USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=8 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 17 CYS SG : rot -154:sc= 1.13 USER MOD Set 1.2: A 40 HIS : +bothHN:sc= -0.214 K(o=0.92,f=-4.2!) USER MOD Set 2.1: A 35 CYS SG : rot -169:sc= 0.729 USER MOD Set 2.2: A 37 HIS : no HD1:sc= -0.399 K(o=0.5,f=-0.85) USER MOD Set 2.3: A 54 CYS SG : rot -133:sc= -0.535! USER MOD Set 2.4: A 57 CYS SG : rot 78:sc= 0.701! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -39:sc= 0.0731 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= 0.754 K(o=0.75,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.717 K(o=0.72,f=-0.15) USER MOD Single : A 50 THR OG1 : rot 91:sc= 0.752 USER MOD Single : A 51 ASN : amide:sc= 0.4 K(o=0.4,f=-2.2!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.812 4.906 -4.006 1.00 1.38 N ATOM 201 CA GLU A 15 -8.585 4.158 -3.799 1.00 1.02 C ATOM 202 C GLU A 15 -7.415 5.131 -3.628 1.00 0.91 C ATOM 203 O GLU A 15 -7.101 5.881 -4.548 1.00 0.94 O ATOM 204 CB GLU A 15 -8.365 3.238 -5.013 1.00 0.97 C ATOM 205 CG GLU A 15 -8.858 3.865 -6.327 1.00 1.80 C ATOM 206 CD GLU A 15 -8.321 3.135 -7.562 1.00 2.29 C ATOM 207 OE1 GLU A 15 -7.970 1.941 -7.421 1.00 2.30 O ATOM 208 OE2 GLU A 15 -8.270 3.782 -8.632 1.00 3.36 O ATOM 0 HA GLU A 15 -8.653 3.550 -2.897 1.00 1.02 H new ATOM 0 HB2 GLU A 15 -7.304 3.006 -5.101 1.00 0.97 H new ATOM 0 HB3 GLU A 15 -8.885 2.294 -4.848 1.00 0.97 H new ATOM 0 HG2 GLU A 15 -9.948 3.852 -6.346 1.00 1.80 H new ATOM 0 HG3 GLU A 15 -8.551 4.910 -6.365 1.00 1.80 H new ATOM 215 N LYS A 16 -6.733 5.121 -2.478 1.00 0.90 N ATOM 216 CA LYS A 16 -5.487 5.865 -2.321 1.00 0.90 C ATOM 217 C LYS A 16 -4.454 5.046 -1.558 1.00 0.81 C ATOM 218 O LYS A 16 -4.780 4.193 -0.736 1.00 1.00 O ATOM 219 CB LYS A 16 -5.692 7.246 -1.678 1.00 1.13 C ATOM 220 CG LYS A 16 -6.400 7.191 -0.335 1.00 1.30 C ATOM 221 CD LYS A 16 -6.200 8.494 0.449 1.00 1.15 C ATOM 222 CE LYS A 16 -6.830 9.665 -0.316 1.00 1.42 C ATOM 223 NZ LYS A 16 -6.944 10.902 0.487 1.00 1.83 N ATOM 0 H LYS A 16 -7.025 4.607 -1.647 1.00 0.90 H new ATOM 0 HA LYS A 16 -5.105 6.049 -3.325 1.00 0.90 H new ATOM 0 HB2 LYS A 16 -4.722 7.725 -1.549 1.00 1.13 H new ATOM 0 HB3 LYS A 16 -6.269 7.873 -2.358 1.00 1.13 H new ATOM 0 HG2 LYS A 16 -7.465 7.015 -0.489 1.00 1.30 H new ATOM 0 HG3 LYS A 16 -6.019 6.351 0.246 1.00 1.30 H new ATOM 0 HD2 LYS A 16 -6.653 8.408 1.437 1.00 1.15 H new ATOM 0 HD3 LYS A 16 -5.136 8.678 0.601 1.00 1.15 H new ATOM 0 HE2 LYS A 16 -6.233 9.872 -1.204 1.00 1.42 H new ATOM 0 HE3 LYS A 16 -7.822 9.372 -0.660 1.00 1.42 H new ATOM 0 HZ1 LYS A 16 -7.377 11.651 -0.090 1.00 1.83 H new ATOM 0 HZ2 LYS A 16 -7.538 10.721 1.322 1.00 1.83 H new ATOM 0 HZ3 LYS A 16 -5.998 11.205 0.794 1.00 1.83 H new ATOM 237 N CYS A 17 -3.194 5.343 -1.857 1.00 0.61 N ATOM 238 CA CYS A 17 -1.994 4.772 -1.289 1.00 0.61 C ATOM 239 C CYS A 17 -1.752 5.434 0.067 1.00 0.63 C ATOM 240 O CYS A 17 -1.489 6.634 0.114 1.00 0.72 O ATOM 241 CB CYS A 17 -0.876 5.159 -2.264 1.00 0.57 C ATOM 242 SG CYS A 17 0.697 4.356 -1.884 1.00 0.70 S ATOM 0 H CYS A 17 -2.976 6.048 -2.561 1.00 0.61 H new ATOM 0 HA CYS A 17 -2.051 3.693 -1.147 1.00 0.61 H new ATOM 0 HB2 CYS A 17 -1.177 4.895 -3.278 1.00 0.57 H new ATOM 0 HB3 CYS A 17 -0.741 6.240 -2.243 1.00 0.57 H new ATOM 0 HG CYS A 17 1.676 5.084 -2.334 1.00 0.70 H new ATOM 247 N THR A 18 -1.778 4.683 1.172 1.00 0.60 N ATOM 248 CA THR A 18 -1.549 5.287 2.483 1.00 0.66 C ATOM 249 C THR A 18 -0.111 5.781 2.650 1.00 0.62 C ATOM 250 O THR A 18 0.161 6.520 3.590 1.00 0.67 O ATOM 251 CB THR A 18 -1.935 4.341 3.626 1.00 0.69 C ATOM 252 OG1 THR A 18 -2.214 5.095 4.783 1.00 0.78 O ATOM 253 CG2 THR A 18 -0.823 3.354 3.968 1.00 0.66 C ATOM 0 H THR A 18 -1.951 3.678 1.185 1.00 0.60 H new ATOM 0 HA THR A 18 -2.203 6.157 2.535 1.00 0.66 H new ATOM 0 HB THR A 18 -2.807 3.778 3.292 1.00 0.69 H new ATOM 0 HG1 THR A 18 -1.573 5.833 4.855 1.00 0.78 H new ATOM 0 HG21 THR A 18 -1.148 2.708 4.783 1.00 0.66 H new ATOM 0 HG22 THR A 18 -0.594 2.746 3.093 1.00 0.66 H new ATOM 0 HG23 THR A 18 0.069 3.902 4.273 1.00 0.66 H new ATOM 261 N ILE A 19 0.817 5.318 1.810 1.00 0.57 N ATOM 262 CA ILE A 19 2.232 5.599 1.952 1.00 0.56 C ATOM 263 C ILE A 19 2.546 6.925 1.260 1.00 0.56 C ATOM 264 O ILE A 19 3.104 7.820 1.885 1.00 0.64 O ATOM 265 CB ILE A 19 3.005 4.400 1.395 1.00 0.52 C ATOM 266 CG1 ILE A 19 2.890 3.222 2.376 1.00 0.60 C ATOM 267 CG2 ILE A 19 4.478 4.746 1.174 1.00 0.53 C ATOM 268 CD1 ILE A 19 3.026 1.883 1.653 1.00 0.63 C ATOM 0 H ILE A 19 0.596 4.731 1.005 1.00 0.57 H new ATOM 0 HA ILE A 19 2.534 5.723 2.992 1.00 0.56 H new ATOM 0 HB ILE A 19 2.574 4.127 0.432 1.00 0.52 H new ATOM 0 HG12 ILE A 19 3.663 3.305 3.140 1.00 0.60 H new ATOM 0 HG13 ILE A 19 1.929 3.265 2.889 1.00 0.60 H new ATOM 0 HG21 ILE A 19 5.001 3.875 0.778 1.00 0.53 H new ATOM 0 HG22 ILE A 19 4.556 5.570 0.464 1.00 0.53 H new ATOM 0 HG23 ILE A 19 4.929 5.040 2.122 1.00 0.53 H new ATOM 0 HD11 ILE A 19 2.940 1.070 2.374 1.00 0.63 H new ATOM 0 HD12 ILE A 19 2.237 1.791 0.907 1.00 0.63 H new ATOM 0 HD13 ILE A 19 3.998 1.832 1.162 1.00 0.63 H new ATOM 280 N CYS A 20 2.180 7.069 -0.021 1.00 0.53 N ATOM 281 CA CYS A 20 2.368 8.340 -0.721 1.00 0.57 C ATOM 282 C CYS A 20 1.324 9.363 -0.257 1.00 0.52 C ATOM 283 O CYS A 20 1.465 10.546 -0.544 1.00 0.54 O ATOM 284 CB CYS A 20 2.175 8.182 -2.238 