS A 35 -2.781 -7.125 8.057 1.00 1.16 H new ATOM 0 HB3 CYS A 35 -1.910 -6.102 6.932 1.00 1.16 H new ATOM 0 HG CYS A 35 -2.978 -3.887 7.842 1.00 1.76 H new ATOM 529 N MET A 36 -5.006 -6.491 4.144 1.00 0.68 N ATOM 530 CA MET A 36 -6.178 -6.012 3.418 1.00 0.74 C ATOM 531 C MET A 36 -6.120 -4.556 3.014 1.00 0.69 C ATOM 532 O MET A 36 -7.138 -3.887 2.855 1.00 0.98 O ATOM 533 CB MET A 36 -7.463 -6.377 4.183 1.00 1.01 C ATOM 534 CG MET A 36 -7.818 -7.856 3.992 1.00 2.03 C ATOM 535 SD MET A 36 -8.256 -8.294 2.282 1.00 3.44 S ATOM 536 CE MET A 36 -8.808 -10.002 2.535 1.00 5.02 C ATOM 0 H MET A 36 -4.808 -7.443 3.837 1.00 0.68 H new ATOM 0 HA MET A 36 -6.187 -6.535 2.462 1.00 0.74 H new ATOM 0 HB2 MET A 36 -7.331 -6.166 5.244 1.00 1.01 H new ATOM 0 HB3 MET A 36 -8.287 -5.754 3.834 1.00 1.01 H new ATOM 0 HG2 MET A 36 -6.972 -8.466 4.308 1.00 2.03 H new ATOM 0 HG3 MET A 36 -8.653 -8.106 4.646 1.00 2.03 H new ATOM 0 HE1 MET A 36 -9.116 -10.430 1.581 1.00 5.02 H new ATOM 0 HE2 MET A 36 -7.990 -10.591 2.950 1.00 5.02 H new ATOM 0 HE3 MET A 36 -9.650 -10.013 3.227 1.00 5.02 H new ATOM 546 N HIS A 37 -4.924 -4.102 2.683 1.00 0.61 N ATOM 547 CA HIS A 37 -4.727 -2.775 2.158 1.00 0.57 C ATOM 548 C HIS A 37 -4.210 -2.906 0.729 1.00 0.62 C ATOM 549 O HIS A 37 -3.948 -4.022 0.268 1.00 1.14 O ATOM 550 CB HIS A 37 -3.808 -1.999 3.107 1.00 0.61 C ATOM 551 CG HIS A 37 -4.506 -1.503 4.355 1.00 0.77 C ATOM 552 ND1 HIS A 37 -4.367 -1.997 5.661 1.00 1.04 N ATOM 553 CD2 HIS A 37 -5.339 -0.421 4.379 1.00 0.97 C ATOM 554 CE1 HIS A 37 -5.108 -1.193 6.434 1.00 1.29 C ATOM 555 NE2 HIS A 37 -5.711 -0.243 5.693 1.00 1.26 N ATOM 0 H HIS A 37 -4.067 -4.647 2.773 1.00 0.61 H new ATOM 0 HA HIS A 37 -5.651 -2.199 2.104 1.00 0.57 H new ATOM 0 HB2 HIS A 37 -2.975 -2.639 3.397 1.00 0.61 H new ATOM 0 HB3 HIS A 37 -3.385 -1.147 2.574 1.00 0.61 H new ATOM 0 HD1 HIS A 37 -3.816 -2.802 5.960 1.00 1.04 H new ATOM 0 HD2 HIS A 37 -5.646 0.177 3.534 1.00 0.97 H new ATOM 0 HE1 HIS A 37 -5.209 -1.292 7.505 1.00 1.29 H new ATOM 563 N LEU A 38 -4.121 -1.783 0.016 1.00 0.60 N ATOM 564 CA LEU A 38 -3.653 -1.727 -1.358 1.00 0.65 C ATOM 565 C LEU A 38 -2.642 -0.596 -1.442 1.00 0.64 C ATOM 566 O LEU A 38 -2.950 0.535 -1.081 1.00 0.74 O ATOM 567 CB LEU A 38 -4.816 -1.574 -2.359 1.00 0.85 C ATOM 568 CG LEU A 38 -5.470 -0.183 -2.491 1.00 1.52 C ATOM 569 CD1 LEU A 38 -6.529 -0.247 -3.593 1.00 1.96 C ATOM 570 CD2 LEU A 38 -6.153 0.295 -1.204 1.00 3.04 C ATOM 0 H LEU A 38 -4.379 -0.870 0.391 1.00 0.60 H new ATOM 0 HA LEU A 38 -3.174 -2.665 -1.639 1.00 0.65 H new ATOM 0 HB2 LEU A 38 -4.452 -1.868 -3.343 1.00 0.85 H new ATOM 0 HB3 LEU A 38 -5.594 -2.285 -2.081 1.00 0.85 H new ATOM 0 HG LEU A 38 -4.672 0.523 -2.720 1.00 1.52 H new ATOM 0 HD11 LEU A 38 -7.002 0.729 -3.700 1.00 1.96 H new ATOM 0 HD12 LEU A 38 -6.057 -0.527 -4.535 1.00 1.96 H new ATOM 0 HD13 LEU A 38 -7.283 -0.989 -3.330 1.00 1.96 H new ATOM 0 HD21 LEU A 38 -6.591 1.279 -1.369 1.00 3.04 H new ATOM 0 HD22 LEU A 38 -6.937 -0.409 -0.925 