USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 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= 1.37 K(o=2.3,f=-3) USER MOD Set 1.2: A 53 LYS NZ :NH3+ -178:sc= 0.966 (180deg=0) USER MOD Set 2.1: A 35 CYS SG : rot -167:sc= -0.274 USER MOD Set 2.2: A 37 HIS : no HE2:sc= -0.38 K(o=-10,f=-12) USER MOD Set 2.3: A 54 CYS SG : rot -171:sc= -5.64! USER MOD Set 2.4: A 57 CYS SG : rot 67:sc= -3.98! USER MOD Set 3.1: A 17 CYS SG : rot -126:sc= -10.6! USER MOD Set 3.2: A 20 CYS SG : rot -77:sc= -11.6! USER MOD Set 3.3: A 40 HIS : no HD1:sc= 0.701 K(o=-21,f=-27!) USER MOD Set 3.4: A 43 CYS SG : rot 178:sc= 0.258 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -43:sc= 0.0664 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= 0.432 X(o=0.43,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.268 K(o=-0.27,f=-3.6!) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.0963 USER MOD Single : A 52 LYS NZ :NH3+ -156:sc= 1.66 (180deg=0.692) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.243 4.054 -2.817 1.00 1.26 N ATOM 201 CA GLU A 15 -7.983 3.460 -3.234 1.00 1.09 C ATOM 202 C GLU A 15 -6.896 4.528 -3.246 1.00 0.91 C ATOM 203 O GLU A 15 -6.793 5.352 -4.151 1.00 0.79 O ATOM 204 CB GLU A 15 -8.123 2.694 -4.556 1.00 1.08 C ATOM 205 CG GLU A 15 -8.929 3.405 -5.646 1.00 1.46 C ATOM 206 CD GLU A 15 -8.627 2.776 -7.010 1.00 1.91 C ATOM 207 OE1 GLU A 15 -8.159 3.515 -7.906 1.00 2.80 O ATOM 208 OE2 GLU A 15 -8.818 1.543 -7.122 1.00 2.60 O ATOM 0 HA GLU A 15 -7.680 2.703 -2.511 1.00 1.09 H new ATOM 0 HB2 GLU A 15 -7.125 2.486 -4.943 1.00 1.08 H new ATOM 0 HB3 GLU A 15 -8.592 1.732 -4.351 1.00 1.08 H new ATOM 0 HG2 GLU A 15 -9.995 3.331 -5.429 1.00 1.46 H new ATOM 0 HG3 GLU A 15 -8.680 4.466 -5.662 1.00 1.46 H new ATOM 215 N LYS A 16 -6.049 4.514 -2.215 1.00 1.08 N ATOM 216 CA LYS A 16 -4.955 5.462 -2.111 1.00 0.98 C ATOM 217 C LYS A 16 -3.715 4.768 -1.558 1.00 0.98 C ATOM 218 O LYS A 16 -3.798 3.972 -0.622 1.00 1.13 O ATOM 219 CB LYS A 16 -5.398 6.681 -1.288 1.00 1.05 C ATOM 220 CG LYS A 16 -5.438 6.361 0.200 1.00 1.85 C ATOM 221 CD LYS A 16 -6.297 7.328 1.016 1.00 1.87 C ATOM 222 CE LYS A 16 -5.870 8.780 0.788 1.00 2.04 C ATOM 223 NZ LYS A 16 -6.537 9.707 1.728 1.00 2.50 N ATOM 0 H LYS A 16 -6.106 3.852 -1.441 1.00 1.08 H new ATOM 0 HA LYS A 16 -4.682 5.837 -3.097 1.00 0.98 H new ATOM 0 HB2 LYS A 16 -4.713 7.510 -1.465 1.00 1.05 H new ATOM 0 HB3 LYS A 16 -6.384 7.006 -1.619 1.00 1.05 H new ATOM 0 HG2 LYS A 16 -5.819 5.349 0.334 1.00 1.85 H new ATOM 0 HG3 LYS A 16 -4.421 6.373 0.592 1.00 1.85 H new ATOM 0 HD2 LYS A 16 -7.345 7.208 0.741 1.00 1.87 H new ATOM 0 HD3 LYS A 16 -6.215 7.085 2.075 1.00 1.87 H new ATOM 0 HE2 LYS A 16 -4.789 8.863 0.903 1.00 2.04 H new ATOM 0 HE3 LYS A 16 -6.105 9.071 -0.236 1.00 2.04 H new ATOM 0 HZ1 LYS A 16 -6.220 10.680 1.540 1.00 2.50 H new ATOM 0 HZ2 LYS A 16 -7.568 9.648 1.601 1.00 2.50 H new ATOM 0 HZ3 LYS A 16 -6.293 9.446 2.705 1.00 2.50 H new ATOM 237 N CYS A 17 -2.558 5.104 -2.121 1.00 0.88 N ATOM 238 CA CYS A 17 -1.247 4.812 -1.576 1.00 0.87 C ATOM 239 C CYS A 17 -1.188 5.519 -0.228 1.00 0.79 C ATOM 240 O CYS A 17 -0.832 6.691 -0.158 1.00 0.97 O ATOM 241 CB CYS A 17 -0.239 5.441 -2.548 1.00 0.82 C ATOM 242 SG CYS A 17 1.516 5.236 -2.127 1.00 1.06 S ATOM 0 H CYS A 17 -2.513 5.608 -3.007 1.00 0.88 H new ATOM 0 HA CYS A 17 -1.040 3.749 -1.453 1.00 0.87 H new ATOM 0 HB2 CYS A 17 -0.406 5.015 -3.538 1.00 0.82 H new ATOM 0 HB3 CYS A 17 -0.452 6.508 -2.620 1.00 0.82 H new ATOM 0 HG CYS A 17 2.092 6.401 -2.090 1.00 1.06 H new ATOM 247 N THR A 18 -1.532 4.836 0.862 1.00 0.66 N ATOM 248 CA THR A 18 -1.462 5.480 2.166 1.00 0.76 C ATOM 249 C THR A 18 -0.016 5.781 2.569 1.00 0.59 C ATOM 250 O THR A 18 0.201 6.522 3.522 1.00 0.66 O ATOM 251 CB THR A 18 -2.181 4.653 3.229 1.00 0.99 C ATOM 252 OG1 THR A 18 -2.513 5.485 4.317 1.00 1.17 O ATOM 253 CG2 THR A 18 -1.304 3.505 3.720 1.00 1.01 C ATOM 0 H THR A 18 -1.852 3.868 0.869 1.00 0.66 H new ATOM 0 HA THR A 18 -1.979 6.437 2.088 1.00 0.76 H new ATOM 0 HB THR A 18 -3.083 4.230 2.786 1.00 0.99 H new ATOM 0 HG1 THR A 18 -1.753 6.067 4.527 1.00 1.17 H new ATOM 0 HG21 THR A 18 -1.842 2.934 4.476 1.00 1.01 H new ATOM 0 HG22 THR A 18 -1.055 2.854 2.882 1.00 1.01 H new ATOM 0 HG23 THR A 18 -0.388 3.906 4.153 1.00 1.01 H new ATOM 261 N ILE A 19 0.961 5.179 1.887 1.00 0.49 N ATOM 262 CA ILE A 19 2.376 5.366 2.126 1.00 0.53 C ATOM 263 C ILE A 19 2.776 6.774 1.683 1.00 0.58 C ATOM 264 O ILE A 19 3.327 7.532 2.474 1.00 0.74 O ATOM 265 CB ILE A 19 3.113 4.254 1.368 1.00 0.48 C ATOM 266 CG1 ILE A 19 2.870 2.906 2.068 1.00 0.60 C ATOM 267 CG2 ILE A 19 4.613 4.512 1.269 1.00 0.55 C ATOM 268 CD1 ILE A 19 2.732 1.796 1.033 1.00 0.77 C ATOM 0 H ILE A 19 0.771 4.526 1.127 1.00 0.49 H new ATOM 0 HA ILE A 19 2.638 5.292 3.181 1.00 0.53 H new ATOM 0 HB ILE A 19 2.717 4.234 0.353 1.00 0.48 H new ATOM 0 HG12 ILE A 19 3.696 2.684 2.743 1.00 0.60 H new ATOM 0 HG13 ILE A 19 1.967 2.961 2.676 1.00 0.60 H new ATOM 0 HG21 ILE A 19 5.087 3.696 0.724 1.00 0.55 H new ATOM 0 HG22 ILE A 19 4.787 5.450 0.742 1.00 0.55 H new ATOM 0 HG23 ILE A 19 5.038 4.575 2.271 1.00 0.55 H new ATOM 0 HD11 ILE A 19 2.560 0.846 1.539 1.00 0.77 H new ATOM 0 HD12 ILE A 19 1.890 2.014 0.375 1.00 0.77 H new ATOM 0 HD13 ILE A 19 3.646 1.733 0.443 1.00 0.77 H new ATOM 280 N CYS A 20 2.496 7.127 0.423 1.00 0.55 N ATOM 281 CA CYS A 20 2.778 