USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 376 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 60 GLN : amide:sc= -0.95 K(o=-1.3,f=-4.1!) USER MOD Set 1.2: A 61 ASN :FLIP amide:sc= -0.345 F(o=-2.1,f=-1.3) USER MOD Set 2.1: A 18 CYS SG : rot 161:sc= 1.72 USER MOD Set 2.2: A 21 CYS SG : rot -28:sc= -1.87 USER MOD Set 2.3: A 39 CYS SG : rot 65:sc= 0.328 USER MOD Set 2.4: A 42 CYS SG : rot 119:sc= 0.621 USER MOD Set 3.1: A 33 CYS SG : rot 69:sc= -10.3! USER MOD Set 3.2: A 34 CYS SG : rot -117:sc= 1.23 USER MOD Set 3.3: A 36 ASN :FLIP amide:sc= -2.77! C(o=-17!,f=-14!) USER MOD Set 3.4: A 55 CYS SG : rot 143:sc= -0.12 USER MOD Set 3.5: A 57 THR OG1 : rot 170:sc= 0 USER MOD Set 3.6: A 58 CYS SG : rot -66:sc= -1.92 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -118:sc= -0.927 (180deg=-5.17!) USER MOD Single : A 26 THR OG1 : rot -81:sc= 0.157 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 79:sc= 0.386 USER MOD Single : A 50 SER OG : rot -98:sc= 0.543 USER MOD Single : A 53 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.094) USER MOD Single : A 54 THR OG1 : rot 135:sc= 0.549 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 64 SER OG : rot 40:sc=-0.00676 USER MOD Single : A 69 SER OG : rot 175:sc= -0.786 USER MOD ----------------------------------------------------------------- ATOM 179 N LEU A 16 1.535 -11.375 -5.344 1.00 0.00 N ATOM 180 CA LEU A 16 0.683 -11.252 -4.166 1.00 0.00 C ATOM 181 C LEU A 16 1.418 -10.550 -3.031 1.00 0.00 C ATOM 182 O LEU A 16 1.219 -10.866 -1.857 1.00 0.00 O ATOM 183 CB LEU A 16 0.212 -12.633 -3.708 1.00 0.00 C ATOM 184 CG LEU A 16 -0.790 -13.340 -4.621 1.00 0.00 C ATOM 185 CD1 LEU A 16 -0.835 -14.829 -4.314 1.00 0.00 C ATOM 186 CD2 LEU A 16 -2.172 -12.721 -4.475 1.00 0.00 C ATOM 0 HA LEU A 16 -0.184 -10.650 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.086 -13.274 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.237 -12.532 -2.720 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.464 -13.214 -5.653 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.554 -15.315 -4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.153 -15.263 -4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.136 -14.978 -3.277 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.873 -13.236 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.506 -12.816 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.129 -11.666 -4.747 1.00 0.00 H new ATOM 198 N LEU A 17 2.269 -9.593 -3.386 1.00 0.00 N ATOM 199 CA LEU A 17 3.035 -8.843 -2.396 1.00 0.00 C ATOM 200 C LEU A 17 3.114 -7.367 -2.775 1.00 0.00 C ATOM 201 O LEU A 17 2.947 -7.003 -3.939 1.00 0.00 O ATOM 202 CB LEU A 17 4.444 -9.424 -2.265 1.00 0.00 C ATOM 203 CG LEU A 17 4.528 -10.895 -1.854 1.00 0.00 C ATOM 204 CD1 LEU A 17 5.966 -11.385 -1.919 1.00 0.00 C ATOM 205 CD2 LEU A 17 3.956 -11.092 -0.458 1.00 0.00 C ATOM 0 H LEU A 17 2.446 -9.318 -4.352 1.00 0.00 H new ATOM 0 HA LEU A 17 2.524 -8.927 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.955 -9.305 -3.220 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.993 -8.831 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 17 3.934 -11.483 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.007 -12.433 -1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.340 -11.280 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.583 -10.793 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.024 -12.144 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.522 -10.493 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.912 -10.780 -0.445 1.00 0.00 H new ATOM 217 N CYS A 18 3.373 -6.522 -1.783 1.00 0.00 N ATOM 218 CA CYS A 18 3.477 -5.085 -2.010 1.00 0.00 C ATOM 219 C CYS A 18 4.829 -4.727 -2.619 1.00 0.00 C ATOM 220 O CYS A 18 5.776 -5.512 -2.559 1.00 0.00 O ATOM 221 CB CYS A 18 3.278 -4.324 -0.697 1.00 0.00 C ATOM 222 SG CYS A 18 4.690 -4.439 0.448 1.00 0.00 S ATOM 0 H CYS A 18 3.515 -6.807 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 18 2.695 -4.796 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.091 -3.274 -0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.387 -4.707 