1.00 3.04 H new ATOM 0 HD23 LEU A 38 -5.417 0.355 -0.402 1.00 3.04 H new ATOM 582 N PHE A 39 -1.416 -0.916 -1.848 1.00 0.61 N ATOM 583 CA PHE A 39 -0.304 0.026 -1.917 1.00 0.66 C ATOM 584 C PHE A 39 0.214 0.022 -3.350 1.00 0.60 C ATOM 585 O PHE A 39 0.057 -0.994 -4.027 1.00 0.72 O ATOM 586 CB PHE A 39 0.796 -0.421 -0.938 1.00 0.78 C ATOM 587 CG PHE A 39 0.447 -0.407 0.549 1.00 0.91 C ATOM 588 CD1 PHE A 39 1.224 -1.159 1.448 1.00 2.61 C ATOM 589 CD2 PHE A 39 -0.659 0.310 1.048 1.00 1.47 C ATOM 590 CE1 PHE A 39 0.874 -1.241 2.808 1.00 2.73 C ATOM 591 CE2 PHE A 39 -1.043 0.186 2.392 1.00 1.52 C ATOM 592 CZ PHE A 39 -0.280 -0.591 3.275 1.00 1.28 C ATOM 0 H PHE A 39 -1.163 -1.859 -2.145 1.00 0.61 H new ATOM 0 HA PHE A 39 -0.618 1.033 -1.641 1.00 0.66 H new ATOM 0 HB2 PHE A 39 1.097 -1.434 -1.206 1.00 0.78 H new ATOM 0 HB3 PHE A 39 1.665 0.220 -1.088 1.00 0.78 H new ATOM 0 HD1 PHE A 39 2.100 -1.680 1.090 1.00 2.61 H new ATOM 0 HD2 PHE A 39 -1.216 0.961 0.390 1.00 1.47 H new ATOM 0 HE1 PHE A 39 1.492 -1.803 3.492 1.00 2.73 H new ATOM 0 HE2 PHE A 39 -1.929 0.691 2.747 1.00 1.52 H new ATOM 0 HZ PHE A 39 -0.578 -0.689 4.308 1.00 1.28 H new ATOM 602 N HIS A 40 0.828 1.119 -3.816 1.00 0.51 N ATOM 603 CA HIS A 40 1.440 1.129 -5.148 1.00 0.46 C ATOM 604 C HIS A 40 2.480 0.018 -5.238 1.00 0.48 C ATOM 605 O HIS A 40 3.092 -0.320 -4.225 1.00 0.59 O ATOM 606 CB HIS A 40 2.164 2.438 -5.476 1.00 0.49 C ATOM 607 CG HIS A 40 1.306 3.632 -5.786 1.00 0.43 C ATOM 608 ND1 HIS A 40 1.224 4.778 -4.998 1.00 0.60 N ATOM 609 CD2 HIS A 40 0.645 3.843 -6.958 1.00 0.48 C ATOM 610 CE1 HIS A 40 0.502 5.660 -5.706 1.00 0.77 C ATOM 611 NE2 HIS A 40 0.134 5.121 -6.884 1.00 0.70 N ATOM 0 H HIS A 40 0.912 1.995 -3.300 1.00 0.51 H new ATOM 0 HA HIS A 40 0.620 0.997 -5.854 1.00 0.46 H new ATOM 0 HB2 HIS A 40 2.805 2.691 -4.632 1.00 0.49 H new ATOM 0 HB3 HIS A 40 2.817 2.259 -6.330 1.00 0.49 H new ATOM 0 HD1 HIS A 40 1.630 4.918 -4.073 1.00 0.60 H new ATOM 0 HD2 HIS A 40 0.542 3.149 -7.779 1.00 0.48 H new ATOM 0 HE1 HIS A 40 0.252 6.658 -5.378 1.00 0.77 H new ATOM 619 N GLN A 41 2.748 -0.487 -6.442 1.00 0.46 N ATOM 620 CA GLN A 41 3.833 -1.431 -6.652 1.00 0.49 C ATOM 621 C GLN A 41 5.166 -0.761 -6.312 1.00 0.53 C ATOM 622 O GLN A 41 6.013 -1.368 -5.662 1.00 0.95 O ATOM 623 CB GLN A 41 3.828 -1.932 -8.105 1.00 0.55 C ATOM 624 CG GLN A 41 4.595 -3.256 -8.255 1.00 1.09 C ATOM 625 CD GLN A 41 3.712 -4.482 -8.494 1.00 1.15 C ATOM 626 OE1 GLN A 41 4.133 -5.431 -9.142 1.00 1.77 O ATOM 627 NE2 GLN A 41 2.489 -4.522 -7.980 1.00 1.78 N ATOM 0 H GLN A 41 2.224 -0.254 -7.286 1.00 0.46 H new ATOM 0 HA GLN A 41 3.696 -2.292 -5.998 1.00 0.49 H new ATOM 0 HB2 GLN A 41 2.799 -2.068 -8.439 1.00 0.55 H new ATOM 0 HB3 GLN A 41 4.276 -1.177 -8.751 1.00 0.55 H new ATOM 0 HG2 GLN A 41 5.296 -3.162 -9.085 1.00 1.09 H new ATOM 0 HG3 GLN A 41 5.187 -3.421 -7.355 1.00 1.09 H new ATOM 0 HE21 GLN A 41 2.137 -3.732 -7.440 1.00 1.78 H new ATOM 0 HE22 GLN A 41 1.901 -5.343 -8.125 1.00 1.78 H new ATOM 