8.456 -0.107 1.00 0.68 C ATOM 282 C CYS A 20 1.558 9.374 0.056 1.00 0.56 C ATOM 283 O CYS A 20 1.586 10.516 -0.399 1.00 0.59 O ATOM 284 CB CYS A 20 3.196 8.320 -1.583 1.00 0.97 C ATOM 285 SG CYS A 20 1.910 7.545 -2.609 1.00 1.21 S ATOM 0 H CYS A 20 2.068 6.496 -0.254 1.00 0.55 H new ATOM 0 HA CYS A 20 3.595 8.914 0.450 1.00 0.68 H new ATOM 0 HB2 CYS A 20 3.428 9.307 -1.983 1.00 0.97 H new ATOM 0 HB3 CYS A 20 4.109 7.728 -1.645 1.00 0.97 H new ATOM 0 HG CYS A 20 1.907 6.261 -2.405 1.00 1.21 H new ATOM 290 N LEU A 21 0.495 8.890 0.711 1.00 0.55 N ATOM 291 CA LEU A 21 -0.776 9.568 0.934 1.00 0.59 C ATOM 292 C LEU A 21 -1.306 10.196 -0.348 1.00 0.63 C ATOM 293 O LEU A 21 -1.874 11.286 -0.334 1.00 0.77 O ATOM 294 CB LEU A 21 -0.635 10.566 2.088 1.00 0.66 C ATOM 295 CG LEU A 21 -0.315 9.848 3.406 1.00 0.71 C ATOM 296 CD1 LEU A 21 0.155 10.877 4.422 1.00 0.85 C ATOM 297 CD2 LEU A 21 -1.544 9.115 3.948 1.00 0.75 C ATOM 0 H LEU A 21 0.506 7.957 1.122 1.00 0.55 H new ATOM 0 HA LEU A 21 -1.528 8.837 1.229 1.00 0.59 H new ATOM 0 HB2 LEU A 21 0.155 11.281 1.859 1.00 0.66 H new ATOM 0 HB3 LEU A 21 -1.559 11.135 2.195 1.00 0.66 H new ATOM 0 HG LEU A 21 0.465 9.109 3.224 1.00 0.71 H new ATOM 0 HD11 LEU A 21 0.386 10.379 5.364 1.00 0.85 H new ATOM 0 HD12 LEU A 21 1.048 11.377 4.047 1.00 0.85 H new ATOM 0 HD13 LEU A 21 -0.632 11.614 4.584 1.00 0.85 H new ATOM 0 HD21 LEU A 21 -1.287 8.616 4.882 1.00 0.75 H new ATOM 0 HD22 LEU A 21 -2.345 9.832 4.128 1.00 0.75 H new ATOM 0 HD23 LEU A 21 -1.876 8.375 3.220 1.00 0.75 H new ATOM 309 N SER A 22 -1.182 9.463 -1.451 1.00 0.66 N ATOM 310 CA SER A 22 -1.571 9.932 -2.764 1.00 0.76 C ATOM 311 C SER A 22 -2.572 8.928 -3.317 1.00 0.70 C ATOM 312 O SER A 22 -2.356 7.724 -3.229 1.00 0.75 O ATOM 313 CB SER A 22 -0.315 10.055 -3.635 1.00 0.87 C ATOM 314 OG SER A 22 -0.451 11.125 -4.545 1.00 1.51 O ATOM 0 H SER A 22 -0.803 8.516 -1.451 1.00 0.66 H new ATOM 0 HA SER A 22 -2.039 10.916 -2.738 1.00 0.76 H new ATOM 0 HB2 SER A 22 0.559 10.215 -3.004 1.00 0.87 H new ATOM 0 HB3 SER A 22 -0.149 9.125 -4.179 1.00 0.87 H new ATOM 0 HG SER A 22 0.358 11.193 -5.093 1.00 1.51 H new ATOM 320 N ILE A 23 -3.714 9.390 -3.814 1.00 0.67 N ATOM 321 CA ILE A 23 -4.735 8.534 -4.354 1.00 0.71 C ATOM 322 C ILE A 23 -4.145 7.837 -5.578 1.00 0.60 C ATOM 323 O ILE A 23 -3.216 8.334 -6.214 1.00 0.59 O ATOM 324 CB ILE A 23 -5.933 9.426 -4.703 1.00 0.86 C ATOM 325 CG1 ILE A 23 -6.668 9.899 -3.439 1.00 1.06 C ATOM 326 CG2 ILE A 23 -6.956 8.708 -5.586 1.00 1.00 C ATOM 327 CD1 ILE A 23 -5.836 10.541 -2.329 1.00 2.56 C ATOM 0 H ILE A 23 -3.948 10.382 -3.848 1.00 0.67 H new ATOM 0 HA ILE A 23 -5.071 7.766 -3.658 1.00 0.71 H new ATOM 0 HB ILE A 23 -5.515 10.275 -5.244 1.00 0.86 H new ATOM 0 HG12 ILE A 23 -7.430 10.616 -3.743 1.00 1.06 H new ATOM 0 HG13 ILE A 23 -7.189 9.041 -3.014 1.00 1.06 H new ATOM 0 HG21 ILE A 23 -7.784 9.382 -5.805 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -6.481 8.402 -6.518 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -7.332 7.828 -5.065 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -6.488 10.824 -1.503 1.00 2.56 H new ATOM 0 HD12 ILE A 23 -5.090 9.829 -1.975 1.00 2.56 H new ATOM 0 HD13 ILE A 23 -5.336 11.428 -2.716 1.00 2.56 H new ATOM 339 N LEU A 24 -4.678 6.661 -5.866 1.00 0.64 N ATOM 340 CA LEU A 24 -4.277 5.835 -6.989 1.00 0.58 C ATOM 341 C LEU A 24 -5.137 6.205 -8.201 1.00 0.63 C ATOM 342 O LEU A 24 -5.653 7.313 -8.294 1.00 0.73 O ATOM 343 CB LEU A 24 -4.439 4.370 -6.552 1.00 0.58 C ATOM 344 CG LEU A 24 -3.565 4.079 -5.325 1.00 0.63 C ATOM 345 CD1 LEU A 24 -3.954 2.760 -4.681 1.00 0.70 C ATOM 346 CD2 LEU A 24 -2.095 4.069 -5.708 1.00 0.61 C ATOM 0 H LEU A 24 -5.423 6.244 -5.308 1.00 0.64 H new ATOM 0 HA LEU A 24 -3.239 5.991 -7.283 1.00 0.58 H new ATOM 0 HB2 LEU A 24 -5.484 4.167 -6.319 1.00 0.58 H new ATOM 0 HB3 LEU A 24 -4.160 3.707 -7.371 1.00 0.58 H new ATOM 0 HG LEU A 24 -3.729 4.874 -4.597 1.00 0.63 H new ATOM 0 HD11 LEU A 24 -3.319 2.577 -3.814 1.00 0.70 H new ATOM 0 HD12 LEU A 24 -4.996 2.803 -4.365 1.00 0.70 H new ATOM 0 HD13 LEU A 24 -3.826 1.952 -5.401 1.00 0.70 H new ATOM 0 HD21 LEU A 24 -1.490 3.861 -4.825 1.00 0.61 H new ATOM 0 HD22 LEU A 24 -1.920 3.298 -6.458 1.00 0.61 H new ATOM 0 HD23 LEU A 24 -1.819 5.041 -6.116 1.00 0.61 H new ATOM 358 N GLU A 25 -5.295 5.292 -9.146 1.00 0.65 N ATOM 359 CA GLU A 25 -6.322 5.382 -10.162 1.00 0.72 C ATOM 360 C GLU A 25 -6.625 3.982 -10.694 1.00 0.76 C ATOM 361 O GLU A 25 -5.871 3.032 -10.453 1.00 0.86 O ATOM 362 CB GLU A 25 -5.895 6.333 -11.288 1.00 0.80 C ATOM 363 CG GLU A 25 -4.738 5.808 -12.144 1.00 0.87 C ATOM 364 CD GLU A 25 -4.394 6.802 -13.258 1.00 1.11 C ATOM 365 OE1 GLU A 25 -3.754 7.830 -12.944 1.00 2.55 O ATOM 366 OE2 GLU A 25 -4.797 6.540 -14.415 1.00 1.62 O ATOM 0 H GLU A 25 -4.707 4.462 -9.227 1.00 0.65 H new ATOM 0 HA GLU A 25 -7.231 5.795 -9.724 1.00 0.72 H new ATOM 0 HB2 GLU A 25 -6.753 6.524 -11.933 1.00 0.80 H new ATOM 0 HB3 GLU A 25 -5.606 7.289 -10.852 1.00 0.80 H new ATOM 0 HG2 GLU A 25 -3.862 5.640 -11.517 1.00 0.87 H new ATOM 0 HG3 GLU A 25 -5.008 4.846 -12.579 1.00 0.87 H new ATOM 373 N GLU A 26 -7.717 3.859 -11.449 1.00 0.81 N ATOM 374 CA GLU A 26 -8.193 2.568 -11.905 1.00 0.84 C ATOM 375 C GLU A 26 -7.221 1.962 -12.919 1.00 0.83 C ATOM 376 O GLU A 26 -7.157 2.394 -14.068 1.00 1.02 O ATOM 377 CB GLU A 26 -9.614 2.705 -12.473 1.00 1.01 