1.00 0.81 C ATOM 285 SG CYS A 20 3.193 6.867 -2.958 1.00 1.20 S ATOM 0 H CYS A 20 1.758 6.331 -0.584 1.00 0.53 H new ATOM 0 HA CYS A 20 3.382 8.670 -0.498 1.00 0.57 H new ATOM 0 HB2 CYS A 20 1.125 7.973 -2.444 1.00 0.81 H new ATOM 0 HB3 CYS A 20 2.414 9.126 -2.728 1.00 0.81 H new ATOM 290 N LEU A 21 0.239 8.897 0.374 1.00 0.60 N ATOM 291 CA LEU A 21 -0.980 9.650 0.630 1.00 0.69 C ATOM 292 C LEU A 21 -1.496 10.341 -0.633 1.00 0.71 C ATOM 293 O LEU A 21 -1.941 11.485 -0.595 1.00 0.86 O ATOM 294 CB LEU A 21 -0.775 10.586 1.828 1.00 0.75 C ATOM 295 CG LEU A 21 -0.483 9.786 3.107 1.00 0.81 C ATOM 296 CD1 LEU A 21 0.055 10.718 4.184 1.00 0.89 C ATOM 297 CD2 LEU A 21 -1.744 9.089 3.632 1.00 0.89 C ATOM 0 H LEU A 21 0.192 7.943 0.733 1.00 0.60 H new ATOM 0 HA LEU A 21 -1.779 8.963 0.908 1.00 0.69 H new ATOM 0 HB2 LEU A 21 0.051 11.268 1.624 1.00 0.75 H new ATOM 0 HB3 LEU A 21 -1.665 11.198 1.973 1.00 0.75 H new ATOM 0 HG LEU A 21 0.257 9.024 2.863 1.00 0.81 H new ATOM 0 HD11 LEU A 21 0.261 10.147 5.089 1.00 0.89 H new ATOM 0 HD12 LEU A 21 0.975 11.187 3.833 1.00 0.89 H new ATOM 0 HD13 LEU A 21 -0.685 11.488 4.401 1.00 0.89 H new ATOM 0 HD21 LEU A 21 -1.502 8.532 4.537 1.00 0.89 H new ATOM 0 HD22 LEU A 21 -2.505 9.836 3.858 1.00 0.89 H new ATOM 0 HD23 LEU A 21 -2.123 8.403 2.874 1.00 0.89 H new ATOM 309 N SER A 22 -1.535 9.586 -1.734 1.00 0.68 N ATOM 310 CA SER A 22 -2.037 10.038 -3.024 1.00 0.73 C ATOM 311 C SER A 22 -3.014 9.000 -3.554 1.00 0.67 C ATOM 312 O SER A 22 -2.803 7.806 -3.350 1.00 0.67 O ATOM 313 CB SER A 22 -0.882 10.205 -4.014 1.00 0.80 C ATOM 314 OG SER A 22 0.015 11.189 -3.551 1.00 1.47 O ATOM 0 H SER A 22 -1.209 8.620 -1.748 1.00 0.68 H new ATOM 0 HA SER A 22 -2.535 11.000 -2.905 1.00 0.73 H new ATOM 0 HB2 SER A 22 -0.360 9.256 -4.139 1.00 0.80 H new ATOM 0 HB3 SER A 22 -1.270 10.487 -4.993 1.00 0.80 H new ATOM 0 HG SER A 22 0.751 11.287 -4.190 1.00 1.47 H new ATOM 320 N ILE A 23 -4.072 9.449 -4.230 1.00 0.68 N ATOM 321 CA ILE A 23 -5.021 8.612 -4.940 1.00 0.70 C ATOM 322 C ILE A 23 -4.271 7.786 -5.988 1.00 0.64 C ATOM 323 O ILE A 23 -3.172 8.142 -6.417 1.00 0.63 O ATOM 324 CB ILE A 23 -6.078 9.542 -5.578 1.00 0.81 C ATOM 325 CG1 ILE A 23 -7.050 10.085 -4.515 1.00 0.97 C ATOM 326 CG2 ILE A 23 -6.843 8.919 -6.748 1.00 0.92 C ATOM 327 CD1 ILE A 23 -8.173 9.103 -4.176 1.00 1.99 C ATOM 0 H ILE A 23 -4.294 10.442 -4.296 1.00 0.68 H new ATOM 0 HA ILE A 23 -5.525 7.912 -4.274 1.00 0.70 H new ATOM 0 HB ILE A 23 -5.513 10.370 -6.006 1.00 0.81 H new ATOM 0 HG12 ILE A 23 -6.494 10.320 -3.608 1.00 0.97 H new ATOM 0 HG13 ILE A 23 -7.486 11.018 -4.872 1.00 0.97 H new ATOM 0 HG21 ILE A 23 -7.564 9.639 -7.136 1.00 0.92 H new ATOM 0 HG22 ILE A 23 -6.142 8.646 -7.537 1.00 0.92 H new ATOM 0 HG23 ILE A 23 -7.369 8.028 -6.406 1.00 0.92 H new ATOM 0 HD11 ILE A 23 -8.825 9.542 -3.421 1.00 1.99 H new ATOM 0 HD12 ILE A 23 -8.751 8.888 -5.074 1.00 1.99 H new ATOM 0 HD13 ILE A 23 -7.744 8.178 -3.790 1.00 1.99 H new ATOM 339 N LEU A 24 -4.889 6.676 -6.371 1.00 0.65 N ATOM 340 CA LEU A 24 -4.445 5.734 -7.373 1.00 0.63 C ATOM 341 C LEU A 24 -5.282 5.915 -8.641 1.00 0.70 C ATOM 342 O LEU A 24 -6.061 6.855 -8.751 1.00 0.87 O ATOM 343 CB LEU A 24 -4.677 4.341 -6.780 1.00 0.59 C ATOM 344 CG LEU A 24 -3.893 4.141 -5.476 1.00 0.57 C ATOM 345 CD1 LEU A 24 -4.433 2.929 -4.749 1.00 0.60 C ATOM 346 CD2 LEU A 24 -2.415 3.979 -5.766 1.00 0.58 C ATOM 0 H LEU A 24 -5.777 6.397 -5.955 1.00 0.65 H new ATOM 0 HA LEU A 24 -3.397 5.879 -7.635 1.00 0.63 H new ATOM 0 HB2 LEU A 24 -5.741 4.199 -6.590 1.00 0.59 H new ATOM 0 HB3 LEU A 24 -4.378 3.583 -7.504 1.00 0.59 H new ATOM 0 HG LEU A 24 -4.015 5.020 -4.843 1.00 0.57 H new ATOM 0 HD11 LEU A 24 -3.878 2.784 -3.822 1.00 0.60 H new ATOM 0 HD12 LEU A 24 -5.488 3.082 -4.521 1.00 0.60 H new ATOM 0 HD13 LEU A 24 -4.322 2.047 -5.380 1.00 0.60 H new ATOM 0 HD21 LEU A 24 -1.874 3.838 -4.830 1.00 0.58 H new ATOM 0 HD22 LEU A 24 -2.263 3.111 -6.407 1.00 0.58 H new ATOM 0 HD23 LEU A 24 -2.043 4.871 -6.269 1.00 0.58 H new ATOM 358 N GLU A 25 -5.181 4.994 -9.589 1.00 0.75 N ATOM 359 CA GLU A 25 -6.175 4.894 -10.648 1.00 0.83 C ATOM 360 C GLU A 25 -6.444 3.433 -11.022 1.00 0.89 C ATOM 361 O GLU A 25 -5.678 2.525 -10.689 1.00 1.02 O ATOM 362 CB GLU A 25 -5.756 5.724 -11.873 1.00 0.82 C ATOM 363 CG GLU A 25 -4.530 5.142 -12.588 1.00 0.82 C ATOM 364 CD GLU A 25 -4.100 5.961 -13.812 1.00 0.94 C ATOM 365 OE1 GLU A 25 -3.537 5.346 -14.746 1.00 1.93 O ATOM 366 OE2 GLU A 25 -4.322 7.193 -13.806 1.00 1.31 O ATOM 0 H GLU A 25 -4.427 4.310 -9.647 1.00 0.75 H new ATOM 0 HA GLU A 25 -7.110 5.308 -10.272 1.00 0.83 H new ATOM 0 HB2 GLU A 25 -6.589 5.777 -12.574 1.00 0.82 H new ATOM 0 HB3 GLU A 25 -5.538 6.745 -11.559 1.00 0.82 H new ATOM 0 HG2 GLU A 25 -3.699 5.088 -11.885 1.00 0.82 H new ATOM 0 HG3 GLU A 25 -4.750 4.121 -12.901 1.00 0.82 H new ATOM 373 N GLU A 26 -7.527 3.206 -11.771 1.00 0.91 N ATOM 374 CA GLU A 26 -7.931 1.866 -12.157 1.00 0.95 C ATOM 375 C GLU A 26 -6.912 1.278 -13.131 1.00 0.95 C ATOM 376 O GLU A 26 -6.729 1.786 -14.235 1.00 1.05 O ATOM 377 CB GLU A 26 -9.344 1.882 -12.762 1.00 1.10 C ATOM 378 CG GLU A 26 -9.768 0.467 -13.184 1.00 1.21 C ATOM 379 CD GLU A 26 -11.245 0.375 -13.582 1.00 1.53 C ATOM 380 OE1 GLU A 26 -11.696 1.246 -14.358 1.00 2.46 O ATOM 381 OE2 GLU A 26 -11.899 -0.593 -13.129 1.00 2.29 O ATOM 0 H GLU