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 18 4.621 -3.478 1.320 1.00 0.00 H new ATOM 227 N LEU A 19 4.912 -3.537 -3.204 1.00 0.00 N ATOM 228 CA LEU A 19 6.148 -3.074 -3.824 1.00 0.00 C ATOM 229 C LEU A 19 6.906 -2.136 -2.892 1.00 0.00 C ATOM 230 O LEU A 19 7.593 -1.217 -3.342 1.00 0.00 O ATOM 231 CB LEU A 19 5.845 -2.364 -5.145 1.00 0.00 C ATOM 232 CG LEU A 19 4.890 -3.089 -6.093 1.00 0.00 C ATOM 233 CD1 LEU A 19 4.423 -2.156 -7.199 1.00 0.00 C ATOM 234 CD2 LEU A 19 5.558 -4.323 -6.682 1.00 0.00 C ATOM 0 H LEU A 19 4.138 -2.875 -3.262 1.00 0.00 H new ATOM 0 HA LEU A 19 6.774 -3.944 -4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.426 -1.383 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.786 -2.196 -5.668 1.00 0.00 H new ATOM 0 HG LEU A 19 4.018 -3.408 -5.523 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.744 -2.691 -7.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.905 -1.303 -6.761 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.285 -1.805 -7.767 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.864 -4.827 -7.354 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.448 -4.025 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.841 -5.002 -5.878 1.00 0.00 H new ATOM 246 N ILE A 20 6.780 -2.373 -1.591 1.00 0.00 N ATOM 247 CA ILE A 20 7.457 -1.551 -0.595 1.00 0.00 C ATOM 248 C ILE A 20 8.283 -2.409 0.357 1.00 0.00 C ATOM 249 O ILE A 20 9.513 -2.419 0.291 1.00 0.00 O ATOM 250 CB ILE A 20 6.452 -0.718 0.224 1.00 0.00 C ATOM 251 CG1 ILE A 20 5.882 0.417 -0.630 1.00 0.00 C ATOM 252 CG2 ILE A 20 7.119 -0.165 1.474 1.00 0.00 C ATOM 253 CD1 ILE A 20 4.725 1.141 0.022 1.00 0.00 C ATOM 0 H ILE A 20 6.215 -3.128 -1.201 1.00 0.00 H new ATOM 0 HA ILE A 20 8.118 -0.877 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 20 5.630 -1.364 0.530 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.675 1.134 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.553 0.011 -1.587 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.397 0.421 2.043 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.481 -0.989 2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.958 0.470 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.372 1.932 -0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.915 0.437 0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.054 1.577 0.965 1.00 0.00 H new ATOM 265 N CYS A 21 7.600 -3.129 1.241 1.00 0.00 N ATOM 266 CA CYS A 21 8.269 -3.992 2.205 1.00 0.00 C ATOM 267 C CYS A 21 8.178 -5.455 1.782 1.00 0.00 C ATOM 268 O CYS A 21 8.686 -6.345 2.466 1.00 0.00 O ATOM 269 CB CYS A 21 7.654 -3.812 3.594 1.00 0.00 C ATOM 270 SG CYS A 21 6.029 -4.611 3.797 1.00 0.00 S ATOM 0 H CYS A 21 6.582 -3.131 1.309 1.00 0.00 H new ATOM 0 HA CYS A 21 9.321 -3.708 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.341 -4.215 4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.551 -2.746 3.799 1.00 0.00 H new ATOM 0 HG CYS A 21 5.425 -4.665 2.647 1.00 0.00 H new ATOM 275 N LYS A 22 7.527 -5.698 0.649 1.00 0.00 N ATOM 276 CA LYS A 22 7.370 -7.052 0.132 1.00 0.00 C ATOM 277 C LYS A 22 6.765 -7.972 1.189 1.00 0.00 C ATOM 278 O LYS A 22 7.225 -9.097 1.383 1.00 0.00 O ATOM 279 CB LYS A 22 8.720 -7.604 -0.328 1.00 0.00 C ATOM 280 CG LYS A 22 9.402 -6.747 -1.380 1.00 0.00 C ATOM 281 CD LYS A 22 8.659 -6.793 -2.705 1.00 0.00 C ATOM 282 CE LYS A 22 9.070 -8.002 -3.532 1.00 0.00 C ATOM 283 NZ LYS A 22 10.345 -7.764 -4.264 1.00 0.00 N ATOM 0 H LYS A 22 7.100 -4.974 0.071 1.00 0.00 H new ATOM 0 HA LYS A 22 6.692 -7.012 -0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.378 -7.696 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.575 -8.608 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.459 -5.716 -1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.426 -7.092 -1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.585 -6.825 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.859 -5.881 -3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.182 -8.868 -2.879 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.281 -8.240 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.592 -8.610 -4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.231 -6.953 -4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.104 -7.562 -3.582 1.00 0.00 H new ATOM 297 N ASP A 23 5.733 -7.486 1.869 1.00 0.00 N ATOM 298 CA ASP A 23 5.064 -8.265 2.903 1.00 0.00 C ATOM 299 C ASP A 23 3.573 -8.395 2.609 1.00 0.00 C ATOM 300 O ASP A 23 2.942 -7.454 2.123 1.00 0.00 O ATOM 301 CB ASP A 23 5.271 -7.617 4.274 1.00 0.00 C ATOM 302 CG ASP A 23 4.996 -8.576 5.416 1.00 0.00 C ATOM 303 OD1 ASP A 23 5.207 -9.793 5.232 1.00 0.00 O ATOM 304 OD2 ASP A 23 4.569 -8.109 6.493 1.00 0.00 O ATOM 0 H ASP A 23 5.342 -6.556 1.722 1.00 0.00 H new ATOM 0 HA ASP A 23 5.502 -9.263 2.910 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.295 -7.252 4.349 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.616 -6.750 4.366 1.00 0.00 H new ATOM 309 N ILE A 24 3.016 -9.564 2.905 1.00 0.00 N ATOM 310 CA ILE A 24 1.599 -9.816 2.671 1.00 0.00 C ATOM 311 C ILE A 24 0.756 -8.601 3.044 1.00 0.00 C ATOM 312 O ILE A 24 0.916 -8.029 4.122 1.00 0.00 O ATOM 313 CB ILE A 24 1.104 -11.035 3.472 1.00 0.00 C ATOM 314 CG1 ILE A 24 1.877 -12.290 3.062 1.00 0.00 C ATOM 315 CG2 ILE A 24 -0.389 -11.234 3.265 1.00 0.00 C ATOM 316 CD1 ILE A 24 1.776 -13.417 4.066 1.00 0.00 C ATOM 0 H ILE A 24 3.524 -10.352 3.307 1.00 0.00 H new ATOM 0 HA ILE A 24 1.487 -10.021 1.606 1.00 0.00 H new ATOM 0 HB ILE A 24 1.282 -10.852 4.532 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.504 -12.638 2.099 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.927 -12.031 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.724 -12.099 3.837 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.925 -10.347 3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.591 -11.399 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.348 -14.274 3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.176 -13.087 5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.731 -13.703 4.188 1.00 0.00 H new ATOM 328 N MET A 25 -0.142 -8.213 2.145 1.00 0.00 N ATOM 329 CA MET A 25 -1.013 -7.066 2.380 1.00 0.00 C ATOM 330 C MET A 25 -2.333 -7.507 3.006 1.00 0.00 C ATOM 331 O MET A 25 -3.246 -7.949 2.307 1.00 0.00 O ATOM 332 CB MET A 25 -1.279 -6.323 1.071 1.00 0.00 C ATOM 333 CG MET A 25 -0.012 -5.933 0.325 1.00 0.00 C ATOM 334 SD MET A 25 0.683 -7.298 -0.626 1.00 0.00 S ATOM 335 CE MET A 25 -0.491 -7.403 -1.974 1.00 0.00 C ATOM 0 H MET A 25 -0.286 -8.675 1.247 1.00 0.00 H new ATOM 0 HA MET A 25 -0.508 -6.393 3.073 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.893 -6.951 0.425 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.857 -5.424 1.284 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.231 -5.103 -0.346 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.731 -5.578 1.039 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.977 -8.378 -1.958 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.242 -6.621 -1.864 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.031 -7.274 -2.922 1.00 0.00 H new ATOM 345 N THR A 26 -2.428 -7.383 4.326 1.00 0.00 N ATOM 346 CA THR A 26 -3.635 -7.770 5.045 1.00 0.00 C ATOM 347 C THR A 26 -4.885 -7.268 4.331 1.00 0.00 C ATOM 348 O THR A 26 -5.889 -7.976 4.242 1.00 0.00 O ATOM 349 CB THR A 26 -3.629 -7.226 6.486 1.00 0.00 C ATOM 350 OG1 THR A 26 -4.822 -7.631 7.167 1.00 0.00 O ATOM 351 CG2 THR A 26 -3.525 -5.709 6.493 1.00 0.00 C ATOM 0 H THR A 26 -1.683 -7.017 4.919 1.00 0.00 H new ATOM 0 HA THR A 26 -3.649 -8.859 5.075 1.00 0.00 H new ATOM 0 HB THR A 26 -2.760 -7.635 7.001 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.558 -7.032 6.922 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.523 -5.349 7.522 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.601 -5.405 6.000 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.376 -5.283 5.962 1.00 0.00 H new ATOM 359 N ASP A 27 -4.817 -6.043 3.821 1.00 0.00 N ATOM 360 CA ASP A 27 -5.944 -5.446 3.112 1.00 0.00 C ATOM 361 C ASP A 27 -5.496 -4.858 1.777 1.00 0.00 C ATOM 362 O ASP A 27 -5.363 -3.642 1.638 1.00 0.00 O ATOM 363 CB ASP A 27 -6.596 -4.361 3.969 1.00 0.00 C ATOM 364 CG ASP A 27 -7.467 -4.937 5.068 1.00 0.00 C ATOM 365 OD1 ASP