C ATOM 378 CG GLU A 26 -10.145 1.352 -12.965 1.00 1.06 C ATOM 379 CD GLU A 26 -11.661 1.369 -13.171 1.00 1.69 C ATOM 380 OE1 GLU A 26 -12.379 1.123 -12.177 1.00 2.66 O ATOM 381 OE2 GLU A 26 -12.088 1.603 -14.325 1.00 2.70 O ATOM 0 H GLU A 26 -8.287 4.648 -11.755 1.00 0.81 H new ATOM 0 HA GLU A 26 -8.239 1.881 -11.060 1.00 0.84 H new ATOM 0 HB2 GLU A 26 -10.279 3.103 -11.706 1.00 1.01 H new ATOM 0 HB3 GLU A 26 -9.613 3.420 -13.296 1.00 1.01 H new ATOM 0 HG2 GLU A 26 -9.655 1.090 -13.903 1.00 1.06 H new ATOM 0 HG3 GLU A 26 -9.886 0.577 -12.243 1.00 1.06 H new ATOM 388 N GLY A 27 -6.479 0.937 -12.495 1.00 0.91 N ATOM 389 CA GLY A 27 -5.566 0.199 -13.358 1.00 1.09 C ATOM 390 C GLY A 27 -4.101 0.563 -13.116 1.00 0.95 C ATOM 391 O GLY A 27 -3.238 0.114 -13.867 1.00 1.09 O ATOM 0 H GLY A 27 -6.498 0.596 -11.534 1.00 0.91 H new ATOM 0 HA2 GLY A 27 -5.702 -0.870 -13.194 1.00 1.09 H new ATOM 0 HA3 GLY A 27 -5.818 0.397 -14.400 1.00 1.09 H new ATOM 395 N GLU A 28 -3.815 1.360 -12.084 1.00 0.86 N ATOM 396 CA GLU A 28 -2.466 1.747 -11.704 1.00 0.76 C ATOM 397 C GLU A 28 -1.651 0.531 -11.267 1.00 0.63 C ATOM 398 O GLU A 28 -2.193 -0.517 -10.904 1.00 0.65 O ATOM 399 CB GLU A 28 -2.593 2.763 -10.556 1.00 0.78 C ATOM 400 CG GLU A 28 -1.308 3.340 -9.949 1.00 1.28 C ATOM 401 CD GLU A 28 -0.499 4.199 -10.918 1.00 1.61 C ATOM 402 OE1 GLU A 28 -0.424 3.805 -12.102 1.00 3.25 O ATOM 403 OE2 GLU A 28 0.028 5.233 -10.440 1.00 2.13 O ATOM 0 H GLU A 28 -4.534 1.759 -11.480 1.00 0.86 H new ATOM 0 HA GLU A 28 -1.942 2.189 -12.552 1.00 0.76 H new ATOM 0 HB2 GLU A 28 -3.194 3.598 -10.916 1.00 0.78 H new ATOM 0 HB3 GLU A 28 -3.156 2.288 -9.753 1.00 0.78 H new ATOM 0 HG2 GLU A 28 -1.567 3.940 -9.076 1.00 1.28 H new ATOM 0 HG3 GLU A 28 -0.683 2.519 -9.598 1.00 1.28 H new ATOM 410 N ASP A 29 -0.329 0.684 -11.237 1.00 0.59 N ATOM 411 CA ASP A 29 0.539 -0.294 -10.608 1.00 0.54 C ATOM 412 C ASP A 29 0.302 -0.289 -9.101 1.00 0.47 C ATOM 413 O ASP A 29 0.600 0.664 -8.383 1.00 0.58 O ATOM 414 CB ASP A 29 2.010 -0.042 -10.945 1.00 0.64 C ATOM 415 CG ASP A 29 2.588 1.227 -10.304 1.00 2.60 C ATOM 416 OD1 ASP A 29 2.249 2.310 -10.820 1.00 3.46 O ATOM 417 OD2 ASP A 29 3.363 1.106 -9.323 1.00 4.07 O ATOM 0 H ASP A 29 0.161 1.481 -11.644 1.00 0.59 H new ATOM 0 HA ASP A 29 0.295 -1.281 -11.000 1.00 0.54 H new ATOM 0 HB2 ASP A 29 2.599 -0.901 -10.622 1.00 0.64 H new ATOM 0 HB3 ASP A 29 2.117 0.029 -12.027 1.00 0.64 H new ATOM 422 N VAL A 30 -0.252 -1.377 -8.588 1.00 0.44 N ATOM 423 CA VAL A 30 -0.560 -1.511 -7.180 1.00 0.44 C ATOM 424 C VAL A 30 -0.229 -2.936 -6.765 1.00 0.46 C ATOM 425 O VAL A 30 0.276 -3.731 -7.563 1.00 0.69 O ATOM 426 CB VAL A 30 -2.027 -1.118 -6.904 1.00 0.52 C ATOM 427 CG1 VAL A 30 -2.325 0.316 -7.356 1.00 0.57 C ATOM 428 CG2 VAL A 30 -3.027 -2.053 -7.592 1.00 0.64 C ATOM 0 H VAL A 30 -0.501 -2.195 -9.144 1.00 0.44 H new ATOM 0 HA VAL A 30 0.041 -0.829 -6.578 1.00 0.44 H new ATOM 0 HB VAL A 30 -2.148 -1.201 -5.824 1.00 0.52 H new ATOM 0 HG11 VAL A 30 -3.367 0.555 -7.145 1.00 0.57 H new ATOM 0 HG12 VAL A 30 -1.678 1.009 -6.818 1.00 0.57 H new ATOM 0 HG13 VAL A 30 -2.142 0.405 -8.427 1.00 0.57 H new ATOM 0 HG21 VAL A 30 -4.043 -1.730 -7.364 1.00 0.64 H new ATOM 0 HG22 VAL A 30 -2.870 -2.024 -8.670 1.00 0.64 H new ATOM 0 HG23 VAL A 30 -2.880 -3.071 -7.232 1.00 0.64 H new ATOM 438 N ARG A 31 -0.505 -3.267 -5.509 1.00 0.48 N ATOM 439 CA ARG A 31 -0.399 -4.599 -4.960 1.00 0.52 C ATOM 440 C ARG A 31 -1.437 -4.730 -3.861 1.00 0.55 C ATOM 441 O ARG A 31 -2.054 -3.753 -3.431 1.00 0.66 O ATOM 442 CB ARG A 31 0.995 -4.835 -4.369 1.00 0.63 C ATOM 443 CG ARG A 31 2.059 -5.053 -5.448 1.00 0.82 C ATOM 444 CD ARG A 31 3.361 -5.583 -4.828 1.00 1.61 C ATOM 445 NE ARG A 31 3.904 -6.713 -5.598 1.00 1.77 N ATOM 446 CZ ARG A 31 4.975 -7.439 -5.254 1.00 2.39 C ATOM 447 NH1 ARG A 31 5.289 -8.532 -5.952 1.00 3.01 N ATOM 448 NH2 ARG A 31 5.726 -7.080 -4.212 1.00 3.40 N ATOM 0 H ARG A 31 -0.821 -2.581 -4.823 1.00 0.48 H new ATOM 0 HA ARG A 31 -0.563 -5.334 -5.748 1.00 0.52 H new ATOM 0 HB2 ARG A 31 1.275 -3.980 -3.754 1.00 0.63 H new ATOM 0 HB3 ARG A 31 0.965 -5.704 -3.712 1.00 0.63 H new ATOM 0 HG2 ARG A 31 1.690 -5.760 -6.192 1.00 0.82 H new ATOM 0 HG3 ARG A 31 2.254 -4.115 -5.968 1.00 0.82 H new ATOM 0 HD2 ARG A 31 4.098 -4.781 -4.787 1.00 1.61 H new ATOM 0 HD3 ARG A 31 3.175 -5.897 -3.801 1.00 1.61 H new ATOM 0 HE ARG A 31 3.426 -6.963 -6.464 1.00 1.77 H new ATOM 0 HH11 ARG A 31 4.714 -8.813 -6.746 1.00 3.01 H new ATOM 0 HH12 ARG A 31 6.105 -9.087 -5.692 1.00 3.01 H new ATOM 0 HH21 ARG A 31 5.486 -6.248 -3.672 1.00 3.40 H new ATOM 0 HH22 ARG A 31 6.541 -7.637 -3.955 1.00 3.40 H new ATOM 462 N ARG A 32 -1.567 -5.957 -3.371 1.00 0.58 N ATOM 463 CA ARG A 32 -2.393 -6.313 -2.246 1.00 0.59 C ATOM 464 C ARG A 32 -1.453 -6.883 -1.201 1.00 0.53 C ATOM 465 O ARG A 32 -0.496 -7.572 -1.544 1.00 0.77 O ATOM 466 CB ARG A 32 -3.427 -7.343 -2.730 1.00 0.78 C ATOM 467 CG ARG A 32 -4.139 -8.085 -1.595 1.00 1.49 C ATOM 468 CD ARG A 32 -4.970 -7.127 -0.744 1.00 0.67 C ATOM 469 NE ARG A 32 -6.301 -6.903 -1.342 1.00 1.22 N ATOM 470 CZ ARG A 32 -7.037 -5.787 -1.238 1.00 2.23 C ATOM 471 NH1 ARG A 32 -8.298 -5.770 -1.669 1.00 2.66 N ATOM 472 NH2 ARG A 32 -6.517 -4.693 -0.697 1.00 3.68 N ATOM 0 H ARG A 32 -1.076 -6.757 -3.770 1.00 0.58 H new ATOM 0 HA ARG A 32 -2.941 -5.473 -1.818 1.00 0.59 H new ATOM 0 HB2 ARG A 32 -4.172 -6.836 -3.343 1.00 0.78 H new ATOM 0 HB3 ARG A 32 -2.929 -8.071 -3.371 1.00 0.78 H new ATOM 0 HG2 ARG A 32 -4.784 -8.859 -2.011 1.00 1.49 H new ATOM 0 HG3 ARG A 32 -3.403 -8.588 -0.968 1.00 1.49 H new ATOM 0 HD2 ARG A 32 -5.083 -7.533 0.261 1.00 0.67 H new ATOM 0 HD3 ARG A 32 -4.447 -6.176 -0.646 1.00 0.67 H new ATOM 0 HE ARG A 32 -6.698 -7.669 -1.885 1.00 1.22 H new ATOM 0 HH11 ARG A 32 -8.708 -6.609 -2.080 1.00 2.66 H new ATOM 0 HH12 ARG A 32 -8.853 -4.918 -1.587 1.00 2.66 H new ATOM 0 HH21 ARG A 32 -5.555 -4.699 -0.359 1.00 3.68 H new ATOM 0 HH22 ARG A 32 -7.079 -3.846 -0.619 1.00 3.68 H new ATOM 486 N LEU A 33 -1.746 -6.603 0.063 1.00 0.45 N ATOM 487 CA LEU A 33 -1.062 -7.112 1.220 1.00 0.40 C ATOM 488 C LEU A 33 -2.139 -7.738 2.100 1.00 0.40 C ATOM 489 O LEU A 33 -3.315 -7.398 1.948 1.00 0.44 O ATOM 490 CB LEU A 33 -0.279 -5.966 1.887 1.00 0.44 C ATOM 491 CG LEU A 33 -1.016 -4.614 1.885 1.00 0.51 C ATOM 492 CD1 LEU A 33 -0.631 -3.839 3.146 1.00 0.62 C ATOM 493 CD2 LEU A 33 -0.637 -3.754 0.673 1.00 0.88 C ATOM 0 H LEU A 33 -2.513 -5.978 0.310 1.00 0.45 H new ATOM 0 HA LEU A 33 -0.316 -7.874 0.993 1.00 0.40 H new ATOM 0 HB2 LEU A 33 -0.056 -6.244 2.917 1.00 0.44 H new ATOM 0 HB3 LEU A 33 0.676 -5.847 1.375 1.00 0.44 H new ATOM 0 HG LEU A 33 -2.085 -4.821 1.846 1.00 0.51 H new ATOM 0 HD11 LEU A 33 -1.147 -2.879 3.155 1.00 0.62 H new ATOM 0 HD12 LEU A 33 -0.917 -4.413 4.027 1.00 0.62 H new ATOM 0 HD13 LEU A 33 0.446 -3.672 3.156 1.00 0.62 H new ATOM 0 HD21 LEU A 33 -1.180 -2.810 0.713 1.00 0.88 H new ATOM 0 HD22 LEU A 33 0.435 -3.557 0.688 1.00 0.88 H new ATOM 0 HD23 LEU A 33 -0.896 -4.283 -0.244 1.00 0.88 H new ATOM 505 N PRO A 34 -1.777 -8.678 2.985 1.00 0.40 N ATOM 506 CA PRO A 34 -2.745 -9.568 3.616 1.00 0.49 C ATOM 507 C PRO A 34 -3.777 -8.803 4.450 1.00 0.61 C ATOM 508 O PRO A 34 -4.913 -9.240 4.594 1.00 0.73 O ATOM 509 CB PRO A 34 -1.927 -10.582 4.420 1.00 0.54 C ATOM 510 CG PRO A 34 -0.532 -9.967 4.557 1.00 0.48 C ATOM 511 CD PRO A 34 -0.418 -8.944 3.430 1.00 0.39 C ATOM 0 HA PRO A 34 -3.354 -10.088 2.876 1.00 0.49 H new ATOM 0 HB2 PRO A 34 -2.375 -10.760 5.398 1.00 0.54 H new ATOM 0 HB3 PRO A 34 -1.883 -11.544 3.909 1.00 0.54 H new ATOM 0 HG2 PRO A 34 -0.407 -9.492 5.530 1.00 0.48 H new ATOM 0 HG3 PRO A 34 0.242 -10.730 4.473 1.00 0.48 H new ATOM 0 HD2 PRO A 34 0.063 -8.031 3.780 1.00 0.39 H new ATOM 0 HD3 PRO A 34 0.191 -9.331 2.613 1.00 0.39 H new ATOM 519 N CYS A 35 -3.407 -7.610 4.917 1.00 0.65 N ATOM 520 CA CYS A 35 -4.240 -6.656 5.640 1.00 0.78 C ATOM 521 C CYS A 35 -5.281 -5.972 4.729 1.00 0.91 C ATOM 522 O CYS A 35 -5.785 -4.907 5.071 1.00 1.34 O ATOM 523 CB CYS A 35 -3.223 -5.651 6.198 1.00 0.93 C ATOM 524 SG CYS A 35 -3.881 -4.369 7.304 1.00 1.52 S ATOM 0 H CYS A 35 -2.456 -7.265 4.791 1.00 0.65 H new ATOM 0 HA CYS A 35 -4.840 -7.132 6.415 1.00 0.78 H new ATOM 0 HB2 CYS A 35 -2.454 -6.205 6.736 1.00 0.93 H new ATOM 0 HB3 CYS A 35 -2.732 -5.159 5.358 1.00 0.93 H new ATOM 0 HG CYS A 35 -2.984 -3.444 7.479 1.00 1.52 H new ATOM 529 N MET A 36 -5.621 -6.539 3.563 1.00 0.82 N ATOM 530 CA MET A 36 -6.661 -6.015 2.674 1.00 0.88 C ATOM 531 C MET A 36 -6.461 -4.540 2.312 1.00 0.86 C ATOM 532 O MET A 36 -7.369 -3.868 1.823 1.00 1.27 O ATOM 533 CB MET A 36 -8.041 -6.303 3.286 1.00 1.00 C ATOM 534 CG MET A 36 -8.415 -7.754 2.993 1.00 2.39 C ATOM 535 SD MET A 36 -9.130 -7.964 1.335 1.00 3.78 S ATOM 536 CE MET A 36 -8.266 -9.454 0.786 1.00 5.87 C ATOM 0 H MET A 36 -5.174 -7.385 3.209 1.00 0.82 H new ATOM 0 HA MET A 36 -6.589 -6.534 1.718 1.00 0.88 H new ATOM 0 HB2 MET A 36 -8.021 -6.128 4.362 1.00 1.00 H new ATOM 0 HB3 MET A 36 -8.788 -5.629 2.867 1.00 1.00 H new ATOM 0 HG2 MET A 36 -7.528 -8.381 3.085 1.00 2.39 H new ATOM 0 HG3 MET A 36 -9.129 -8.100 3.740 1.00 2.39 H new ATOM 0 HE1 MET A 36 -8.595 -9.716 -0.220 1.00 5.87 H new ATOM 0 HE2 MET A 36 -7.192 -9.270 0.780 1.00 5.87 H new ATOM 0 HE3 MET A 36 -8.489 -10.276 1.466 1.00 5.87 H new ATOM 546 N HIS A 37 -5.231 -4.047 2.439 1.00 0.67 N ATOM 547 CA HIS A 37 -4.872 -2.694 2.063 1.00 0.62 C ATOM 548 C HIS A 37 -4.351 -2.751 0.620 1.00 0.64 C ATOM 549 O HIS A 37 -3.871 -3.801 0.182 1.00 1.03 O ATOM 550 CB HIS A 37 -3.875 -2.144 3.110 1.00 0.64 C ATOM 551 CG HIS A 37 -4.520 -1.331 4.222 1.00 0.76 C ATOM 552 ND1 HIS A 37 -4.258 -1.369 5.610 1.00 0.80 N ATOM 553 CD2 HIS A 37 -5.475 -0.377 3.993 1.00 1.00 C ATOM 554 CE1 HIS A 37 -5.081 -0.462 6.155 1.00 1.04 C ATOM 555 NE2 HIS A 37 -5.821 0.150 5.215 1.00 1.16 N ATOM 0 H HIS A 37 -4.450 -4.588 2.811 1.00 0.67 H new ATOM 0 HA HIS A 37 -5.709 -1.995 2.067 1.00 0.62 H new ATOM 0 HB2 HIS A 37 -3.334 -2.980 3.554 1.00 0.64 H new ATOM 0 HB3 HIS A 37 -3.138 -1.522 2.601 1.00 0.64 H new ATOM 0 HD1 HIS A 37 -3.584 -1.962 6.095 1.00 0.80 H new ATOM 0 HD2 HIS A 37 -5.880 -0.092 3.033 1.00 1.00 H new ATOM 0 HE1 HIS A 37 -5.141 -0.251 7.212 1.00 1.04 H new ATOM 563 N LEU A 38 -4.534 -1.676 -0.157 1.00 0.58 N ATOM 564 CA LEU A 38 -4.200 -1.624 -1.581 1.00 0.62 C ATOM 565 C LEU A 38 -3.149 -0.543 -1.746 1.00 0.56 C ATOM 566 O LEU A 38 -3.469 0.631 -1.575 1.00 0.66 O ATOM 567 CB LEU A 38 -5.431 -1.248 -2.425 1.00 0.81 C ATOM 568 CG LEU A 38 -5.171 -1.461 -3.925 1.00 1.08 C ATOM 569 CD1 LEU A 38 -5.470 -2.914 -4.304 1.00 2.01 C ATOM 570 CD2 LEU A 38 -6.057 -0.534 -4.756 1.00 1.97 C ATOM 0 H LEU A 38 -4.926 -0.803 0.196 1.00 0.58 H new ATOM 0 HA LEU A 38 -3.845 -2.599 -1.915 1.00 0.62 H new ATOM 0 HB2 LEU A 38 -6.285 -1.850 -2.113 1.00 0.81 H new ATOM 0 HB3 LEU A 38 -5.693 -0.205 -2.244 1.00 0.81 H new ATOM 0 HG LEU A 38 -4.124 -1.235 -4.129 1.00 1.08 H new ATOM 0 HD11 LEU A 38 -5.284 -3.058 -5.368 1.00 2.01 H new ATOM 0 HD12 LEU A 38 -4.826 -3.580 -3.729 1.00 2.01 H new ATOM 0 HD13 LEU A 38 -6.513 -3.140 -4.084 1.00 2.01 H new ATOM 0 HD21 LEU A 38 -5.861 -0.697 -5.816 1.00 1.97 H new ATOM 0 HD22 LEU A 38 -7.105 -0.746 -4.544 1.00 1.97 H new ATOM 0 HD23 LEU A 38 -5.838 0.503 -4.502 1.00 1.97 H new ATOM 582 N PHE A 39 -1.905 -0.911 -2.037 1.00 0.52 N ATOM 583 CA PHE A 39 -0.804 0.040 -2.017 1.00 0.51 C ATOM 584 C PHE A 39 -0.135 0.047 -3.391 1.00 0.49 C ATOM 585 O PHE A 39 -0.027 -0.996 -4.027 1.00 0.69 O ATOM 586 CB PHE A 39 0.174 -0.330 -0.883 1.00 0.60 C ATOM 587 CG PHE A 39 -0.293 -0.133 0.562 1.00 0.66 C ATOM 588 CD1 PHE A 39 -1.437 0.621 0.896 1.00 1.88 C ATOM 589 CD2 PHE A 39 0.453 -0.709 1.608 1.00 1.59 C ATOM 590 CE1 PHE A 39 -1.855 0.739 2.232 1.00 2.02 C ATOM 591 CE2 PHE A 39 0.070 -0.547 2.950 1.00 1.59 C ATOM 592 CZ PHE A 39 -1.097 0.164 3.266 1.00 0.97 C ATOM 0 H PHE A 39 -1.636 -1.862 -2.289 1.00 0.52 H new ATOM 0 HA PHE A 39 -1.162 1.050 -1.815 1.00 0.51 H new ATOM 0 HB2 PHE A 39 0.447 -1.378 -1.006 1.00 0.60 H new ATOM 0 HB3 PHE A 39 1.084 0.254 -1.023 1.00 0.60 H new ATOM 0 HD1 PHE A 39 -1.998 1.113 0.116 1.00 1.88 H new ATOM 0 HD2 PHE A 39 1.336 -1.286 1.374 1.00 1.59 H new ATOM 0 HE1 PHE A 39 -2.763 1.274 2.465 1.00 2.02 H new ATOM 0 HE2 PHE A 39 0.674 -0.970 3.739 1.00 1.59 H new ATOM 0 HZ PHE A 39 -1.410 0.269 4.294 1.00 0.97 H new ATOM 602 N HIS A 40 0.300 1.229 -3.842 1.00 0.51 N ATOM 603 CA HIS A 40 1.102 1.451 -5.054 1.00 0.47 C ATOM 604 C HIS A 40 2.217 0.413 -5.139 1.00 0.46 C ATOM 605 O HIS A 40 2.780 0.062 -4.104 1.00 0.52 O ATOM 606 CB HIS A 40 1.772 2.830 -4.929 1.00 0.67 C ATOM 607 CG HIS A 40 1.402 3.925 -5.889 1.00 0.44 C ATOM 608 ND1 HIS A 40 1.673 5.265 -5.620 1.00 0.76 N ATOM 609 CD2 HIS A 40 0.960 3.795 -7.173 1.00 0.50 C ATOM 610 CE1 HIS A 40 1.372 5.927 -6.752 1.00 1.12 C ATOM 611 NE2 HIS A 40 0.928 5.069 -7.694 1.00 0.95 N ATOM 0 H HIS A 40 0.094 2.098 -3.350 1.00 0.51 H new ATOM 0 HA HIS A 40 0.460 1.384 -5.933 1.00 0.47 H new ATOM 0 HB2 HIS A 40 1.574 3.198 -3.922 1.00 0.67 H new ATOM 0 HB3 HIS A 40 2.848 2.678 -5.007 1.00 0.67 H new ATOM 0 HD2 HIS A 40 0.690 2.879 -7.678 1.00 0.50 H new ATOM 0 HE1 HIS A 40 1.472 6.994 -6.887 1.00 1.12 H new ATOM 0 HE2 HIS A 40 0.621 5.322 -8.633 1.00 0.95 H new ATOM 619 N GLN A 41 2.599 -0.039 -6.334 1.00 0.47 N ATOM 620 CA GLN A 41 3.604 -1.085 -6.440 1.00 0.45 C ATOM 621 C GLN A 41 4.971 -0.554 -6.009 1.00 0.49 C ATOM 622 O GLN A 41 5.662 -1.201 -5.229 1.00 1.02 O ATOM 623 CB GLN A 41 3.609 -1.674 -7.853 1.00 0.49 C ATOM 624 CG GLN A 41 4.377 -2.996 -7.921 1.00 0.91 C ATOM 625 CD GLN A 41 3.980 -3.815 -9.146 1.00 0.90 C ATOM 626 OE1 GLN A 41 4.812 -4.147 -9.981 1.00 1.46 O ATOM 627 NE2 GLN A 41 2.710 -4.187 -9.272 1.00 0.98 N ATOM 0 H GLN A 41 2.233 0.298 -7.224 1.00 0.47 H new ATOM 0 HA GLN A 41 3.357 -1.901 -5.760 1.00 0.45 H new ATOM 0 HB2 GLN A 41 2.582 -1.834 -8.183 1.00 0.49 H new ATOM 0 HB3 GLN A 41 4.057 -0.959 -8.542 1.00 0.49 H new ATOM 0 HG2 GLN A 41 5.448 -2.794 -7.949 1.00 0.91 H new ATOM 0 HG3 GLN A 41 4.186 -3.575 -7.018 1.00 0.91 H new ATOM 0 HE21 GLN A 41 2.024 -3.906 -8.571 1.00 0.98 H new ATOM 0 HE22 GLN A 41 2.421 -4.754 -10.069 1.00 0.98 H new ATOM 636 N VAL A 42 5.363 0.631 -6.478 1.00 0.50 N ATOM 637 CA VAL A 42 6.625 1.232 -6.051 1.00 0.45 C ATOM 638 C VAL A 42 6.622 1.471 -4.537 1.00 0.44 C ATOM 639 O VAL A 42 7.534 1.047 -3.828 1.00 0.45 O ATOM 640 CB VAL A 42 6.889 2.526 -6.839 1.00 0.51 C ATOM 641 CG1 VAL A 42 8.187 3.204 -6.383 1.00 0.74 C ATOM 642 CG2 VAL A 42 7.006 2.212 -8.335 1.00 0.67 C ATOM 0 H VAL A 42 4.831 1.188 -7.146 1.00 0.50 H new ATOM 0 HA VAL A 42 7.441 0.542 -6.267 1.00 0.45 H new ATOM 0 HB VAL A 42 6.052 3.199 -6.654 1.00 0.51 H new ATOM 0 HG11 VAL A 42 8.344 4.115 -6.960 1.00 0.74 H new ATOM 0 HG12 VAL A 42 8.115 3.453 -5.324 1.00 0.74 H new ATOM 0 HG13 VAL A 42 9.026 2.526 -6.540 1.00 0.74 H new ATOM 0 HG21 VAL A 42 7.193 3.133 -8.887 1.00 0.67 H new ATOM 0 HG22 VAL A 42 7.831 1.518 -8.498 1.00 0.67 H new ATOM 0 HG23 VAL A 42 6.078 1.761 -8.686 1.00 0.67 H new ATOM 652 N CYS A 43 5.606 2.169 -4.029 1.00 0.45 N ATOM 653 CA CYS A 43 5.593 2.619 -2.645 1.00 0.42 C ATOM 654 C CYS A 43 5.588 1.415 -1.700 1.00 0.43 C ATOM 655 O CYS A 43 6.265 1.436 -0.676 1.00 0.48 O ATOM 656 CB CYS A 43 4.360 3.500 -2.421 1.00 0.44 C ATOM 657 SG CYS A 43 4.406 4.859 -3.625 1.00 0.59 S ATOM 0 H CYS A 43 4.778 2.434 -4.563 1.00 0.45 H new ATOM 0 HA CYS A 43 6.489 3.203 -2.435 1.00 0.42 H new ATOM 0 HB2 CYS A 43 3.448 2.915 -2.543 1.00 0.44 H new ATOM 0 HB3 CYS A 43 4.353 3.893 -1.404 1.00 0.44 H new ATOM 0 HG CYS A 43 3.350 5.603 -3.480 1.00 0.59 H new ATOM 662 N VAL A 44 4.824 0.365 -2.014 1.00 0.43 N ATOM 663 CA VAL A 44 4.801 -0.823 -1.186 1.00 0.43 C ATOM 664 C VAL A 44 6.107 -1.597 -1.291 1.00 0.36 C ATOM 665 O VAL A 44 6.426 -2.345 -0.377 1.00 0.36 O ATOM 666 CB VAL A 44 3.604 -1.712 -1.517 1.00 0.53 C ATOM 667 CG1 VAL A 44 3.872 -2.599 -2.718 1.00 0.54 C ATOM 668 CG2 VAL A 44 3.283 -2.629 -0.342 1.00 0.69 C ATOM 0 H VAL A 44 4.219 0.322 -2.834 1.00 0.43 H new ATOM 0 HA VAL A 44 4.692 -0.497 -0.152 1.00 