636 N VAL A 42 5.371 0.487 -6.747 1.00 0.66 N ATOM 637 CA VAL A 42 6.620 1.182 -6.449 1.00 0.66 C ATOM 638 C VAL A 42 6.738 1.459 -4.946 1.00 0.62 C ATOM 639 O VAL A 42 7.714 1.043 -4.329 1.00 0.68 O ATOM 640 CB VAL A 42 6.771 2.452 -7.301 1.00 0.67 C ATOM 641 CG1 VAL A 42 8.137 3.103 -7.051 1.00 0.85 C ATOM 642 CG2 VAL A 42 6.680 2.101 -8.792 1.00 0.88 C ATOM 0 H VAL A 42 4.700 1.025 -7.296 1.00 0.66 H new ATOM 0 HA VAL A 42 7.452 0.532 -6.721 1.00 0.66 H new ATOM 0 HB VAL A 42 5.972 3.140 -7.024 1.00 0.67 H new ATOM 0 HG11 VAL A 42 8.229 4.001 -7.661 1.00 0.85 H new ATOM 0 HG12 VAL A 42 8.226 3.369 -5.998 1.00 0.85 H new ATOM 0 HG13 VAL A 42 8.928 2.402 -7.316 1.00 0.85 H new ATOM 0 HG21 VAL A 42 6.788 3.008 -9.387 1.00 0.88 H new ATOM 0 HG22 VAL A 42 7.475 1.401 -9.050 1.00 0.88 H new ATOM 0 HG23 VAL A 42 5.712 1.644 -9.000 1.00 0.88 H new ATOM 652 N CYS A 43 5.767 2.151 -4.336 1.00 0.55 N ATOM 653 CA CYS A 43 5.872 2.548 -2.932 1.00 0.56 C ATOM 654 C CYS A 43 6.135 1.322 -2.054 1.00 0.60 C ATOM 655 O CYS A 43 6.943 1.365 -1.128 1.00 0.63 O ATOM 656 CB CYS A 43 4.558 3.184 -2.462 1.00 0.52 C ATOM 657 SG CYS A 43 4.160 4.671 -3.414 1.00 0.50 S ATOM 0 H CYS A 43 4.904 2.445 -4.793 1.00 0.55 H new ATOM 0 HA CYS A 43 6.692 3.261 -2.846 1.00 0.56 H new ATOM 0 HB2 CYS A 43 3.748 2.461 -2.559 1.00 0.52 H new ATOM 0 HB3 CYS A 43 4.634 3.438 -1.405 1.00 0.52 H new ATOM 0 HG CYS A 43 4.148 5.702 -2.623 1.00 0.50 H new ATOM 662 N VAL A 44 5.401 0.235 -2.300 1.00 0.62 N ATOM 663 CA VAL A 44 5.467 -0.909 -1.420 1.00 0.63 C ATOM 664 C VAL A 44 6.789 -1.659 -1.539 1.00 0.63 C ATOM 665 O VAL A 44 7.103 -2.441 -0.651 1.00 0.62 O ATOM 666 CB VAL A 44 4.278 -1.831 -1.657 1.00 0.78 C ATOM 667 CG1 VAL A 44 4.511 -2.650 -2.917 1.00 0.92 C ATOM 668 CG2 VAL A 44 4.089 -2.753 -0.457 1.00 0.93 C ATOM 0 H VAL A 44 4.766 0.133 -3.092 1.00 0.62 H new ATOM 0 HA VAL A 44 5.417 -0.538 -0.396 1.00 0.63 H new ATOM 0 HB VAL A 44 3.376 -1.232 -1.784 1.00 0.78 H new ATOM 0 HG11 VAL A 44 3.659 -3.309 -3.085 1.00 0.92 H new ATOM 0 HG12 VAL A 44 4.626 -1.981 -3.770 1.00 0.92 H new ATOM 0 HG13 VAL A 44 5.415 -3.248 -2.800 1.00 0.92 H new ATOM 0 HG21 VAL A 44 3.237 -3.410 -0.633 1.00 0.93 H new ATOM 0 HG22 VAL A 44 4.987 -3.354 -0.315 1.00 0.93 H new ATOM 0 HG23 VAL A 44 3.908 -2.155 0.436 1.00 0.93 H new ATOM 678 N ASP A 45 7.556 -1.468 -2.611 1.00 0.67 N ATOM 679 CA ASP A 45 8.904 -2.017 -2.669 1.00 0.75 C ATOM 680 C ASP A 45 9.692 -1.466 -1.486 1.00 0.62 C ATOM 681 O ASP A 45 10.088 -2.205 -0.587 1.00 0.63 O ATOM 682 CB ASP A 45 9.585 -1.672 -3.994 1.00 0.89 C ATOM 683 CG ASP A 45 11.051 -2.082 -3.943 1.00 1.73 C ATOM 684 OD1 ASP A 45 11.313 -3.293 -4.098 1.00 1.93 O ATOM 685 OD2 ASP A 45 11.884 -1.177 -3.706 1.00 3.23 O ATOM 0 H ASP A 45 7.270 -0.945 -3.439 1.00 0.67 H new ATOM 0 HA ASP A 45 8.862 -3.105 -2.612 1.00 0.75 H new ATOM 0 HB2 ASP A 45 9.083 -2.184 -4.815 1.00 0.89 H new ATOM 0 HB3 ASP A 45 9.504 -0.602 -4.188 1.00 0.89 H new ATOM 690 N GLN A 46 