A 26 -8.138 3.944 -12.120 1.00 0.91 H new ATOM 0 HA GLU A 26 -7.961 1.231 -11.271 1.00 0.95 H new ATOM 0 HB2 GLU A 26 -10.052 2.278 -12.034 1.00 1.10 H new ATOM 0 HB3 GLU A 26 -9.368 2.547 -13.625 1.00 1.10 H new ATOM 0 HG2 GLU A 26 -9.151 0.144 -14.023 1.00 1.21 H new ATOM 0 HG3 GLU A 26 -9.576 -0.223 -12.363 1.00 1.21 H new ATOM 388 N GLY A 27 -6.266 0.179 -12.732 1.00 1.09 N ATOM 389 CA GLY A 27 -5.310 -0.519 -13.578 1.00 1.24 C ATOM 390 C GLY A 27 -3.875 -0.057 -13.337 1.00 1.08 C ATOM 391 O GLY A 27 -2.986 -0.422 -14.102 1.00 1.26 O ATOM 0 H GLY A 27 -6.395 -0.247 -11.814 1.00 1.09 H new ATOM 0 HA2 GLY A 27 -5.380 -1.591 -13.393 1.00 1.24 H new ATOM 0 HA3 GLY A 27 -5.570 -0.359 -14.624 1.00 1.24 H new ATOM 395 N GLU A 28 -3.632 0.735 -12.290 1.00 0.90 N ATOM 396 CA GLU A 28 -2.306 1.222 -11.966 1.00 0.77 C ATOM 397 C GLU A 28 -1.433 0.095 -11.403 1.00 0.67 C ATOM 398 O GLU A 28 -1.922 -0.938 -10.941 1.00 0.70 O ATOM 399 CB GLU A 28 -2.460 2.361 -10.953 1.00 0.77 C ATOM 400 CG GLU A 28 -1.213 3.242 -10.822 1.00 0.97 C ATOM 401 CD GLU A 28 -1.436 4.401 -9.850 1.00 1.37 C ATOM 402 OE1 GLU A 28 -0.627 5.355 -9.883 1.00 2.29 O ATOM 403 OE2 GLU A 28 -2.348 4.299 -9.002 1.00 2.73 O ATOM 0 H GLU A 28 -4.357 1.053 -11.647 1.00 0.90 H new ATOM 0 HA GLU A 28 -1.808 1.588 -12.864 1.00 0.77 H new ATOM 0 HB2 GLU A 28 -3.305 2.984 -11.246 1.00 0.77 H new ATOM 0 HB3 GLU A 28 -2.699 1.938 -9.977 1.00 0.77 H new ATOM 0 HG2 GLU A 28 -0.374 2.636 -10.479 1.00 0.97 H new ATOM 0 HG3 GLU A 28 -0.942 3.636 -11.801 1.00 0.97 H new ATOM 410 N ASP A 29 -0.121 0.317 -11.396 1.00 0.65 N ATOM 411 CA ASP A 29 0.839 -0.579 -10.776 1.00 0.62 C ATOM 412 C ASP A 29 0.671 -0.508 -9.259 1.00 0.57 C ATOM 413 O ASP A 29 1.133 0.426 -8.597 1.00 0.59 O ATOM 414 CB ASP A 29 2.267 -0.183 -11.149 1.00 0.70 C ATOM 415 CG ASP A 29 2.540 -0.293 -12.646 1.00 1.50 C ATOM 416 OD1 ASP A 29 2.916 0.744 -13.235 1.00 2.42 O ATOM 417 OD2 ASP A 29 2.373 -1.416 -13.170 1.00 2.43 O ATOM 0 H ASP A 29 0.306 1.136 -11.828 1.00 0.65 H new ATOM 0 HA ASP A 29 0.659 -1.594 -11.130 1.00 0.62 H new ATOM 0 HB2 ASP A 29 2.451 0.841 -10.825 1.00 0.70 H new ATOM 0 HB3 ASP A 29 2.968 -0.819 -10.609 1.00 0.70 H new ATOM 422 N VAL A 30 0.032 -1.520 -8.681 1.00 0.57 N ATOM 423 CA VAL A 30 -0.231 -1.604 -7.255 1.00 0.60 C ATOM 424 C VAL A 30 0.037 -3.035 -6.809 1.00 0.61 C ATOM 425 O VAL A 30 0.143 -3.941 -7.636 1.00 0.65 O ATOM 426 CB VAL A 30 -1.658 -1.119 -6.928 1.00 0.64 C ATOM 427 CG1 VAL A 30 -1.935 0.265 -7.526 1.00 0.69 C ATOM 428 CG2 VAL A 30 -2.729 -2.096 -7.430 1.00 0.75 C ATOM 0 H VAL A 30 -0.324 -2.320 -9.205 1.00 0.57 H new ATOM 0 HA VAL A 30 0.432 -0.942 -6.698 1.00 0.60 H new ATOM 0 HB VAL A 30 -1.712 -1.062 -5.841 1.00 0.64 H new ATOM 0 HG11 VAL A 30 -2.950 0.573 -7.275 1.00 0.69 H new ATOM 0 HG12 VAL A 30 -1.226 0.986 -7.119 1.00 0.69 H new ATOM 0 HG13 VAL A 30 -1.827 0.221 -8.610 1.00 0.69 H new ATOM 0 HG21 VAL A 30 -3.718 -1.713 -7.177 1.00 0.75 H new ATOM 0 HG22 VAL A 30 -2.646 -2.202 -8.512 1.00 0.75 H new ATOM 0 HG23 VAL A 30 -2.585 -3.068 -6.958 1.00 0.75 H new ATOM 438 N ARG A 31 0.172 -3.257 -5.505 1.00 0.74 N ATOM 439 CA ARG A 31 0.387 -4.570 -4.926 1.00 0.74 C ATOM 440 C ARG A 31 -0.675 -4.758 -3.855 1.00 0.72 C ATOM 441 O ARG A 31 -1.344 -3.806 -3.447 1.00 0.75 O ATOM 442 CB ARG A 31 1.818 -4.675 -4.352 1.00 0.79 C ATOM 443 CG ARG A 31 2.726 -5.630 -5.145 1.00 1.05 C ATOM 444 CD ARG A 31 2.669 -7.087 -4.673 1.00 1.27 C ATOM 445 NE ARG A 31 3.322 -7.274 -3.366 1.00 2.18 N ATOM 446 CZ ARG A 31 3.770 -8.444 -2.885 1.00 2.78 C ATOM 447 NH1 ARG A 31 4.393 -8.492 -1.706 1.00 4.30 N ATOM 448 NH2 ARG A 31 3.600 -9.566 -3.584 1.00 2.62 N ATOM 0 H ARG A 31 0.133 -2.511 -4.811 1.00 0.74 H new ATOM 0 HA ARG A 31 0.300 -5.358 -5.674 1.00 0.74 H new ATOM 0 HB2 ARG A 31 2.270 -3.683 -4.339 1.00 0.79 H new ATOM 0 HB3 ARG A 31 1.763 -5.014 -3.317 1.00 0.79 H new ATOM 0 HG2 ARG A 31 2.446 -5.590 -6.198 1.00 1.05 H new ATOM 0 HG3 ARG A 31 3.755 -5.277 -5.075 1.00 1.05 H new ATOM 0 HD2 ARG A 31 1.629 -7.405 -4.606 1.00 1.27 H new ATOM 0 HD3 ARG A 31 3.151 -7.726 -5.413 1.00 1.27 H new ATOM 0 HE ARG A 31 3.443 -6.448 -2.780 1.00 2.18 H new ATOM 0 HH11 ARG A 31 4.530 -7.637 -1.167 1.00 4.30 H new ATOM 0 HH12 ARG A 31 4.732 -9.383 -1.344 1.00 4.30 H new ATOM 0 HH21 ARG A 31 3.128 -9.537 -4.488 1.00 2.62 H new ATOM 0 HH22 ARG A 31 3.942 -10.453 -3.215 1.00 2.62 H new ATOM 462 N ARG A 32 -0.814 -5.994 -3.385 1.00 0.80 N ATOM 463 CA ARG A 32 -1.766 -6.363 -2.360 1.00 0.83 C ATOM 464 C ARG A 32 -0.967 -6.914 -1.196 1.00 0.75 C ATOM 465 O ARG A 32 0.071 -7.541 -1.397 1.00 1.04 O ATOM 466 CB ARG A 32 -2.748 -7.400 -2.931 1.00 1.08 C ATOM 467 CG ARG A 32 -3.619 -8.078 -1.863 1.00 1.67 C ATOM 468 CD ARG A 32 -4.531 -7.084 -1.132 1.00 0.90 C ATOM 469 NE ARG A 32 -5.771 -6.837 -1.884 1.00 1.63 N ATOM 470 CZ ARG A 32 -6.822 -7.667 -1.943 1.00 2.08 C ATOM 471 NH1 ARG A 32 -7.875 -7.362 -2.701 1.00 2.78 N ATOM 472 NH2 ARG A 32 -6.814 -8.806 -1.250 1.00 2.81 N ATOM 0 H ARG A 32 -0.253 -6.778 -3.718 1.00 0.80 H new ATOM 0 HA ARG A 32 -2.359 -5.514 -2.022 1.00 0.83 H new ATOM 0 HB2 ARG A 32 -3.396 -6.912 -3.659 1.00 1.08 H new ATOM 0 HB3 ARG A 32 -2.185 -8.164 -3.467 1.00 1.08 H new ATOM 0 HG2 ARG A 32 -4.230 -8.849 -2.333 1.00 1.67 H new ATOM 0 HG3 ARG A 32 -2.976 -8.578 -1.138 1.00 1.67 H