0.43 H new ATOM 0 HB VAL A 44 2.772 -1.042 -1.734 1.00 0.53 H new ATOM 0 HG11 VAL A 44 2.995 -3.215 -2.919 1.00 0.54 H new ATOM 0 HG12 VAL A 44 4.086 -1.978 -3.588 1.00 0.54 H new ATOM 0 HG13 VAL A 44 4.727 -3.242 -2.512 1.00 0.54 H new ATOM 0 HG21 VAL A 44 2.428 -3.256 -0.593 1.00 0.69 H new ATOM 0 HG22 VAL A 44 4.145 -3.260 -0.127 1.00 0.69 H new ATOM 0 HG23 VAL A 44 3.046 -2.027 0.535 1.00 0.69 H new ATOM 678 N ASP A 45 6.848 -1.481 -2.394 1.00 0.37 N ATOM 679 CA ASP A 45 8.137 -2.150 -2.494 1.00 0.42 C ATOM 680 C ASP A 45 9.035 -1.604 -1.390 1.00 0.40 C ATOM 681 O ASP A 45 9.503 -2.340 -0.524 1.00 0.41 O ATOM 682 CB ASP A 45 8.749 -1.949 -3.883 1.00 0.50 C ATOM 683 CG ASP A 45 9.923 -2.899 -4.091 1.00 1.03 C ATOM 684 OD1 ASP A 45 10.993 -2.408 -4.514 1.00 1.81 O ATOM 685 OD2 ASP A 45 9.718 -4.108 -3.840 1.00 2.25 O ATOM 0 H ASP A 45 6.580 -0.939 -3.215 1.00 0.37 H new ATOM 0 HA ASP A 45 8.020 -3.226 -2.365 1.00 0.42 H new ATOM 0 HB2 ASP A 45 7.993 -2.123 -4.649 1.00 0.50 H new ATOM 0 HB3 ASP A 45 9.084 -0.918 -3.994 1.00 0.50 H new ATOM 690 N GLN A 46 9.185 -0.279 -1.354 1.00 0.45 N ATOM 691 CA GLN A 46 9.931 0.384 -0.296 1.00 0.57 C ATOM 692 C GLN A 46 9.308 0.139 1.074 1.00 0.55 C ATOM 693 O GLN A 46 10.021 0.063 2.065 1.00 0.62 O ATOM 694 CB GLN A 46 10.035 1.889 -0.580 1.00 0.76 C ATOM 695 CG GLN A 46 10.863 2.215 -1.831 1.00 0.91 C ATOM 696 CD GLN A 46 12.368 2.096 -1.592 1.00 1.22 C ATOM 697 OE1 GLN A 46 12.826 1.358 -0.732 1.00 2.40 O ATOM 698 NE2 GLN A 46 13.173 2.840 -2.340 1.00 1.78 N ATOM 0 H GLN A 46 8.795 0.355 -2.052 1.00 0.45 H new ATOM 0 HA GLN A 46 10.934 -0.043 -0.280 1.00 0.57 H new ATOM 0 HB2 GLN A 46 9.032 2.299 -0.699 1.00 0.76 H new ATOM 0 HB3 GLN A 46 10.482 2.384 0.282 1.00 0.76 H new ATOM 0 HG2 GLN A 46 10.574 1.542 -2.638 1.00 0.91 H new ATOM 0 HG3 GLN A 46 10.631 3.228 -2.161 1.00 0.91 H new ATOM 0 HE21 GLN A 46 12.782 3.453 -3.055 1.00 1.78 H new ATOM 0 HE22 GLN A 46 14.182 2.799 -2.200 1.00 1.78 H new ATOM 707 N ALA A 47 7.989 0.001 1.165 1.00 0.50 N ATOM 708 CA ALA A 47 7.359 -0.302 2.436 1.00 0.52 C ATOM 709 C ALA A 47 7.876 -1.632 2.983 1.00 0.46 C ATOM 710 O ALA A 47 8.376 -1.686 4.100 1.00 0.57 O ATOM 711 CB ALA A 47 5.847 -0.333 2.248 1.00 0.54 C ATOM 0 H ALA A 47 7.345 0.094 0.380 1.00 0.50 H new ATOM 0 HA ALA A 47 7.608 0.471 3.163 1.00 0.52 H new ATOM 0 HB1 ALA A 47 5.367 -0.560 3.200 1.00 0.54 H new ATOM 0 HB2 ALA A 47 5.505 0.639 1.892 1.00 0.54 H new ATOM 0 HB3 ALA A 47 5.587 -1.099 1.518 1.00 0.54 H new ATOM 717 N LEU A 48 7.755 -2.699 2.192 1.00 0.34 N ATOM 718 CA LEU A 48 8.106 -4.058 2.561 1.00 0.36 C ATOM 719 C LEU A 48 9.586 -4.145 2.920 1.00 0.47 C ATOM 720 O LEU A 48 9.927 -4.695 3.965 1.00 0.53 O ATOM 721 CB LEU A 48 7.706 -4.992 1.407 1.00 0.41 C ATOM 722 CG LEU A 48 7.829 -6.489 1.741 1.00 0.55 C ATOM 723 CD1 LEU A 48 6.805 -7.273 0.912 1.00 0.83 C ATOM 724 CD2 LEU A 48 9.218 -7.049 1.420 1.00 0.81 C ATOM 0 H LEU A 48 7.395 -2.630 1.240 1.00 0.34 H new ATOM 0 HA LEU A 48 7.564 -4.373 3.452 1.00 0.36 H new ATOM 0 HB2 LEU A 48 6.676 -4.778 1.120 1.00 0.41 H new ATOM 0 HB3 LEU A 48 8.331 -4.771 0.541 1.00 0.41 H new ATOM 0 HG LEU A 48 7.653 -6.595 2.811 1.00 0.55 H new ATOM 0 HD11 LEU A 48 6.886 -8.335 1.143 1.00 0.83 H new ATOM 0 HD12 LEU A 48 5.800 -6.925 1.151 1.00 0.83 H new ATOM 0 HD13 LEU A 48 7.000 -7.117 -0.149 1.00 0.83 H new ATOM 0 HD21 LEU A 48 9.251 -8.108 1.674 1.00 0.81 H new ATOM 0 HD22 LEU A 48 9.424 -6.925 0.357 1.00 0.81 H new ATOM 0 HD23 LEU A 48 9.969 -6.513 2.000 1.00 0.81 H new ATOM 736 N ILE A 49 10.474 -3.612 2.074 1.00 0.54 N ATOM 737 CA ILE A 49 11.902 -3.648 2.368 1.00 0.69 C ATOM 738 C ILE A 49 12.216 -2.842 3.630 1.00 0.76 C ATOM 739 O ILE A 49 13.097 -3.226 4.394 1.00 0.89 O ATOM 740 CB ILE A 49 12.754 -3.212 1.160 1.00 0.75 C ATOM 741 CG1 ILE A 49 12.705 -1.707 0.876 1.00 0.74 C ATOM 742 CG2 ILE A 49 12.405 -4.049 -0.079 1.00 0.72 C ATOM 743 CD1 ILE A 49 13.908 -0.979 1.487 1.00 0.89 C ATOM 0 H ILE A 49 10.230 -3.158 1.194 1.00 0.54 H new ATOM 0 HA ILE A 49 12.177 -4.684 2.567 1.00 0.69 H new ATOM 0 HB ILE A 49 13.792 -3.409 1.427 1.00 0.75 H new ATOM 0 HG12 ILE A 49 12.686 -1.540 -0.201 1.00 0.74 H new ATOM 0 HG13 ILE A 49 11.783 -1.290 1.280 1.00 0.74 H new ATOM 0 HG21 ILE A 49 13.017 -3.726 -0.921 1.00 0.72 H new ATOM 0 HG22 ILE A 49 12.598 -5.102 0.127 1.00 0.72 H new ATOM 0 HG23 ILE A 49 11.351 -3.915 -0.324 1.00 0.72 H new ATOM 0 HD11 ILE A 49 13.840 0.086 1.265 1.00 0.89 H new ATOM 0 HD12 ILE A 49 13.912 -1.125 2.567 1.00 0.89 H new ATOM 0 HD13 ILE A 49 14.829 -1.379 1.063 1.00 0.89 H new ATOM 755 N THR A 50 11.513 -1.728 3.866 1.00 0.72 N ATOM 756 CA THR A 50 11.688 -0.953 5.082 1.00 0.84 C ATOM 757 C THR A 50 11.333 -1.829 6.279 1.00 0.78 C ATOM 758 O THR A 50 12.055 -1.850 7.277 1.00 0.93 O ATOM 759 CB THR A 50 10.847 0.338 5.024 1.00 0.90 C ATOM 760 OG1 THR A 50 11.567 1.332 4.327 1.00 1.03 O ATOM 761 CG2 THR A 50 10.478 0.917 6.393 1.00 1.18 C ATOM 0 H THR A 50 10.817 -1.349 3.223 1.00 0.72 H new ATOM 0 HA THR A 50 12.727 -0.640 5.186 1.00 0.84 H new ATOM 0 HB THR A 50 9.919 0.059 4.525 1.00 0.90 H new ATOM 0 HG1 THR A 50 11.331 1.300 3.376 1.00 1.03 H new ATOM 0 HG21 THR A 50 9.887 1.823 6.258 1.00 1.18 H new ATOM 0 HG22 THR A 50 9.896 0.185 6.953 1.00 1.18 H new ATOM 0 HG23 THR A 50 11.388 1.156 6.944 1.00 1.18 H new ATOM 769 N ASN A 51 10.203 -2.529 