9.856 -0.146 -1.438 1.00 0.56 N ATOM 691 CA GLN A 46 10.604 0.483 -0.362 1.00 0.55 C ATOM 692 C GLN A 46 9.941 0.263 0.994 1.00 0.49 C ATOM 693 O GLN A 46 10.634 0.217 2.008 1.00 0.55 O ATOM 694 CB GLN A 46 10.823 1.970 -0.668 1.00 0.57 C ATOM 695 CG GLN A 46 11.748 2.162 -1.878 1.00 0.66 C ATOM 696 CD GLN A 46 13.167 1.681 -1.579 1.00 1.48 C ATOM 697 OE1 GLN A 46 13.919 2.352 -0.881 1.00 2.34 O ATOM 698 NE2 GLN A 46 13.559 0.519 -2.081 1.00 2.63 N ATOM 0 H GLN A 46 9.481 0.503 -2.130 1.00 0.56 H new ATOM 0 HA GLN A 46 11.583 0.007 -0.300 1.00 0.55 H new ATOM 0 HB2 GLN A 46 9.863 2.448 -0.862 1.00 0.57 H new ATOM 0 HB3 GLN A 46 11.254 2.463 0.203 1.00 0.57 H new ATOM 0 HG2 GLN A 46 11.350 1.615 -2.732 1.00 0.66 H new ATOM 0 HG3 GLN A 46 11.771 3.216 -2.157 1.00 0.66 H new ATOM 0 HE21 GLN A 46 12.921 -0.028 -2.660 1.00 2.63 H new ATOM 0 HE22 GLN A 46 14.498 0.171 -1.888 1.00 2.63 H new ATOM 707 N ALA A 47 8.622 0.094 1.039 1.00 0.41 N ATOM 708 CA ALA A 47 7.947 -0.274 2.270 1.00 0.38 C ATOM 709 C ALA A 47 8.449 -1.629 2.778 1.00 0.39 C ATOM 710 O ALA A 47 9.088 -1.699 3.820 1.00 0.49 O ATOM 711 CB ALA A 47 6.443 -0.294 2.024 1.00 0.43 C ATOM 0 H ALA A 47 8.004 0.207 0.235 1.00 0.41 H new ATOM 0 HA ALA A 47 8.168 0.461 3.044 1.00 0.38 H new ATOM 0 HB1 ALA A 47 5.927 -0.570 2.944 1.00 0.43 H new ATOM 0 HB2 ALA A 47 6.113 0.695 1.706 1.00 0.43 H new ATOM 0 HB3 ALA A 47 6.211 -1.022 1.246 1.00 0.43 H new ATOM 717 N LEU A 48 8.157 -2.701 2.042 1.00 0.35 N ATOM 718 CA LEU A 48 8.444 -4.087 2.371 1.00 0.40 C ATOM 719 C LEU A 48 9.922 -4.287 2.701 1.00 0.47 C ATOM 720 O LEU A 48 10.239 -4.930 3.701 1.00 0.53 O ATOM 721 CB LEU A 48 7.956 -4.951 1.195 1.00 0.45 C ATOM 722 CG LEU A 48 7.965 -6.465 1.460 1.00 0.55 C ATOM 723 CD1 LEU A 48 6.902 -7.134 0.578 1.00 0.85 C ATOM 724 CD2 LEU A 48 9.314 -7.111 1.128 1.00 0.83 C ATOM 0 H LEU A 48 7.683 -2.613 1.143 1.00 0.35 H new ATOM 0 HA LEU A 48 7.916 -4.392 3.274 1.00 0.40 H new ATOM 0 HB2 LEU A 48 6.942 -4.648 0.936 1.00 0.45 H new ATOM 0 HB3 LEU A 48 8.582 -4.745 0.327 1.00 0.45 H new ATOM 0 HG LEU A 48 7.764 -6.605 2.522 1.00 0.55 H new ATOM 0 HD11 LEU A 48 6.902 -8.209 0.760 1.00 0.85 H new ATOM 0 HD12 LEU A 48 5.920 -6.725 0.818 1.00 0.85 H new ATOM 0 HD13 LEU A 48 7.128 -6.944 -0.471 1.00 0.85 H new ATOM 0 HD21 LEU A 48 9.266 -8.180 1.333 1.00 0.83 H new ATOM 0 HD22 LEU A 48 9.543 -6.954 0.074 1.00 0.83 H new ATOM 0 HD23 LEU A 48 10.094 -6.659 1.740 1.00 0.83 H new ATOM 736 N ILE A 49 10.832 -3.755 1.880 1.00 0.52 N ATOM 737 CA ILE A 49 12.259 -3.854 2.159 1.00 0.63 C ATOM 738 C ILE A 49 12.617 -3.116 3.450 1.00 0.64 C ATOM 739 O ILE A 49 13.471 -3.586 4.195 1.00 0.73 O ATOM 740 CB ILE A 49 13.119 -3.394 0.966 1.00 0.69 C ATOM 741 CG1 ILE A 49 13.056 -1.883 0.724 1.00 0.64 C ATOM 742 CG2 ILE A 49 12.765 -4.190 -0.300 1.00 0.73 C ATOM 743 CD1 ILE A 49 14.279 -1.169 1.309 1.00 0.76 C ATOM 0 H ILE A 49 10.603 -3.254 1.021 1.00 0.52 H new ATOM 0 HA ILE A 49 12.491 -4.908 2.310 1.00 0.63 H