new ATOM 0 HD2 ARG A 32 -4.775 -7.472 -0.143 1.00 0.90 H new ATOM 0 HD3 ARG A 32 -4.001 -6.143 -0.983 1.00 0.90 H new ATOM 0 HE ARG A 32 -5.836 -5.962 -2.404 1.00 1.63 H new ATOM 0 HH11 ARG A 32 -7.883 -6.495 -3.238 1.00 2.78 H new ATOM 0 HH12 ARG A 32 -8.673 -7.996 -2.744 1.00 2.78 H new ATOM 0 HH21 ARG A 32 -6.007 -9.047 -0.674 1.00 2.81 H new ATOM 0 HH22 ARG A 32 -7.614 -9.437 -1.296 1.00 2.81 H new ATOM 486 N LEU A 33 -1.476 -6.679 0.010 1.00 0.56 N ATOM 487 CA LEU A 33 -0.926 -7.157 1.254 1.00 0.43 C ATOM 488 C LEU A 33 -2.081 -7.751 2.054 1.00 0.42 C ATOM 489 O LEU A 33 -3.237 -7.393 1.819 1.00 0.51 O ATOM 490 CB LEU A 33 -0.192 -6.018 1.987 1.00 0.40 C ATOM 491 CG LEU A 33 -0.762 -4.607 1.754 1.00 0.47 C ATOM 492 CD1 LEU A 33 -0.409 -3.728 2.955 1.00 0.59 C ATOM 493 CD2 LEU A 33 -0.165 -3.938 0.510 1.00 0.73 C ATOM 0 H LEU A 33 -2.322 -6.124 0.142 1.00 0.56 H new ATOM 0 HA LEU A 33 -0.174 -7.931 1.098 1.00 0.43 H new ATOM 0 HB2 LEU A 33 -0.210 -6.226 3.057 1.00 0.40 H new ATOM 0 HB3 LEU A 33 0.853 -6.025 1.678 1.00 0.40 H new ATOM 0 HG LEU A 33 -1.839 -4.710 1.618 1.00 0.47 H new ATOM 0 HD11 LEU A 33 -0.808 -2.725 2.802 1.00 0.59 H new ATOM 0 HD12 LEU A 33 -0.842 -4.156 3.859 1.00 0.59 H new ATOM 0 HD13 LEU A 33 0.675 -3.675 3.061 1.00 0.59 H new ATOM 0 HD21 LEU A 33 -0.598 -2.945 0.388 1.00 0.73 H new ATOM 0 HD22 LEU A 33 0.915 -3.851 0.627 1.00 0.73 H new ATOM 0 HD23 LEU A 33 -0.387 -4.542 -0.370 1.00 0.73 H new ATOM 505 N PRO A 34 -1.790 -8.677 2.978 1.00 0.41 N ATOM 506 CA PRO A 34 -2.806 -9.467 3.657 1.00 0.49 C ATOM 507 C PRO A 34 -3.708 -8.595 4.528 1.00 0.57 C ATOM 508 O PRO A 34 -4.857 -8.949 4.765 1.00 0.66 O ATOM 509 CB PRO A 34 -2.047 -10.526 4.459 1.00 0.56 C ATOM 510 CG PRO A 34 -0.665 -9.913 4.669 1.00 0.50 C ATOM 511 CD PRO A 34 -0.459 -8.995 3.468 1.00 0.40 C ATOM 0 HA PRO A 34 -3.486 -9.942 2.950 1.00 0.49 H new ATOM 0 HB2 PRO A 34 -2.539 -10.735 5.409 1.00 0.56 H new ATOM 0 HB3 PRO A 34 -1.987 -11.470 3.917 1.00 0.56 H new ATOM 0 HG2 PRO A 34 -0.617 -9.356 5.605 1.00 0.50 H new ATOM 0 HG3 PRO A 34 0.106 -10.682 4.716 1.00 0.50 H new ATOM 0 HD2 PRO A 34 0.078 -8.091 3.755 1.00 0.40 H new ATOM 0 HD3 PRO A 34 0.134 -9.487 2.697 1.00 0.40 H new ATOM 519 N CYS A 35 -3.226 -7.413 4.922 1.00 0.62 N ATOM 520 CA CYS A 35 -3.979 -6.393 5.641 1.00 0.74 C ATOM 521 C CYS A 35 -5.017 -5.700 4.735 1.00 0.83 C ATOM 522 O CYS A 35 -5.430 -4.585 5.044 1.00 1.23 O ATOM 523 CB CYS A 35 -2.928 -5.386 6.142 1.00 0.97 C ATOM 524 SG CYS A 35 -3.560 -4.228 7.388 1.00 1.42 S ATOM 0 H CYS A 35 -2.262 -7.134 4.739 1.00 0.62 H new ATOM 0 HA CYS A 35 -4.550 -6.831 6.460 1.00 0.74 H new ATOM 0 HB2 CYS A 35 -2.085 -5.934 6.563 1.00 0.97 H new ATOM 0 HB3 CYS A 35 -2.547 -4.819 5.292 1.00 0.97 H new ATOM 0 HG CYS A 35 -2.689 -3.283 7.583 1.00 1.42 H new ATOM 529 N MET A 36 -5.451 -6.325 3.628 1.00 0.71 N ATOM 530 CA MET A 36 -6.526 -5.836 2.765 1.00 0.77 C ATOM 531 C MET A 36 -6.346 -4.356 2.460 1.00 0.73 C ATOM 532 O MET A 36 -7.276 -3.554 2.493 1.00 0.95 O ATOM 533 CB MET A 36 -7.881 -6.163 3.399 1.00 0.88 C ATOM 534 CG MET A 36 -8.154 -7.663 3.296 1.00 2.16 C ATOM 535 SD MET A 36 -8.536 -8.204 1.603 1.00 3.75 S ATOM 536 CE MET A 36 -9.369 -9.773 1.947 1.00 5.13 C ATOM 0 H MET A 36 -5.051 -7.206 3.305 1.00 0.71 H new ATOM 0 HA MET A 36 -6.488 -6.345 1.802 1.00 0.77 H new ATOM 0 HB2 MET A 36 -7.887 -5.854 4.444 1.00 0.88 H new ATOM 0 HB3 MET A 36 -8.671 -5.605 2.897 1.00 0.88 H new ATOM 0 HG2 MET A 36 -7.284 -8.210 3.658 1.00 2.16 H new ATOM 0 HG3 MET A 36 -8.987 -7.920 3.950 1.00 2.16 H new ATOM 0 HE1 MET A 36 -9.670 -10.238 1.009 1.00 5.13 H new ATOM 0 HE2 MET A 36 -8.688 -10.437 2.479 1.00 5.13 H new ATOM 0 HE3 MET A 36 -10.251 -9.590 2.561 1.00 5.13 H new ATOM 546 N HIS A 37 -5.109 -4.014 2.121 1.00 0.77 N ATOM 547 CA HIS A 37 -4.693 -2.667 1.820 1.00 0.68 C ATOM 548 C HIS A 37 -4.055 -2.758 0.427 1.00 0.66 C ATOM 549 O HIS A 37 -3.448 -3.777 0.086 1.00 0.96 O ATOM 550 CB HIS A 37 -3.785 -2.157 2.972 1.00 0.66 C ATOM 551 CG HIS A 37 -4.490 -1.291 4.015 1.00 0.81 C ATOM 552 ND1 HIS A 37 -4.282 -1.222 5.418 1.00 0.88 N ATOM 553 CD2 HIS A 37 -5.409 -0.333 3.678 1.00 1.07 C ATOM 554 CE1 HIS A 37 -5.100 -0.252 5.852 1.00 1.15 C ATOM 555 NE2 HIS A 37 -5.789 0.297 4.839 1.00 1.26 N ATOM 0 H HIS A 37 -4.352 -4.693 2.048 1.00 0.77 H new ATOM 0 HA HIS A 37 -5.489 -1.923 1.772 1.00 0.68 H new ATOM 0 HB2 HIS A 37 -3.344 -3.018 3.475 1.00 0.66 H new ATOM 0 HB3 HIS A 37 -2.964 -1.584 2.541 1.00 0.66 H new ATOM 0 HD2 HIS A 37 -5.769 -0.113 2.684 1.00 1.07 H new ATOM 0 HE1 HIS A 37 -5.193 0.049 6.885 1.00 1.15 H new ATOM 0 HE2 HIS A 37 -6.474 1.049 4.917 1.00 1.26 H new ATOM 563 N LEU A 38 -4.278 -1.749 -0.419 1.00 0.69 N ATOM 564 CA LEU A 38 -3.903 -1.752 -1.830 1.00 0.72 C ATOM 565 C LEU A 38 -3.100 -0.485 -2.038 1.00 0.72 C ATOM 566 O LEU A 38 -3.655 0.603 -1.927 1.00 0.94 O ATOM 567 CB LEU A 38 -5.171 -1.785 -2.704 1.00 0.95 C ATOM 568 CG LEU A 38 -4.927 -1.719 -4.226 1.00 1.42 C ATOM 569 CD1 LEU A 38 -6.226 -2.066 -4.959 1.00 1.60 C ATOM 570 CD2 LEU A 38 -4.526 -0.323 -4.699 1.00 2.27 C ATOM 0 H LEU A 38 -4.737 -0.885 -0.131 1.00 0.69 H new ATOM 0 HA LEU A 38 -3.315 -2.626 -2.110 1.00 0.72 H new ATOM 0 HB2 LEU A 38 -5.722 -2.699 -2.481 1.00 0.95 H new ATOM 0 HB3 LEU A 38 -5.810 -0.949 -2.419 1.00 0.95 H new ATOM 0 HG LEU A 38 -4.119 -2.419 -4.441 1.00 1.42 H new ATOM 0 HD11 LEU A 38 -6.060 -2.021 -6.035 1.00 1.60 H new ATOM 0 HD12 LEU A 38 -6.542 -3.072 -4.682 1.00 1.60 H new ATOM 0 HD13 LEU A 38 -7.002 -1.353 -4.682 1.00 1.60 H new ATOM 0 HD21 LEU A 38 -4.367 -0.336 -5.777 1.00 2.27 H new ATOM 0 HD22 LEU A 38 -5.319 0.385 -4.457 1.00 2.27 H new ATOM 0 HD23 LEU A 38 -3.605 -0.020 -4.200 1.00 2.27 H new ATOM 582 N PHE A 39 -1.801 -0.623 -2.295 1.00 0.59 N ATOM 583 CA PHE A 39 -0.855 0.488 -2.307 1.00 0.61 C ATOM 584 C PHE A 39 0.048 0.337 -3.540 1.00 0.49 C ATOM 585 O PHE A 39 0.196 -0.775 -4.037 1.00 0.73 O ATOM 586 CB PHE A 39 -0.033 0.437 -1.007 1.00 0.80 C ATOM 587 CG PHE A 39 -0.768 0.585 0.327 1.00 1.08 C ATOM 588 CD1 PHE A 39 -1.970 1.310 0.441 1.00 2.55 C ATOM 589 CD2 PHE A 39 -0.228 -0.009 1.485 1.00 1.30 C ATOM 590 CE1 PHE A 39 -2.647 1.405 1.669 1.00 2.89 C ATOM 591 CE2 PHE A 39 -0.888 0.104 2.723 1.00 1.44 C ATOM 592 CZ PHE A 39 -2.105 0.802 2.813 1.00 1.83 C ATOM 0 H PHE A 39 -1.371 -1.524 -2.504 1.00 0.59 H new ATOM 0 HA PHE A 39 -1.365 1.450 -2.361 1.00 0.61 H new ATOM 0 HB2 PHE A 39 0.500 -0.514 -0.988 1.00 0.80 H new ATOM 0 HB3 PHE A 39 0.720 1.223 -1.060 1.00 0.80 H new ATOM 0 HD1 PHE A 39 -2.378 1.801 -0.430 1.00 2.55 H new ATOM 0 HD2 PHE A 39 0.701 -0.556 1.422 1.00 1.30 H new ATOM 0 HE1 PHE A 39 -3.582 1.941 1.731 1.00 2.89 H new ATOM 0 HE2 PHE A 39 -0.459 -0.346 3.606 1.00 1.44 H new ATOM 0 HZ PHE A 39 -2.620 0.873 3.759 1.00 1.83 H new ATOM 602 N HIS A 40 0.651 1.418 -4.055 1.00 0.49 N ATOM 603 CA HIS A 40 1.451 1.345 -5.288 1.00 0.46 C ATOM 604 C HIS A 40 2.565 0.311 -5.180 1.00 0.45 C ATOM 605 O HIS A 40 3.178 0.184 -4.123 1.00 0.61 O ATOM 606 CB HIS A 40 2.171 2.659 -5.595 1.00 0.52 C ATOM 607 CG HIS A 40 1.318 3.822 -5.997 1.00 0.43 C ATOM 608 ND1 HIS A 40 1.171 4.986 -5.252 1.00 0.50 N ATOM 609 CD2 HIS A 40 0.712 3.968 -7.207 1.00 0.48 C ATOM 610 CE1 HIS A 40 0.466 5.826 -6.031 1.00 0.63 C ATOM 611 NE2 HIS A 40 0.179 5.238 -7.209 1.00 0.59 N ATOM 0 H HIS A 40 0.601 2.349 -3.640 1.00 0.49 H new ATOM 0 HA HIS A 40 0.729 1.093 -6.065 1.00 0.46 H new ATOM 0 HB2 HIS A 40 2.742 2.947 -4.713 1.00 0.52 H new ATOM 0 HB3 HIS A 40 2.889 2.473 -6.393 1.00 0.52 H new ATOM 0 HD1 HIS A 40 1.524 5.166 -4.312 1.00 0.50 H new ATOM 0 HD2 HIS A 40 0.660 3.238 -8.002 1.00 0.48 H new ATOM 0 HE1 HIS A 40 0.172 6.827 -5.752 1.00 0.63 H new ATOM 0 HE2 HIS A 40 -0.345 5.662 -7.974 1.00 0.59 H new ATOM 619 N GLN A 41 2.952 -0.288 -6.309 1.00 0.42 N ATOM 620 CA GLN A 41 4.060 -1.237 -6.432 1.00 0.44 C ATOM 621 C GLN A 41 5.453 -0.601 -6.278 1.00 0.58 C ATOM 622 O GLN A 41 6.455 -1.235 -6.589 1.00 1.49 O ATOM 623 CB GLN A 41 3.945 -1.957 -7.791 1.00 0.51 C ATOM 624 CG GLN A 41 3.689 -3.444 -7.563 1.00 1.06 C ATOM 625 CD GLN A 41 3.632 -4.227 -8.872 1.00 0.91 C ATOM 626 OE1 GLN A 41 4.654 -4.476 -9.497 1.00 1.33 O ATOM 627 NE2 GLN A 41 2.454 -4.659 -9.300 1.00 1.10 N ATOM 0 H GLN A 41 2.482 -0.118 -7.198 1.00 0.42 H new ATOM 0 HA GLN A 41 3.973 -1.942 -5.605 1.00 0.44 H new ATOM 0 HB2 GLN A 41 3.134 -1.524 -8.376 1.00 0.51 H new ATOM 0 HB3 GLN A 41 4.861 -1.819 -8.365 1.00 0.51 H new ATOM 0 HG2 GLN A 41 4.477 -3.854 -6.931 1.00 1.06 H new ATOM 0 HG3 GLN A 41 2.750 -3.571 -7.025 1.00 1.06 H new ATOM 0 HE21 GLN A 41 1.609 -4.445 -8.770 1.00 1.10 H new ATOM 0 HE22 GLN A 41 2.393 -5.205 -10.159 1.00 1.10 H new ATOM 636 N VAL A 42 5.534 0.633 -5.784 1.00 0.68 N ATOM 637 CA VAL A 42 6.774 1.366 -5.570 1.00 0.61 C ATOM 638 C VAL A 42 6.792 1.783 -4.105 1.00 0.59 C ATOM 639 O VAL A 42 7.680 1.393 -3.352 1.00 0.61 O ATOM 640 CB VAL A 42 6.847 2.551 -6.548 1.00 0.63 C ATOM 641 CG1 VAL A 42 8.083 3.421 -6.295 1.00 0.82 C ATOM 642 CG2 VAL A 42 6.891 2.040 -7.994 1.00 0.73 C ATOM 0 H VAL A 42 4.708 1.166 -5.513 1.00 0.68 H new ATOM 0 HA VAL A 42 7.659 0.762 -5.770 1.00 0.61 H new ATOM 0 HB VAL A 42 5.955 3.157 -6.388 1.00 0.63 H new ATOM 0 HG11 VAL A 42 8.098 4.247 -7.006 1.00 0.82 H new ATOM 0 HG12 VAL A 42 8.048 3.817 -5.280 1.00 0.82 H new ATOM 0 HG13 VAL A 42 8.983 2.819 -6.419 1.00 0.82 H new ATOM 0 HG21 VAL A 42 6.943 2.887 -8.678 1.00 0.73 H new ATOM 0 HG22 VAL A 42 7.770 1.409 -8.131 1.00 0.73 H new ATOM 0 HG23 VAL A 42 5.992 1.460 -8.202 1.00 0.73 H new ATOM 652 N CYS A 43 5.756 2.508 -3.679 1.00 0.57 N ATOM 653 CA CYS A 43 5.551 2.885 -2.292 1.00 0.57 C ATOM 654 C CYS A 43 5.658 1.648 -1.396 1.00 0.56 C ATOM 655 O CYS A 43 6.443 1.612 -0.451 1.00 0.52 O ATOM 656 CB CYS A 43 4.142 3.473 -2.179 1.00 0.51 C ATOM 657 SG CYS A 43 3.956 4.903 -3.272 1.00 0.56 S ATOM 0 H CYS A 43 5.027 2.852 -4.304 1.00 0.57 H new ATOM 0 HA CYS A 43 6.303 3.609 -1.978 1.00 0.57 H new ATOM 0 HB2 CYS A 43 3.404 2.714 -2.437 1.00 0.51 H new ATOM 0 HB3 CYS A 43 3.948 3.769 -1.148 1.00 0.51 H new ATOM 662 N VAL A 44 4.834 0.633 -1.666 1.00 0.59 N ATOM 663 CA VAL A 44 4.765 -0.523 -0.796 1.00 0.63 C ATOM 664 C VAL A 44 5.916 -1.491 -1.026 1.00 0.59 C ATOM 665 O VAL A 44 6.167 -2.351 -0.190 1.00 0.59 O ATOM 666 CB VAL A 44 3.404 -1.196 -0.917 1.00 0.84 C ATOM 667 CG1 VAL A 44 3.340 -2.230 -2.037 1.00 0.93 C ATOM 668 CG2 VAL A 44 3.099 -1.889 0.402 1.00 1.03 C ATOM 0 H VAL A 44 4.214 0.596 -2.475 1.00 0.59 H new ATOM 0 HA VAL A 44 4.876 -0.177 0.232 1.00 0.63 H new ATOM 0 HB VAL A 44 2.675 -0.422 -1.155 1.00 0.84 H new ATOM 0 HG11 VAL A 44 2.344 -2.671 -2.068 1.00 0.93 H new