6.217 1.00 0.61 N ATOM 770 CA ASN A 51 9.785 -3.444 7.255 1.00 0.60 C ATOM 771 C ASN A 51 8.674 -4.319 6.692 1.00 0.50 C ATOM 772 O ASN A 51 7.741 -3.811 6.077 1.00 0.55 O ATOM 773 CB ASN A 51 9.268 -2.651 8.468 1.00 0.70 C ATOM 774 CG ASN A 51 9.935 -3.088 9.761 1.00 1.43 C ATOM 775 OD1 ASN A 51 9.259 -3.421 10.727 1.00 2.27 O ATOM 776 ND2 ASN A 51 11.256 -3.040 9.822 1.00 2.23 N ATOM 0 H ASN A 51 9.552 -2.471 5.434 1.00 0.61 H new ATOM 0 HA ASN A 51 10.622 -4.062 7.578 1.00 0.60 H new ATOM 0 HB2 ASN A 51 9.448 -1.588 8.309 1.00 0.70 H new ATOM 0 HB3 ASN A 51 8.189 -2.783 8.554 1.00 0.70 H new ATOM 0 HD21 ASN A 51 11.736 -3.284 10.689 1.00 2.23 H new ATOM 0 HD22 ASN A 51 11.795 -2.759 9.002 1.00 2.23 H new ATOM 783 N LYS A 52 8.724 -5.620 6.954 1.00 0.57 N ATOM 784 CA LYS A 52 7.640 -6.545 6.648 1.00 0.69 C ATOM 785 C LYS A 52 6.460 -6.357 7.596 1.00 0.71 C ATOM 786 O LYS A 52 6.141 -7.224 8.401 1.00 1.59 O ATOM 787 CB LYS A 52 8.181 -7.973 6.670 1.00 0.92 C ATOM 788 CG LYS A 52 8.946 -8.332 7.964 1.00 2.43 C ATOM 789 CD LYS A 52 8.294 -9.515 8.672 1.00 3.35 C ATOM 790 CE LYS A 52 9.276 -10.342 9.496 1.00 4.27 C ATOM 791 NZ LYS A 52 8.787 -11.731 9.602 1.00 5.20 N ATOM 0 H LYS A 52 9.530 -6.068 7.391 1.00 0.57 H new ATOM 0 HA LYS A 52 7.257 -6.336 5.649 1.00 0.69 H new ATOM 0 HB2 LYS A 52 7.350 -8.668 6.546 1.00 0.92 H new ATOM 0 HB3 LYS A 52 8.844 -8.113 5.816 1.00 0.92 H new ATOM 0 HG2 LYS A 52 9.982 -8.573 7.724 1.00 2.43 H new ATOM 0 HG3 LYS A 52 8.965 -7.470 8.631 1.00 2.43 H new ATOM 0 HD2 LYS A 52 7.502 -9.147 9.325 1.00 3.35 H new ATOM 0 HD3 LYS A 52 7.822 -10.158 7.930 1.00 3.35 H new ATOM 0 HE2 LYS A 52 10.261 -10.327 9.029 1.00 4.27 H new ATOM 0 HE3 LYS A 52 9.388 -9.908 10.490 1.00 4.27 H new ATOM 0 HZ1 LYS A 52 9.191 -12.178 10.450 1.00 5.20 H new ATOM 0 HZ2 LYS A 52 7.749 -11.729 9.673 1.00 5.20 H new ATOM 0 HZ3 LYS A 52 9.076 -12.266 8.758 1.00 5.20 H new ATOM 805 N LYS A 53 5.769 -5.232 7.475 1.00 0.59 N ATOM 806 CA LYS A 53 4.488 -5.007 8.109 1.00 0.67 C ATOM 807 C LYS A 53 3.798 -3.873 7.361 1.00 0.77 C ATOM 808 O LYS A 53 4.451 -3.102 6.658 1.00 1.17 O ATOM 809 CB LYS A 53 4.658 -4.685 9.603 1.00 0.98 C ATOM 810 CG LYS A 53 5.678 -3.561 9.843 1.00 1.90 C ATOM 811 CD LYS A 53 5.244 -2.623 10.973 1.00 2.89 C ATOM 812 CE LYS A 53 6.057 -1.329 10.906 1.00 4.05 C ATOM 813 NZ LYS A 53 7.354 -1.459 11.601 1.00 4.21 N ATOM 0 H LYS A 53 6.094 -4.439 6.922 1.00 0.59 H new ATOM 0 HA LYS A 53 3.875 -5.907 8.061 1.00 0.67 H new ATOM 0 HB2 LYS A 53 3.695 -4.394 10.022 1.00 0.98 H new ATOM 0 HB3 LYS A 53 4.978 -5.583 10.132 1.00 0.98 H new ATOM 0 HG2 LYS A 53 6.647 -3.997 10.086 1.00 1.90 H new ATOM 0 HG3 LYS A 53 5.808 -2.987 8.925 1.00 1.90 H new ATOM 0 HD2 LYS A 53 4.180 -2.401 10.887 1.00 2.89 H new ATOM 0 HD3 LYS A 53 5.391 -3.107 11.938 1.00 2.89 H new ATOM 0 HE2 LYS A 53 6.229 -1.061 9.863 1.00 4.05 H new ATOM 0 HE3 LYS A 53 5.485 -0.517 11.354 1.00 4.05 H new ATOM 0 HZ1 LYS A 53 7.861 -0.552 11.563 1.00 4.21 H new ATOM 0 HZ2 LYS A 53 7.191 -1.723 12.594 1.00 4.21 H new ATOM 0 HZ3 LYS A 53 7.925 -2.194 11.137 1.00 4.21 H new ATOM 827 N CYS A 54 2.484 -3.758 7.519 1.00 0.63 N ATOM 828 CA CYS A 54 1.756 -2.564 7.092 1.00 0.71 C ATOM 829 C CYS A 54 2.350 -1.367 7.871 1.00 0.91 C ATOM 830 O CYS A 54 2.848 -1.571 8.974 1.00 1.28 O ATOM 831 CB CYS A 54 0.290 -2.820 7.477 1.00 0.91 C ATOM 832 SG CYS A 54 -0.935 -1.667 6.787 1.00 1.04 S ATOM 0 H CYS A 54 1.898 -4.478 7.941 1.00 0.63 H new ATOM 0 HA CYS A 54 1.829 -2.351 6.026 1.00 0.71 H new ATOM 0 HB2 CYS A 54 0.025 -3.830 7.163 1.00 0.91 H new ATOM 0 HB3 CYS A 54 0.212 -2.793 8.564 1.00 0.91 H new ATOM 0 HG CYS A 54 -2.092 -1.881 7.340 1.00 1.04 H new ATOM 837 N PRO A 55 2.337 -0.127 7.356 1.00 0.99 N ATOM 838 CA PRO A 55 2.873 1.014 8.088 1.00 1.24 C ATOM 839 C PRO A 55 1.939 1.445 9.223 1.00 1.41 C ATOM 840 O PRO A 55 2.406 1.804 10.301 1.00 2.36 O ATOM 841 CB PRO A 55 3.052 2.121 7.044 1.00 1.43 C ATOM 842 CG PRO A 55 2.010 1.785 5.980 1.00 1.37 C ATOM 843 CD PRO A 55 1.954 0.257 6.010 1.00 1.14 C ATOM 0 HA PRO A 55 3.818 0.771 8.574 1.00 1.24 H new ATOM 0 HB2 PRO A 55 2.882 3.108 7.474 1.00 1.43 H new ATOM 0 HB3 PRO A 55 4.061 2.123 6.631 1.00 1.43 H new ATOM 0 HG2 PRO A 55 1.041 2.227 6.212 1.00 1.37 H new ATOM 0 HG3 PRO A 55 2.303 2.157 4.998 1.00 1.37 H new ATOM 0 HD2 PRO A 55 0.953 -0.102 5.771 1.00 1.14 H new ATOM 0 HD3 PRO A 55 2.632 -0.174 5.273 1.00 1.14 H new ATOM 851 N ILE A 56 0.629 1.461 8.967 1.00 1.29 N ATOM 852 CA ILE A 56 -0.384 1.832 9.952 1.00 1.39 C ATOM 853 C ILE A 56 -0.533 0.692 10.956 1.00 1.71 C ATOM 854 O ILE A 56 -0.527 0.900 12.168 1.00 2.96 O ATOM 855 CB ILE A 56 -1.725 2.088 9.233 1.00 1.42 C ATOM 856 CG1 ILE A 56 -1.637 3.312 8.305 1.00 2.29 C ATOM 857 CG2 ILE A 56 -2.878 2.295 10.231 1.00 2.18 C ATOM 858 CD1 ILE A 56 -2.635 3.189 7.150 1.00 3.55 C ATOM 0 H ILE A 56 0.239 1.213 8.058 1.00 1.29 H new ATOM 0 HA ILE A 56 -0.087 2.740 10.477 1.00 1.39 H new ATOM 0 HB ILE A 56 -1.931 1.198 8.638 1.00 1.42 H new ATOM 0 HG12 ILE A 56 -1.840 4.220 8.873 1.00 2.29 H new ATOM 0 HG13 ILE A 56 -0.625 3.403 7.910 1.00 2.29 H new ATOM 0 HG21 ILE A 56 -3.805 2.472 9.685 1.00 2.18 H new ATOM 0 HG22 ILE A 56 -2.987 1.405 10.851 1.00 2.18 H new ATOM 0 HG23 ILE A 56 -2.660 3.154 10.865 1.00 2.18 H new ATOM 0 HD11 ILE A 56 -2.556 4.065 6.506 1.00 3.55 H new ATOM 0 HD12 ILE A 56 -2.413 2.292 6.571 1.00 3.55 H new ATOM 0 HD13 ILE A 56 -3.647 3.122 7.549 1.00 3.55 H new ATOM 870 N CYS A 57 -0.768 -0.503 10.418 1.00 1.14 N ATOM 871 CA CYS A 57 -1.100 -1.701 11.168 1.00 1.22 C ATOM 872 C CYS A 57 0.238 -2.309 11.640 1.00 1.50 C ATOM 873 O CYS A 57 1.301 -1.762 11.363 1.00 3.26 O ATOM 874 CB CYS A 57 -1.915 -2.639 10.232 1.00 1.04 C ATOM 875 SG CYS A 57 -2.657 -1.769 8.784 1.00 1.28 S ATOM 0 H CYS A 57 -0.730 -0.664 9.411 1.00 1.14 H new ATOM 0 HA CYS A 57 -1.718 -1.515 12.046 1.00 1.22 H new ATOM 0 HB2 CYS A 57 -1.264 -3.436 9.873 1.00 1.04 H new ATOM 0 HB3 CYS A 57 -2.710 -3.113 10.808 1.00 1.04 H new ATOM 0 HG CYS A 57 -1.710 -1.353 7.996 1.00 1.28 H new ATOM 880 N ARG A 58 0.237 -3.466 12.316 1.00 1.03 N ATOM 881 CA ARG A 58 1.492 -4.202 12.546 1.00 0.90 C ATOM 882 C ARG A 58 1.352 -5.674 12.158 1.00 0.87 C ATOM 883 O ARG A 58 2.126 -6.520 12.593 1.00 1.35 O ATOM 884 CB ARG A 58 1.996 -4.029 13.988 1.00 1.25 C ATOM 885 CG ARG A 58 3.528 -4.184 14.026 1.00 1.65 C ATOM 886 CD ARG A 58 4.081 -4.605 15.395 1.00 2.45 C ATOM 887 NE ARG A 58 4.629 -3.471 16.160 1.00 2.34 N ATOM 888 CZ ARG A 58 3.931 -2.599 16.897 1.00 2.64 C ATOM 889 NH1 ARG A 58 4.564 -1.617 17.541 1.00 3.46 N ATOM 890 NH2 ARG A 58 2.606 -2.708 16.992 1.00 3.09 N ATOM 0 H ARG A 58 -0.596 -3.906 12.706 1.00 1.03 H new ATOM 0 HA ARG A 58 2.251 -3.769 11.895 1.00 0.90 H new ATOM 0 HB2 ARG A 58 1.711 -3.048 14.368 1.00 1.25 H new ATOM 0 HB3 ARG A 58 1.530 -4.770 14.638 1.00 1.25 H new ATOM 0 HG2 ARG A 58 3.826 -4.923 13.283 1.00 1.65 H new ATOM 0 HG3 ARG A 58 3.986 -3.238 13.736 1.00 1.65 H new ATOM 0 HD2 ARG A 58 3.287 -5.078 15.973 1.00 2.45 H new ATOM 0 HD3 ARG A 58 4.861 -5.353 15.253 1.00 2.45 H new ATOM 0 HE ARG A 58 5.640 -3.338 16.124 1.00 2.34 H new ATOM 0 HH11 ARG A 58 5.578 -1.532 17.471 1.00 3.46 H new ATOM 0 HH12 ARG A 58 4.034 -0.951 18.103 1.00 3.46 H new ATOM 0 HH21 ARG A 58 2.120 -3.459 16.502 1.00 3.09 H new ATOM 0 HH22 ARG A 58 2.078 -2.041 17.555 1.00 3.09 H new ATOM 904 N VAL A 59 0.365 -5.969 11.321 1.00 0.68 N ATOM 905 CA VAL A 59 0.240 -7.218 10.602 1.00 0.69 C ATOM 906 C VAL A 59 1.512 -7.460 9.795 1.00 0.53 C ATOM 907 O VAL A 59 1.980 -6.560 9.095 1.00 0.50 O ATOM 908 CB VAL A 59 -0.986 -7.099 9.688 1.00 0.94 C ATOM 909 CG1 VAL A 59 -2.255 -6.944 10.538 1.00 2.46 C ATOM 910 CG2 VAL A 59 -0.846 -5.914 8.723 1.00 2.85 C ATOM 0 H VAL A 59 -0.394 -5.318 11.121 1.00 0.68 H new ATOM 0 HA VAL A 59 0.110 -8.062 11.279 1.00 0.69 H new ATOM 0 HB VAL A 59 -1.059 -8.009 9.092 1.00 0.94 H new ATOM 0 HG11 VAL A 59 -3.123 -6.860 9.884 1.00 2.46 H new ATOM 0 HG12 VAL A 59 -2.370 -7.815 11.183 1.00 2.46 H new ATOM 0 HG13 VAL A 59 -2.175 -6.047 11.151 1.00 2.46 H new ATOM 0 HG21 VAL A 59 -1.730 -5.855 8.088 1.00 2.85 H new ATOM 0 HG22 VAL A 59 -0.747 -4.990 9.293 1.00 2.85 H new ATOM 0 HG23 VAL A 59 0.038 -6.054 8.101 1.00 2.85 H new ATOM 920 N ASP A 60 2.063 -8.667 9.893 1.00 0.57 N ATOM 921 CA ASP A 60 3.153 -9.097 9.037 1.00 0.53 C ATOM 922 C ASP A 60 2.585 -9.331 7.632 1.00 0.50 C ATOM 923 O ASP A 60 1.435 -9.749 7.493 1.00 0.55 O ATOM 924 CB ASP A 60 3.777 -10.369 9.630 1.00 0.69 C ATOM 925 CG ASP A 60 5.150 -10.670 9.032 1.00 0.86 C ATOM 926 OD1 ASP A 60 5.962 -11.320 9.731 1.00 2.20 O ATOM 927 OD2 ASP A 60 5.398 -10.214 7.896 1.00 1.74 O ATOM 0 H ASP A 60 1.763 -9.370 10.569 1.00 0.57 H new ATOM 0 HA ASP A 60 3.939 -8.345 8.971 1.00 0.53 H new ATOM 0 HB2 ASP A 60 3.870 -10.257 10.710 1.00 0.69 H new ATOM 0 HB3 ASP A 60 3.112 -11.214 9.453 1.00 0.69 H new ATOM 932 N ILE A 61 3.365 -9.037 6.594 1.00 0.45 N ATOM 933 CA ILE A 61 2.988 -9.226 5.201 1.00 0.44 C ATOM 934 C ILE A 61 3.897 -10.196 4.440 1.00 0.51 C ATOM 935 O ILE A 61 3.573 -10.573 3.317 1.00 0.55 O ATOM 936 CB ILE A 61 2.980 -7.877 4.492 1.00 0.40 C ATOM 937 CG1 ILE A 61 4.408 -7.318 4.410 1.00 0.48 C ATOM 938 CG2 ILE A 61 2.041 -6.882 5.186 1.00 0.35 C ATOM 939 CD1 ILE A 61 4.369 -5.973 3.720 1.00 0.51 C ATOM 0 H ILE A 61 4.302 -8.650 6.705 1.00 0.45 H new ATOM 0 HA ILE A 61 1.994 -9.674 5.207 1.00 0.44 H new ATOM 0 HB ILE A 61 2.602 -8.026 3.481 1.00 0.40 H new ATOM 0 HG12 ILE A 61 4.831 -7.217 5.409 1.00 0.48 H new ATOM 0 HG13 ILE A 61 5.051 -8.005 3.860 1.00 0.48 H new ATOM 0 HG21 ILE A 61 2.061 -5.931 4.653 1.00 0.35 H new ATOM 0 HG22 ILE A 61 1.026 -7.278 5.184 1.00 0.35 H new ATOM 0 HG23 ILE A 61 2.369 -6.729 6.214 1.00 0.35 H new ATOM 0 HD11 ILE A 61 5.379 -5.567 3.657 1.00 0.51 H new ATOM 0 HD12 ILE A 61 3.962 -6.091 2.716 1.00 0.51 H new ATOM 0 HD13 ILE A 61 3.739 -5.290 4.289 1.00 0.51 H new ATOM 951 N GLU A 62 5.050 -10.536 5.015 1.00 0.55 N ATOM 952 CA GLU A 62 6.043 -11.451 4.461 1.00 0.65 C ATOM 953 C GLU A 62 5.359 -12.718 3.950 1.00 0.66 C ATOM 954 O GLU A 62 4.665 -13.408 4.696 1.00 1.40 O ATOM 955 CB GLU A 62 7.060 -11.765 5.564 1.00 0.81 C ATOM 956 CG GLU A 62 8.505 -11.991 5.118 1.00 1.23 C ATOM 957 CD GLU A 62 9.388 -12.080 6.370 1.00 2.14 C ATOM 958 OE1 GLU A 62 10.062 -11.081 6.698 1.00 3.18 O ATOM 959 OE2 GLU A 62 9.292 -13.096 7.094 1.00 2.93 O ATOM 0 H GLU A 62 5.329 -10.163 5.922 1.00 0.55 H new ATOM 0 HA GLU A 62 6.558 -10.999 3.613 1.00 0.65 H new ATOM 0 HB2 GLU A 62 7.049 -10.944 6.281 1.00 0.81 H new ATOM 0 HB3 GLU A 62 6.724 -12.656 6.094 1.00 0.81 H new ATOM 0 HG2 GLU A 62 8.583 -12.907 4.533 1.00 1.23 H new ATOM 0 HG3 GLU A 62 8.837 -11.174 4.477 1.00 1.23 H new