new ATOM 0 HB ILE A 49 14.156 -3.607 1.226 1.00 0.69 H new ATOM 0 HG12 ILE A 49 12.997 -1.687 -0.347 1.00 0.64 H new ATOM 0 HG13 ILE A 49 12.148 -1.479 1.173 1.00 0.64 H new ATOM 0 HG21 ILE A 49 13.384 -3.849 -1.129 1.00 0.73 H new ATOM 0 HG22 ILE A 49 12.945 -5.251 -0.125 1.00 0.73 H new ATOM 0 HG23 ILE A 49 11.714 -4.036 -0.545 1.00 0.73 H new ATOM 0 HD11 ILE A 49 14.201 -0.099 1.119 1.00 0.76 H new ATOM 0 HD12 ILE A 49 14.323 -1.344 2.384 1.00 0.76 H new ATOM 0 HD13 ILE A 49 15.184 -1.555 0.841 1.00 0.76 H new ATOM 755 N THR A 50 11.987 -1.969 3.733 1.00 0.58 N ATOM 756 CA THR A 50 12.246 -1.268 4.981 1.00 0.62 C ATOM 757 C THR A 50 11.827 -2.159 6.152 1.00 0.63 C ATOM 758 O THR A 50 12.556 -2.311 7.128 1.00 0.72 O ATOM 759 CB THR A 50 11.541 0.099 4.991 1.00 0.61 C ATOM 760 OG1 THR A 50 12.263 0.980 4.161 1.00 0.65 O ATOM 761 CG2 THR A 50 11.459 0.739 6.379 1.00 0.71 C ATOM 0 H THR A 50 11.306 -1.518 3.121 1.00 0.58 H new ATOM 0 HA THR A 50 13.312 -1.062 5.082 1.00 0.62 H new ATOM 0 HB THR A 50 10.522 -0.073 4.645 1.00 0.61 H new ATOM 0 HG1 THR A 50 11.892 0.953 3.254 1.00 0.65 H new ATOM 0 HG21 THR A 50 10.949 1.700 6.307 1.00 0.71 H new ATOM 0 HG22 THR A 50 10.904 0.083 7.050 1.00 0.71 H new ATOM 0 HG23 THR A 50 12.465 0.890 6.770 1.00 0.71 H new ATOM 769 N ASN A 51 10.633 -2.743 6.070 1.00 0.56 N ATOM 770 CA ASN A 51 10.122 -3.703 7.027 1.00 0.60 C ATOM 771 C ASN A 51 8.922 -4.390 6.382 1.00 0.56 C ATOM 772 O ASN A 51 8.068 -3.732 5.792 1.00 0.68 O ATOM 773 CB ASN A 51 9.621 -2.986 8.290 1.00 0.67 C ATOM 774 CG ASN A 51 10.582 -2.837 9.468 1.00 1.49 C ATOM 775 OD1 ASN A 51 10.353 -1.976 10.317 1.00 2.41 O ATOM 776 ND2 ASN A 51 11.569 -3.708 9.632 1.00 2.48 N ATOM 0 H ASN A 51 9.980 -2.551 5.310 1.00 0.56 H new ATOM 0 HA ASN A 51 10.909 -4.407 7.298 1.00 0.60 H new ATOM 0 HB2 ASN A 51 9.295 -1.987 7.998 1.00 0.67 H new ATOM 0 HB3 ASN A 51 8.739 -3.518 8.646 1.00 0.67 H new ATOM 0 HD21 ASN A 51 12.149 -3.669 10.470 1.00 2.48 H new ATOM 0 HD22 ASN A 51 11.748 -4.416 8.920 1.00 2.48 H new ATOM 783 N LYS A 52 8.780 -5.701 6.573 1.00 0.50 N ATOM 784 CA LYS A 52 7.638 -6.441 6.058 1.00 0.49 C ATOM 785 C LYS A 52 6.457 -6.309 7.024 1.00 0.53 C ATOM 786 O LYS A 52 5.936 -7.303 7.506 1.00 1.28 O ATOM 787 CB LYS A 52 8.026 -7.917 5.832 1.00 0.56 C ATOM 788 CG LYS A 52 9.282 -8.161 4.967 1.00 1.73 C ATOM 789 CD LYS A 52 10.610 -7.901 5.703 1.00 2.07 C ATOM 790 CE LYS A 52 11.709 -8.913 5.348 1.00 2.92 C ATOM 791 NZ LYS A 52 12.095 -8.900 3.925 1.00 4.29 N ATOM 0 H LYS A 52 9.451 -6.273 7.086 1.00 0.50 H new ATOM 0 HA LYS A 52 7.334 -6.026 5.097 1.00 0.49 H new ATOM 0 HB2 LYS A 52 8.182 -8.384 6.804 1.00 0.56 H new ATOM 0 HB3 LYS A 52 7.183 -8.426 5.365 1.00 0.56 H new ATOM 0 HG2 LYS A 52 9.271 -9.191 4.612 1.00 1.73 H new ATOM 0 HG3 LYS A 52 9.235 -7.520 4.087 1.00 1.73 H new ATOM 0 HD2 LYS A 52 10.959 -6.897 5.464 1.00 2.07 H new ATOM 0 HD3 LYS A 52 10.433 -7.929 6.778 1.00 2.07 H new ATOM 0 HE2 LYS A 52 12.590 -8.706 5.955 1.00 