ATOM 0 HG12 VAL A 44 3.553 -1.747 -2.991 1.00 0.93 H new ATOM 0 HG13 VAL A 44 4.077 -3.012 -1.853 1.00 0.93 H new ATOM 0 HG21 VAL A 44 2.127 -2.379 0.339 1.00 1.03 H new ATOM 0 HG22 VAL A 44 3.868 -2.633 0.608 1.00 1.03 H new ATOM 0 HG23 VAL A 44 3.083 -1.152 1.205 1.00 1.03 H new ATOM 678 N ASP A 45 6.614 -1.364 -2.149 1.00 0.61 N ATOM 679 CA ASP A 45 7.859 -2.087 -2.353 1.00 0.63 C ATOM 680 C ASP A 45 8.849 -1.632 -1.286 1.00 0.55 C ATOM 681 O ASP A 45 9.217 -2.412 -0.411 1.00 0.60 O ATOM 682 CB ASP A 45 8.407 -1.871 -3.763 1.00 0.70 C ATOM 683 CG ASP A 45 9.768 -2.546 -3.882 1.00 1.09 C ATOM 684 OD1 ASP A 45 10.775 -1.813 -3.764 1.00 2.13 O ATOM 685 OD2 ASP A 45 9.776 -3.786 -4.034 1.00 2.05 O ATOM 0 H ASP A 45 6.338 -0.768 -2.929 1.00 0.61 H new ATOM 0 HA ASP A 45 7.686 -3.159 -2.258 1.00 0.63 H new ATOM 0 HB2 ASP A 45 7.718 -2.283 -4.501 1.00 0.70 H new ATOM 0 HB3 ASP A 45 8.497 -0.805 -3.971 1.00 0.70 H new ATOM 690 N GLN A 46 9.228 -0.354 -1.295 1.00 0.45 N ATOM 691 CA GLN A 46 10.184 0.148 -0.318 1.00 0.43 C ATOM 692 C GLN A 46 9.657 0.031 1.108 1.00 0.40 C ATOM 693 O GLN A 46 10.444 -0.140 2.037 1.00 0.46 O ATOM 694 CB GLN A 46 10.597 1.587 -0.650 1.00 0.48 C ATOM 695 CG GLN A 46 11.388 1.663 -1.963 1.00 0.58 C ATOM 696 CD GLN A 46 12.714 0.911 -1.865 1.00 1.85 C ATOM 697 OE1 GLN A 46 13.650 1.372 -1.225 1.00 2.47 O ATOM 698 NE2 GLN A 46 12.824 -0.258 -2.478 1.00 3.28 N ATOM 0 H GLN A 46 8.891 0.342 -1.960 1.00 0.45 H new ATOM 0 HA GLN A 46 11.073 -0.479 -0.376 1.00 0.43 H new ATOM 0 HB2 GLN A 46 9.708 2.213 -0.724 1.00 0.48 H new ATOM 0 HB3 GLN A 46 11.202 1.989 0.163 1.00 0.48 H new ATOM 0 HG2 GLN A 46 10.791 1.244 -2.773 1.00 0.58 H new ATOM 0 HG3 GLN A 46 11.579 2.707 -2.214 1.00 0.58 H new ATOM 0 HE21 GLN A 46 12.037 -0.632 -3.008 1.00 3.28 H new ATOM 0 HE22 GLN A 46 13.696 -0.784 -2.420 1.00 3.28 H new ATOM 707 N ALA A 47 8.340 0.070 1.305 1.00 0.39 N ATOM 708 CA ALA A 47 7.776 -0.262 2.600 1.00 0.40 C ATOM 709 C ALA A 47 8.204 -1.672 3.016 1.00 0.33 C ATOM 710 O ALA A 47 8.870 -1.837 4.032 1.00 0.38 O ATOM 711 CB ALA A 47 6.256 -0.137 2.542 1.00 0.48 C ATOM 0 H ALA A 47 7.657 0.325 0.592 1.00 0.39 H new ATOM 0 HA ALA A 47 8.150 0.434 3.351 1.00 0.40 H new ATOM 0 HB1 ALA A 47 5.833 -0.387 3.515 1.00 0.48 H new ATOM 0 HB2 ALA A 47 5.985 0.886 2.280 1.00 0.48 H new ATOM 0 HB3 ALA A 47 5.863 -0.821 1.789 1.00 0.48 H new ATOM 717 N LEU A 48 7.836 -2.683 2.225 1.00 0.32 N ATOM 718 CA LEU A 48 8.024 -4.095 2.526 1.00 0.38 C ATOM 719 C LEU A 48 9.497 -4.416 2.755 1.00 0.45 C ATOM 720 O LEU A 48 9.835 -5.113 3.713 1.00 0.54 O ATOM 721 CB LEU A 48 7.412 -4.927 1.386 1.00 0.51 C ATOM 722 CG LEU A 48 7.340 -6.440 1.662 1.00 0.67 C ATOM 723 CD1 LEU A 48 6.229 -7.053 0.798 1.00 1.00 C ATOM 724 CD2 LEU A 48 8.631 -7.188 1.312 1.00 0.83 C ATOM 0 H LEU A 48 7.382 -2.529 1.325 1.00 0.32 H new ATOM 0 HA LEU A 48 7.513 -4.349 3.455 1.00 0.38 H new ATOM 0 HB2 LEU A 48 6.406 -4.559 1.186 1.00 0.51 H new ATOM 0 HB3 LEU A 48 7.997 -4.764 0.481 1.00 0.51 H new ATOM 0 HG LEU A 48 7.158 -6.545 2.732 1.00 0.67 H new ATOM 0 HD11 LEU A 48 6.171 -8.125 0.987 1.00 1.00 H new ATOM 0 HD12 LEU A 48 5.275 -6.588 1.048 1.00 1.00 H new ATOM 0 HD13 LEU A 48 6.451 -6.882 -0.255 1.00 1.00 H new ATOM 0 HD21 LEU A 48 8.508 -8.248 1.532 1.00 0.83 H new ATOM 0 HD22 LEU A 48 8.849 -7.060 0.252 1.00 0.83 H new ATOM 0 HD23 LEU A 48 9.455 -6.788 1.903 1.00 0.83 H new ATOM 736 N ILE A 49 10.385 -3.951 1.872 1.00 0.50 N ATOM 737 CA ILE A 49 11.808 -4.220 2.026 1.00 0.66 C ATOM 738 C ILE A 49 12.320 -3.615 3.331 1.00 0.71 C ATOM 739 O ILE A 49 13.133 -4.241 4.008 1.00 0.89 O ATOM 740 CB ILE A 49 12.624 -3.774 0.797 1.00 0.71 C ATOM 741 CG1 ILE A 49 12.792 -2.254 0.679 1.00 0.65 C ATOM 742 CG2 ILE A 49 12.023 -4.362 -0.489 1.00 0.76 C ATOM 743 CD1 ILE A 49 14.106 -1.752 1.286 1.00 0.80 C ATOM 0 H ILE A 49 10.143 -3.393 1.053 1.00 0.50 H new ATOM 0 HA ILE A 49 11.947 -5.299 2.086 1.00 0.66 H new ATOM 0 HB ILE A 49 13.629 -4.169 0.941 1.00 0.71 H new ATOM 0 HG12 ILE A 49 12.751 -1.969 -0.372 1.00 0.65 H new ATOM 0 HG13 ILE A 49 11.956 -1.761 1.176 1.00 0.65 H new ATOM 0 HG21 ILE A 49 12.611 -4.037 -1.347 1.00 0.76 H new ATOM 0 HG22 ILE A 49 12.035 -5.450 -0.432 1.00 0.76 H new ATOM 0 HG23 ILE A 49 10.995 -4.016 -0.602 1.00 0.76 H new ATOM 0 HD11 ILE A 49 14.169 -0.670 1.173 1.00 0.80 H new ATOM 0 HD12 ILE A 49 14.139 -2.009 2.345 1.00 0.80 H new ATOM 0 HD13 ILE A 49 14.946 -2.220 0.773 1.00 0.80 H new ATOM 755 N THR A 50 11.852 -2.416 3.696 1.00 0.64 N ATOM 756 CA THR A 50 12.263 -1.777 4.935 1.00 0.76 C ATOM 757 C THR A 50 11.800 -2.628 6.118 1.00 0.77 C ATOM 758 O THR A 50 12.551 -2.863 7.066 1.00 0.90 O ATOM 759 CB THR A 50 11.718 -0.341 4.989 1.00 0.77 C ATOM 760 OG1 THR A 50 12.391 0.430 4.020 1.00 0.79 O ATOM 761 CG2 THR A 50 11.937 0.340 6.341 1.00 0.98 C ATOM 0 H THR A 50 11.187 -1.874 3.144 1.00 0.64 H new ATOM 0 HA THR A 50 13.349 -1.706 4.985 1.00 0.76 H new ATOM 0 HB THR A 50 10.644 -0.405 4.812 1.00 0.77 H new ATOM 0 HG1 THR A 50 11.895 0.400 3.176 1.00 0.79 H new ATOM 0 HG21 THR A 50 11.529 1.350 6.310 1.00 0.98 H new ATOM 0 HG22 THR A 50 11.434 -0.231 7.122 1.00 0.98 H new ATOM 0 HG23 THR A 50 13.005 0.387 6.556 1.00 0.98 H new ATOM 769 N ASN A 51 10.546 -3.078 6.095 1.00 0.65 N ATOM 770 CA ASN A 51 9.982 -3.924 7.126 1.00 0.64 C ATOM 771 