2.92 H new ATOM 0 HE3 LYS A 52 11.367 -9.914 5.613 1.00 2.92 H new ATOM 0 HZ1 LYS A 52 12.840 -9.607 3.761 1.00 4.29 H new ATOM 0 HZ2 LYS A 52 11.267 -9.127 3.339 1.00 4.29 H new ATOM 0 HZ3 LYS A 52 12.451 -7.957 3.671 1.00 4.29 H new ATOM 805 N LYS A 53 5.963 -5.096 7.274 1.00 0.67 N ATOM 806 CA LYS A 53 4.755 -4.892 8.072 1.00 0.68 C ATOM 807 C LYS A 53 3.920 -3.806 7.415 1.00 0.74 C ATOM 808 O LYS A 53 4.449 -2.776 7.003 1.00 0.99 O ATOM 809 CB LYS A 53 5.069 -4.536 9.537 1.00 0.96 C ATOM 810 CG LYS A 53 6.267 -3.590 9.641 1.00 1.95 C ATOM 811 CD LYS A 53 6.239 -2.585 10.795 1.00 2.73 C ATOM 812 CE LYS A 53 7.371 -1.605 10.465 1.00 3.92 C ATOM 813 NZ LYS A 53 7.761 -0.715 11.575 1.00 4.74 N ATOM 0 H LYS A 53 6.386 -4.233 6.932 1.00 0.67 H new ATOM 0 HA LYS A 53 4.197 -5.828 8.103 1.00 0.68 H new ATOM 0 HB2 LYS A 53 4.196 -4.070 9.994 1.00 0.96 H new ATOM 0 HB3 LYS A 53 5.275 -5.448 10.098 1.00 0.96 H new ATOM 0 HG2 LYS A 53 7.171 -4.192 9.733 1.00 1.95 H new ATOM 0 HG3 LYS A 53 6.347 -3.035 8.706 1.00 1.95 H new ATOM 0 HD2 LYS A 53 5.277 -2.076 10.857 1.00 2.73 H new ATOM 0 HD3 LYS A 53 6.403 -3.075 11.755 1.00 2.73 H new ATOM 0 HE2 LYS A 53 8.245 -2.174 10.150 1.00 3.92 H new ATOM 0 HE3 LYS A 53 7.067 -0.992 9.616 1.00 3.92 H new ATOM 0 HZ1 LYS A 53 8.530 -0.088 11.264 1.00 4.74 H new ATOM 0 HZ2 LYS A 53 6.943 -0.142 11.864 1.00 4.74 H new ATOM 0 HZ3 LYS A 53 8.085 -1.287 12.381 1.00 4.74 H new ATOM 827 N CYS A 54 2.617 -4.047 7.331 1.00 0.63 N ATOM 828 CA CYS A 54 1.632 -3.059 6.941 1.00 0.66 C ATOM 829 C CYS A 54 1.682 -1.967 8.028 1.00 0.75 C ATOM 830 O CYS A 54 1.676 -2.311 9.209 1.00 0.81 O ATOM 831 CB CYS A 54 0.284 -3.808 6.934 1.00 0.73 C ATOM 832 SG CYS A 54 -1.120 -2.734 6.497 1.00 0.91 S ATOM 0 H CYS A 54 2.211 -4.960 7.539 1.00 0.63 H new ATOM 0 HA CYS A 54 1.794 -2.598 5.967 1.00 0.66 H new ATOM 0 HB2 CYS A 54 0.337 -4.635 6.226 1.00 0.73 H new ATOM 0 HB3 CYS A 54 0.110 -4.242 7.918 1.00 0.73 H new ATOM 837 N PRO A 55 1.786 -0.669 7.708 1.00 0.90 N ATOM 838 CA PRO A 55 1.816 0.369 8.727 1.00 1.21 C ATOM 839 C PRO A 55 0.424 0.528 9.339 1.00 1.51 C ATOM 840 O PRO A 55 -0.576 0.223 8.696 1.00 3.12 O ATOM 841 CB PRO A 55 2.260 1.637 7.998 1.00 1.44 C ATOM 842 CG PRO A 55 1.707 1.417 6.592 1.00 1.37 C ATOM 843 CD PRO A 55 1.870 -0.090 6.383 1.00 1.02 C ATOM 0 HA PRO A 55 2.493 0.136 9.549 1.00 1.21 H new ATOM 0 HB2 PRO A 55 1.851 2.536 8.460 1.00 1.44 H new ATOM 0 HB3 PRO A 55 3.345 1.746 7.996 1.00 1.44 H new ATOM 0 HG2 PRO A 55 0.664 1.723 6.517 1.00 1.37 H new ATOM 0 HG3 PRO A 55 2.261 1.989 5.848 1.00 1.37 H new ATOM 0 HD2 PRO A 55 1.090 -0.484 5.731 1.00 1.02 H new ATOM 0 HD3 PRO A 55 2.826 -0.321 5.912 1.00 1.02 H new ATOM 851 N ILE A 56 0.360 1.022 10.580 1.00 1.68 N ATOM 852 CA ILE A 56 -0.850 1.119 11.393 1.00 1.80 C ATOM 853 C ILE A 56 -1.304 -0.278 11.810 1.00 1.81 C ATOM 854 O ILE A 56 -1.180 -0.610 12.985 1.00 3.14 O ATOM 855 CB ILE A 56 -1.968 1.958 10.733 1.00 2.00 C ATOM 856 CG1 ILE A 56 -1.473 3.369 10.367 1.00 2.33 C ATOM 857 CG2 ILE A 56 -3.158 2.085 11.699 1.00 3.15 C ATOM 858 CD1 ILE A 56 -2.273 3.947 9.196 1.00 2.74 C ATOM 0 H ILE A 56 1.185 1.379 11.062 1.00 1.68 H new ATOM 0 HA ILE A 56 -0.605 1.677 12.297 1.00 1.80 H new ATOM 0 HB ILE A 56 -2.271 1.448 9.819 1.00 2.00 H new ATOM 0 HG12 ILE A 56 -1.563 4.025 11.232 1.00 2.33 H new ATOM 0 HG13 ILE A 56 -0.416 3.330 10.105 1.00 2.33 H new ATOM 0 HG21 ILE A 56 -3.945 2.677 11.231 1.00 3.15 H new ATOM 0 HG22 ILE A 56 -3.542 1.093 11.935 1.00 3.15 H new ATOM 0 HG23 ILE A 56 -2.831 2.575 12.616 1.00 3.15 H new ATOM 0 HD11 ILE A 56 -1.902 4.944 8.959 1.00 2.74 H new ATOM 0 HD12 ILE A 56 -2.161 3.301 8.325 1.00 2.74 H new ATOM 0 HD13 ILE A 56 -3.326 4.007 9.470 1.00 2.74 H new ATOM 870 N CYS A 57 -1.812 -1.102 10.884 1.00 1.14 N ATOM 871 CA CYS A 57 -2.281 -2.433 11.238 1.00 1.09 C ATOM 872 C CYS A 57 -1.132 -3.291 11.800 1.00 1.17 C ATOM 873 O CYS A 57 -1.371 -4.197 12.594 1.00 2.20 O ATOM 874 CB CYS A 57 -3.031 -3.086 10.054 1.00 1.16 C ATOM 875 SG CYS A 57 -2.241 -2.957 8.393 1.00 1.30 S ATOM 0 H CYS A 57 -1.905 -0.867 9.896 1.00 1.14 H new ATOM 0 HA CYS A 57 -3.011 -2.352 12.044 1.00 1.09 H new ATOM 0 HB2 CYS A 57 -3.170 -4.143 10.282 1.00 1.16 H new ATOM 0 HB3 CYS A 57 -4.023 -2.639 9.993 1.00 1.16 H new ATOM 880 N ARG A 58 0.118 -3.003 11.418 1.00 0.97 N ATOM 881 CA ARG A 58 1.353 -3.615 11.923 1.00 1.03 C ATOM 882 C ARG A 58 1.415 -5.133 11.735 1.00 0.97 C ATOM 883 O ARG A 58 2.317 -5.770 12.275 1.00 1.45 O ATOM 884 CB ARG A 58 1.599 -3.223 13.391 1.00 1.25 C ATOM 885 CG ARG A 58 3.104 -3.177 13.717 1.00 1.48 C ATOM 886 CD ARG A 58 3.385 -3.644 15.150 1.00 1.78 C ATOM 887 NE ARG A 58 4.800 -3.450 15.513 1.00 2.56 N ATOM 888 CZ ARG A 58 5.373 -3.864 16.651 1.00 3.35 C ATOM 889 NH1 ARG A 58 6.658 -3.593 16.892 1.00 4.27 N ATOM 890 NH2 ARG A 58 4.663 -4.545 17.549 1.00 3.73 N ATOM 0 H ARG A 58 0.305 -2.296 10.707 1.00 0.97 H new ATOM 0 HA ARG A 58 2.160 -3.212 11.310 1.00 1.03 H new ATOM 0 HB2 ARG A 58 1.153 -2.248 13.588 1.00 1.25 H new ATOM 0 HB3 ARG A 58 1.105 -3.939 14.048 1.00 1.25 H new ATOM 0 HG2 ARG A 58 3.649 -3.808 13.015 1.00 1.48 H new ATOM 0 HG3 ARG A 58 3.475 -2.160 13.586 1.00 1.48 H new ATOM 0 HD2 ARG A 58 2.751 -3.093 15.844 1.00 1.78 H new ATOM 0 HD3 ARG A 58 3.124 -4.698 15.248 1.00 1.78 H new ATOM 0 HE ARG A 58 5.392 -2.960 14.842 1.00 2.56 H new ATOM 0 HH11 ARG A 58 7.206 -3.070 16.209 1.00 4.27 H new ATOM 0 HH12 ARG A 58 7.092 -3.909 17.759 1.00 4.27 H new ATOM 0 HH21 ARG A 58 3.680 -4.753 17.371 1.00 3.73 H new ATOM 0 HH22 ARG A 58 5.102 -4.859 18.415 1.00 3.73 H new ATOM 904 N VAL A 59 0.497 -5.722 10.973 1.00 0.70 N ATOM 905 CA VAL A 59 0.539 -7.140 10.667 1.00 0.62 C ATOM 906 C VAL A 59 1.698 -7.360 9.705 1.00 0.54 C ATOM 907 O VAL A 59 1.982 -6.507 8.861 1.00 0.51 O ATOM 908 CB VAL A 59 -0.797 -7.575 10.050 1.00 0.62 C ATOM 909 CG1 VAL A 59 -0.869 -9.088 9.823 1.00 1.34 C ATOM 910 CG2 VAL A 59 -1.976 -7.190 10.953 1.00 1.26 C ATOM 0 