C ASN A 51 8.714 -4.546 6.549 1.00 0.53 C ATOM 772 O ASN A 51 7.897 -3.829 5.978 1.00 0.56 O ATOM 773 CB ASN A 51 9.660 -3.062 8.360 1.00 0.69 C ATOM 774 CG ASN A 51 10.235 -3.659 9.632 1.00 1.59 C ATOM 775 OD1 ASN A 51 9.513 -3.916 10.588 1.00 2.31 O ATOM 776 ND2 ASN A 51 11.544 -3.865 9.664 1.00 2.53 N ATOM 0 H ASN A 51 9.890 -2.857 5.345 1.00 0.65 H new ATOM 0 HA ASN A 51 10.675 -4.708 7.433 1.00 0.64 H new ATOM 0 HB2 ASN A 51 10.060 -2.058 8.217 1.00 0.69 H new ATOM 0 HB3 ASN A 51 8.579 -2.963 8.462 1.00 0.69 H new ATOM 0 HD21 ASN A 51 11.980 -4.249 10.503 1.00 2.53 H new ATOM 0 HD22 ASN A 51 12.116 -3.640 8.850 1.00 2.53 H new ATOM 783 N LYS A 52 8.510 -5.859 6.686 1.00 0.55 N ATOM 784 CA LYS A 52 7.317 -6.491 6.130 1.00 0.51 C ATOM 785 C LYS A 52 6.139 -6.297 7.075 1.00 0.55 C ATOM 786 O LYS A 52 5.579 -7.258 7.581 1.00 1.31 O ATOM 787 CB LYS A 52 7.544 -7.984 5.864 1.00 0.67 C ATOM 788 CG LYS A 52 8.735 -8.295 4.948 1.00 1.68 C ATOM 789 CD LYS A 52 9.995 -8.657 5.745 1.00 1.58 C ATOM 790 CE LYS A 52 10.972 -9.433 4.862 1.00 2.76 C ATOM 791 NZ LYS A 52 11.721 -8.568 3.930 1.00 4.29 N ATOM 0 H LYS A 52 9.145 -6.494 7.169 1.00 0.55 H new ATOM 0 HA LYS A 52 7.096 -6.014 5.175 1.00 0.51 H new ATOM 0 HB2 LYS A 52 7.693 -8.491 6.817 1.00 0.67 H new ATOM 0 HB3 LYS A 52 6.641 -8.402 5.419 1.00 0.67 H new ATOM 0 HG2 LYS A 52 8.476 -9.120 4.285 1.00 1.68 H new ATOM 0 HG3 LYS A 52 8.942 -7.431 4.316 1.00 1.68 H new ATOM 0 HD2 LYS A 52 10.472 -7.750 6.118 1.00 1.58 H new ATOM 0 HD3 LYS A 52 9.725 -9.256 6.615 1.00 1.58 H new ATOM 0 HE2 LYS A 52 11.677 -9.971 5.496 1.00 2.76 H new ATOM 0 HE3 LYS A 52 10.422 -10.181 4.292 1.00 2.76 H new ATOM 0 HZ1 LYS A 52 12.366 -9.150 3.359 1.00 4.29 H new ATOM 0 HZ2 LYS A 52 11.054 -8.074 3.303 1.00 4.29 H new ATOM 0 HZ3 LYS A 52 12.271 -7.870 4.470 1.00 4.29 H new ATOM 805 N LYS A 53 5.699 -5.061 7.280 1.00 0.70 N ATOM 806 CA LYS A 53 4.554 -4.784 8.122 1.00 0.72 C ATOM 807 C LYS A 53 3.785 -3.648 7.480 1.00 0.77 C ATOM 808 O LYS A 53 4.390 -2.712 6.957 1.00 1.03 O ATOM 809 CB LYS A 53 5.007 -4.469 9.554 1.00 0.98 C ATOM 810 CG LYS A 53 6.042 -3.334 9.613 1.00 2.08 C ATOM 811 CD LYS A 53 5.537 -2.117 10.388 1.00 3.24 C ATOM 812 CE LYS A 53 5.550 -2.424 11.888 1.00 3.50 C ATOM 813 NZ LYS A 53 6.406 -1.474 12.627 1.00 4.22 N ATOM 0 H LYS A 53 6.126 -4.232 6.868 1.00 0.70 H new ATOM 0 HA LYS A 53 3.898 -5.651 8.204 1.00 0.72 H new ATOM 0 HB2 LYS A 53 4.139 -4.195 10.153 1.00 0.98 H new ATOM 0 HB3 LYS A 53 5.433 -5.367 10.002 1.00 0.98 H new ATOM 0 HG2 LYS A 53 6.955 -3.704 10.080 1.00 2.08 H new ATOM 0 HG3 LYS A 53 6.302 -3.032 8.599 1.00 2.08 H new ATOM 0 HD2 LYS A 53 6.166 -1.252 10.178 1.00 3.24 H new ATOM 0 HD3 LYS A 53 4.527 -1.862 10.067 1.00 3.24 H new ATOM 0 HE2 LYS A 53 4.533 -2.379 12.279 1.00 3.50 H new ATOM 0 HE3 LYS A 53 5.909 -3.440 12.049 1.00 3.50 H new ATOM 0 HZ1 LYS A 53 6.393 -1.710 13.640 1.00 4.22 H new ATOM 0 HZ2 LYS A 53 7.381 -1.535 12.270 1.00 4.22 H new ATOM 0 HZ3 LYS A 53 6.048 -0.507 12.492 1.00 4.22 H new ATOM 827 N CYS A 54 2.459 -3.738 7.489 1.00 0.66 N ATOM 828 CA CYS A 54 1.627 -2.664 6.974 1.00 0.71 C ATOM 829 C CYS A 54 1.924 -1.419 7.833 1.00 0.83 C ATOM 830 O CYS A 54 2.078 -1.566 9.044 1.00 0.88 O ATOM 831 CB CYS A 54 0.168 -3.100 7.144 1.00 0.72 C ATOM 832 SG CYS A 54 -0.946 -2.076 6.145 1.00 0.95 S ATOM 0 H CYS A 54 1.942 -4.541 7.846 1.00 0.66 H new ATOM 0 HA CYS A 54 1.819 -2.442 5.924 1.00 0.71 H new ATOM 0 HB2 CYS A 54 0.062 -4.145 6.854 1.00 0.72 H new ATOM 0 HB3 CYS A 54 -0.115 -3.030 8.194 1.00 0.72 H new ATOM 0 HG CYS A 54 -1.963 -1.709 6.867 1.00 0.95 H new ATOM 837 N PRO A 55 2.029 -0.210 7.265 1.00 1.00 N ATOM 838 CA PRO A 55 2.287 0.995 8.039 1.00 1.21 C ATOM 839 C PRO A 55 1.034 1.389 8.822 1.00 1.36 C ATOM 840 O PRO A 55 -0.073 1.254 8.306 1.00 2.87 O ATOM 841 CB PRO A 55 2.651 2.060 7.002 1.00 1.46 C ATOM 842 CG PRO A 55 1.855 1.621 5.775 1.00 1.42 C ATOM 843 CD PRO A 55 1.922 0.098 5.851 1.00 1.15 C ATOM 0 HA PRO A 55 3.084 0.863 8.771 1.00 1.21 H new ATOM 0 HB2 PRO A 55 2.368 3.060 7.332 1.00 1.46 H new ATOM 0 HB3 PRO A 55 3.722 2.082 6.803 1.00 1.46 H new ATOM 0 HG2 PRO A 55 0.827 1.982 5.810 1.00 1.42 H new ATOM 0 HG3 PRO A 55 2.295 1.999 4.852 1.00 1.42 H new ATOM 0 HD2 PRO A 55 1.032 -0.357 5.415 1.00 1.15 H new ATOM 0 HD3 PRO A 55 2.780 -0.286 5.299 1.00 1.15 H new ATOM 851 N ILE A 56 1.208 1.898 10.049 1.00 1.84 N ATOM 852 CA ILE A 56 0.160 2.250 11.015 1.00 2.05 C ATOM 853 C ILE A 56 -0.470 0.995 11.619 1.00 2.11 C ATOM 854 O ILE A 56 -0.513 0.878 12.843 1.00 3.31 O ATOM 855 CB ILE A 56 -0.876 3.247 10.453 1.00 2.29 C ATOM 856 CG1 ILE A 56 -0.198 4.583 10.097 1.00 3.19 C ATOM 857 CG2 ILE A 56 -1.986 3.517 11.481 1.00 3.31 C ATOM 858 CD1 ILE A 56 -0.868 5.233 8.885 1.00 3.34 C ATOM 0 H ILE A 56 2.141 2.086 10.415 1.00 1.84 H new ATOM 0 HA ILE A 56 0.641 2.790 11.831 1.00 2.05 H new ATOM 0 HB ILE A 56 -1.311 2.803 9.557 1.00 2.29 H new ATOM 0 HG12 ILE A 56 -0.248 5.259 10.951 1.00 3.19 H new ATOM 0 HG13 ILE A 56 0.858 4.414 9.886 1.00 3.19 H new ATOM 0 HG21 ILE A 56 -2.705 4.222 11.064 1.00 3.31 H new ATOM 0 HG22 ILE A 56 -2.493 2.583 11.723 1.00 3.31 H new ATOM 0 HG23 ILE A 56 -1.549 3.938 12.386 1.00 3.31 H new ATOM 0 HD11 ILE A 56 -0.370 6.175 8.655 1.00 3.34 H new ATOM 0 HD12 ILE A 56 -0.795 4.565 8.027 1.00 3.34 H new ATOM 0 HD13 ILE A 56 -1.918 5.423 9.108 1.00 3.34 H new ATOM 870 N CYS A 57 -0.944 0.054 10.796 1.00 1.41 N ATOM 871 CA CYS A 57 -1.248 -1.285 11.273 1.00 1.37 C ATOM 872 C CYS A 57 0.066 -1.910 11.801 1.00 1.58 C ATOM 873 O CYS A 57 1.144 -1.318 11.758 1.00 3.24 O ATOM 874 CB CYS A 57 -1.920 -2.144 10.158 1.00 1.30 C ATOM 875 SG CYS A 57 -2.366 -1.254 8.609 1.00 1.65 S ATOM 0 H CYS A 57 -1.122 0.200 9.802 1.00 1.41 H new ATOM 0 HA CYS A 57 -1.974 -1.246 12.085 1.00 1.37 H new ATOM 0 HB2 CYS A 57 -1.246 -2.962 9.902 1.00 1.30 H new ATOM 0 HB3 CYS A 57 -2.825 -2.593 10.569 1.00 1.30 H new ATOM 0 HG CYS A 57 -1.301 -1.085 7.883 1.00 1.65 H new ATOM 880 N ARG A 58 -0.006 -3.135 12.320 1.00 1.04 N ATOM 881 CA ARG A 58 1.179 -3.880 12.735 1.00 0.91 C ATOM 882 C ARG A 58 0.885 -5.342 12.438 1.00 0.99 C ATOM 883 O ARG A 58 0.768 -6.161 13.342 1.00 1.84 O ATOM 884 CB ARG A 58 1.506 -3.618 14.218 1.00 1.07 C ATOM 885 CG ARG A 58 2.906 -4.138 14.588 1.00 1.32 C ATOM 886 CD ARG A 58 3.149 -4.222 16.104 1.00 1.83 C ATOM 887 NE ARG A 58 3.548 -2.939 16.713 1.00 1.96 N ATOM 888 CZ ARG A 58 2.734 -1.999 17.215 1.00 2.86 C ATOM 889 NH1 ARG A 58 3.249 -0.930 17.827 1.00 3.84 N ATOM 890 NH2 ARG A 58 1.413 -2.124 17.111 1.00 3.55 N ATOM 0 H ARG A 58 -0.883 -3.636 12.464 1.00 1.04 H new ATOM 0 HA ARG A 58 2.070 -3.564 12.192 1.00 0.91 H new ATOM 0 HB2 ARG A 58 1.449 -2.549 14.421 1.00 1.07 H new ATOM 0 HB3 ARG A 58 0.759 -4.102 14.847 1.00 1.07 H new ATOM 0 HG2 ARG A 58 3.045 -5.127 14.151 1.00 1.32 H new ATOM 0 HG3 ARG A 58 3.657 -3.485 14.144 1.00 1.32 H new ATOM 0 HD2 ARG A 58 2.240 -4.577 16.589 1.00 1.83 H new ATOM 0 HD3 ARG A 58 3.925 -4.963 16.298 1.00 1.83 H new ATOM 0 HE ARG A 58 4.549 -2.747 16.757 1.00 1.96 H new ATOM 0 HH11 ARG A 58 4.260 -0.829 17.912 1.00 3.84 H new ATOM 0 HH12 ARG A 58 2.631 -0.214 18.209 1.00 3.84 H new ATOM 0 HH21 ARG A 58 1.013 -2.939 16.647 1.00 3.55 H new ATOM 0 HH22 ARG A 58 0.801 -1.404 17.496 1.00 3.55 H new ATOM 904 N VAL A 59 0.703 -5.635 11.154 1.00 0.69 N ATOM 905 CA VAL A 59 0.394 -6.964 10.660 1.00 0.70 C ATOM 906 C VAL A 59 1.498 -7.293 9.678 1.00 0.59 C ATOM 907 O VAL A 59 1.865 -6.437 8.868 1.00 0.54 O ATOM 908 CB VAL A 59 -0.976 -6.981 9.962 1.00 0.91 C ATOM 909 CG1 VAL A 59 -1.436 -8.412 9.671 1.00 1.35 C ATOM 910 CG2 VAL A 59 -2.062 -6.282 10.791 1.00 1.55 C ATOM 0 H VAL A 59 0.769 -4.936 10.414 1.00 0.69 H new ATOM 0 HA VAL A 59 0.340 -7.693 11.468 1.00 0.70 H new ATOM 0 HB VAL A 59 -0.840 -6.437 9.027 1.00 0.91 H new ATOM 0 HG11 VAL A 59 -2.408 -8.389 9.177 1.00 1.35 H new ATOM 0 HG12 VAL A 59 -0.711 -8.902 9.022 1.00 1.35 H new ATOM 0 HG13 VAL A 59 -1.518 -8.965 10.607 1.00 1.35 H new ATOM 0 HG21 VAL A 59 -3.010 -6.321 10.255 1.00 1.55 H new ATOM 0 HG22 VAL A 59 -2.167 -6.786 11.752 1.00 1.55 H new ATOM 0 HG23 VAL A 59 -1.781 -5.242 10.956 1.00 1.55 H new ATOM 920 N ASP A 60 2.019 -8.512 9.774 1.00 0.61 N ATOM 921 CA ASP A 60 3.012 -9.013 8.843 1.00 0.56 C ATOM 922 C ASP A 60 2.388 -9.093 7.459 1.00 0.59 C ATOM 923 O ASP A 60 1.195 -9.366 7.317 1.00 0.72 O ATOM 924 CB ASP A 60 3.515 -10.401 9.258 1.00 0.78 C ATOM 925 CG ASP A 60 4.476 -10.962 8.197 1.00 1.20 C ATOM 926 OD1 ASP A 60 5.305 -10.169 7.695 1.00 1.47 O ATOM 927 OD2 ASP A 60 4.335 -12.143 7.817 1.00 2.49 O ATOM 0 H ASP A 60 1.761 -9.178 10.502 1.00 0.61 H new ATOM 0 HA ASP A 60 3.864 -8.333 8.841 1.00 0.56 H new ATOM 0 HB2 ASP A 60 4.022 -10.338 10.221 1.00 0.78 H new ATOM 0 HB3 ASP A 60 2.670 -11.078 9.387 1.00 0.78 H new ATOM 932 N ILE A 61 3.202 -8.869 6.435 1.00 0.49 N ATOM 933 CA ILE A 61 2.809 -9.065 5.058 1.00 0.45 C ATOM 934 C ILE A 61 3.728 -10.018 4.299 1.00 0.48 C ATOM 935 O ILE A 61 3.383 -10.414 3.189 1.00 0.51 O ATOM 936 CB ILE A 61 2.734 -7.714 4.368 1.00 0.42 C ATOM 937 CG1 ILE A 61 4.145 -7.162 4.161 1.00 0.45 C ATOM 938 CG2 ILE A 61 1.864 -6.730 5.165 1.00 0.41 C ATOM 939 CD1 ILE A 61 4.049 -5.832 3.457 1.00 0.45 C ATOM 0 H ILE A 61 4.162 -8.543 6.545 1.00 0.49 H new ATOM 0 HA ILE A 61 1.829 -9.541 5.057 1.00 0.45 H new ATOM 0 HB ILE A 61 2.262 -7.844 3.394 1.00 0.42 H new ATOM 0 HG12 ILE A 61 4.649 -7.045 5.120 1.00 0.45 H new ATOM 0 HG13 ILE A 61 4.740 -7.859 3.571 1.00 0.45 H new ATOM 0 HG21 ILE A 61 1.830 -5.772 4.646 1.00 0.41 H new ATOM 0 HG22 ILE A 61 0.854 -7.129 5.257 1.00 0.41 H new ATOM 0 HG23 ILE A 61 2.290 -6.589 6.158 1.00 0.41 H new ATOM 0 HD11 ILE A 61 5.050 -5.428 3.304 1.00 0.45 H new ATOM 0 HD12 ILE A 61 3.560 -5.966 2.492 1.00 0.45 H new ATOM 0 HD13 ILE A 61 3.468 -5.139 4.066 1.00 0.45 H new ATOM 951 N GLU A 62 4.898 -10.347 4.854 1.00 0.51 N ATOM 952 CA GLU A 62 5.824 -11.319 4.291 1.00 0.58 C ATOM 953 C GLU A 62 5.073 -12.599 3.936 1.00 0.64 C ATOM 954 O GLU A 62 5.191 -13.096 2.815 1.00 1.96 O ATOM 955 CB GLU A 62 6.967 -11.619 5.275 1.00 0.66 C ATOM 956 CG GLU A 62 8.097 -12.369 4.558 1.00 0.87 C ATOM 957 CD GLU A 62 9.258 -12.707 5.496 1.00 1.46 C ATOM 958 OE1 GLU A 62 9.249 -13.824 6.055 1.00 2.40 O ATOM 959 OE2 GLU A 62 10.168 -11.852 5.604 1.00 2.42 O ATOM 0 H GLU A 62 5.230 -9.933 5.725 1.00 0.51 H new ATOM 0 HA GLU A 62 6.263 -10.901 3.385 1.00 0.58 H new ATOM 0 HB2 GLU A 62 7.348 -10.689 5.697 1.00 0.66 H new ATOM 0 HB3 GLU A 62 6.594 -12.217 6.107 1.00 0.66 H new ATOM 0 HG2 GLU A 62 7.702 -13.289 4.126 1.00 0.87 H new ATOM 0 HG3 GLU A 62 8.466 -11.761 3.732 1.00 0.87 H new