H VAL A 59 -0.291 -5.228 10.554 1.00 0.70 H new ATOM 0 HA VAL A 59 0.690 -7.739 11.565 1.00 0.62 H new ATOM 0 HB VAL A 59 -0.860 -7.059 9.092 1.00 0.62 H new ATOM 0 HG11 VAL A 59 -1.834 -9.345 9.385 1.00 1.34 H new ATOM 0 HG12 VAL A 59 -0.071 -9.393 9.146 1.00 1.34 H new ATOM 0 HG13 VAL A 59 -0.754 -9.605 10.776 1.00 1.34 H new ATOM 0 HG21 VAL A 59 -2.909 -7.511 10.490 1.00 1.26 H new ATOM 0 HG22 VAL A 59 -1.866 -7.676 11.922 1.00 1.26 H new ATOM 0 HG23 VAL A 59 -1.992 -6.109 11.089 1.00 1.26 H new ATOM 920 N ASP A 60 2.373 -8.496 9.835 1.00 0.57 N ATOM 921 CA ASP A 60 3.453 -8.850 8.933 1.00 0.56 C ATOM 922 C ASP A 60 2.860 -9.177 7.558 1.00 0.52 C ATOM 923 O ASP A 60 1.722 -9.640 7.468 1.00 0.58 O ATOM 924 CB ASP A 60 4.238 -10.024 9.521 1.00 0.73 C ATOM 925 CG ASP A 60 5.643 -10.097 8.925 1.00 1.03 C ATOM 926 OD1 ASP A 60 5.735 -10.186 7.682 1.00 1.43 O ATOM 927 OD2 ASP A 60 6.600 -10.029 9.725 1.00 2.32 O ATOM 0 H ASP A 60 2.187 -9.188 10.561 1.00 0.57 H new ATOM 0 HA ASP A 60 4.149 -8.020 8.810 1.00 0.56 H new ATOM 0 HB2 ASP A 60 4.304 -9.916 10.604 1.00 0.73 H new ATOM 0 HB3 ASP A 60 3.707 -10.956 9.325 1.00 0.73 H new ATOM 932 N ILE A 61 3.597 -8.913 6.480 1.00 0.47 N ATOM 933 CA ILE A 61 3.144 -9.169 5.119 1.00 0.45 C ATOM 934 C ILE A 61 4.024 -10.158 4.362 1.00 0.51 C ATOM 935 O ILE A 61 3.645 -10.607 3.281 1.00 0.57 O ATOM 936 CB ILE A 61 3.053 -7.858 4.350 1.00 0.41 C ATOM 937 CG1 ILE A 61 4.447 -7.256 4.144 1.00 0.44 C ATOM 938 CG2 ILE A 61 2.131 -6.866 5.065 1.00 0.38 C ATOM 939 CD1 ILE A 61 4.341 -6.013 3.288 1.00 0.43 C ATOM 0 H ILE A 61 4.533 -8.512 6.530 1.00 0.47 H new ATOM 0 HA ILE A 61 2.160 -9.630 5.199 1.00 0.45 H new ATOM 0 HB ILE A 61 2.623 -8.068 3.371 1.00 0.41 H new ATOM 0 HG12 ILE A 61 4.894 -7.010 5.107 1.00 0.44 H new ATOM 0 HG13 ILE A 61 5.102 -7.984 3.666 1.00 0.44 H new ATOM 0 HG21 ILE A 61 2.083 -5.938 4.495 1.00 0.38 H new ATOM 0 HG22 ILE A 61 1.131 -7.293 5.148 1.00 0.38 H new ATOM 0 HG23 ILE A 61 2.521 -6.660 6.062 1.00 0.38 H new ATOM 0 HD11 ILE A 61 5.333 -5.586 3.142 1.00 0.43 H new ATOM 0 HD12 ILE A 61 3.912 -6.273 2.320 1.00 0.43 H new ATOM 0 HD13 ILE A 61 3.701 -5.283 3.784 1.00 0.43 H new ATOM 951 N GLU A 62 5.212 -10.446 4.884 1.00 0.53 N ATOM 952 CA GLU A 62 6.091 -11.473 4.363 1.00 0.63 C ATOM 953 C GLU A 62 5.331 -12.793 4.216 1.00 0.75 C ATOM 954 O GLU A 62 4.505 -13.148 5.055 1.00 1.59 O ATOM 955 CB GLU A 62 7.282 -11.647 5.310 1.00 0.69 C ATOM 956 CG GLU A 62 8.360 -12.546 4.700 1.00 0.96 C ATOM 957 CD GLU A 62 9.618 -12.512 5.565 1.00 1.58 C ATOM 958 OE1 GLU A 62 9.671 -13.286 6.545 1.00 2.49 O ATOM 959 OE2 GLU A 62 10.487 -11.670 5.242 1.00 2.55 O ATOM 0 H GLU A 62 5.593 -9.960 5.696 1.00 0.53 H new ATOM 0 HA GLU A 62 6.454 -11.175 3.380 1.00 0.63 H new ATOM 0 HB2 GLU A 62 7.709 -10.671 5.541 1.00 0.69 H new ATOM 0 HB3 GLU A 62 6.939 -12.076 6.251 1.00 0.69 H new ATOM 0 HG2 GLU A 62 7.991 -13.568 4.621 1.00 0.96 H new ATOM 0 HG3 GLU A 62 8.594 -12.212 3.689 1.00 0.96 H new