A 27 -6.935 -5.674 5.923 1.00 0.00 O ATOM 366 OD2 ASP A 27 -8.683 -4.649 5.073 1.00 0.00 O ATOM 0 H ASP A 27 -3.994 -5.444 3.885 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.675 -6.230 2.916 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.820 -3.738 4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.199 -3.713 3.333 1.00 0.00 H new ATOM 371 N ALA A 28 -5.262 -5.727 0.801 1.00 0.00 N ATOM 372 CA ALA A 28 -4.830 -5.294 -0.521 1.00 0.00 C ATOM 373 C ALA A 28 -5.642 -4.095 -0.999 1.00 0.00 C ATOM 374 O ALA A 28 -6.793 -4.237 -1.413 1.00 0.00 O ATOM 375 CB ALA A 28 -4.942 -6.440 -1.516 1.00 0.00 C ATOM 0 H ALA A 28 -5.365 -6.737 0.901 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.786 -4.989 -0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.616 -6.101 -2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.312 -7.268 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.978 -6.773 -1.572 1.00 0.00 H new ATOM 381 N VAL A 29 -5.037 -2.914 -0.938 1.00 0.00 N ATOM 382 CA VAL A 29 -5.704 -1.690 -1.365 1.00 0.00 C ATOM 383 C VAL A 29 -5.152 -1.199 -2.698 1.00 0.00 C ATOM 384 O VAL A 29 -3.951 -0.959 -2.836 1.00 0.00 O ATOM 385 CB VAL A 29 -5.550 -0.572 -0.316 1.00 0.00 C ATOM 386 CG1 VAL A 29 -6.337 -0.910 0.942 1.00 0.00 C ATOM 387 CG2 VAL A 29 -4.082 -0.344 0.008 1.00 0.00 C ATOM 0 H VAL A 29 -4.085 -2.778 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.761 -1.929 -1.479 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.953 0.351 -0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.217 -0.110 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.393 -1.019 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.966 -1.844 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.992 0.449 0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.650 -1.263 0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.550 -0.054 -0.898 1.00 0.00 H new ATOM 397 N VAL A 30 -6.035 -1.049 -3.680 1.00 0.00 N ATOM 398 CA VAL A 30 -5.637 -0.585 -5.003 1.00 0.00 C ATOM 399 C VAL A 30 -5.825 0.922 -5.136 1.00 0.00 C ATOM 400 O VAL A 30 -6.949 1.424 -5.096 1.00 0.00 O ATOM 401 CB VAL A 30 -6.441 -1.291 -6.111 1.00 0.00 C ATOM 402 CG1 VAL A 30 -6.061 -0.743 -7.478 1.00 0.00 C ATOM 403 CG2 VAL A 30 -6.222 -2.796 -6.051 1.00 0.00 C ATOM 0 H VAL A 30 -7.032 -1.242 -3.584 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.581 -0.829 -5.119 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.501 -1.094 -5.949 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.639 -1.254 -8.248 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.273 0.326 -7.513 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.998 -0.908 -7.653 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.797 -3.279 -6.841 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.163 -3.015 -6.187 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.549 -3.173 -5.082 1.00 0.00 H new ATOM 413 N ILE A 31 -4.717 1.639 -5.296 1.00 0.00 N ATOM 414 CA ILE A 31 -4.760 3.089 -5.436 1.00 0.00 C ATOM 415 C ILE A 31 -5.361 3.494 -6.778 1.00 0.00 C ATOM 416 O ILE A 31 -5.053 2.919 -7.822 1.00 0.00 O ATOM 417 CB ILE A 31 -3.356 3.708 -5.307 1.00 0.00 C ATOM 418 CG1 ILE A 31 -3.454 5.145 -4.787 1.00 0.00 C ATOM 419 CG2 ILE A 31 -2.636 3.673 -6.647 1.00 0.00 C ATOM 420 CD1 ILE A 31 -2.118 5.741 -4.404 1.00 0.00 C ATOM 0 H ILE A 31 -3.779 1.239 -5.332 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.390 3.466 -4.630 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.781 3.120 -4.592 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.915 5.769 -5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.114 5.165 -3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.645 4.114 -6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.539 2.640 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.207 4.240 -7.382 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.264 6.760 -4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.664 5.140 -3.616 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.462 5.754 -5.275 1.00 0.00 H new ATOM 432 N PRO A 32 -6.237 4.509 -6.752 1.00 0.00 N ATOM 433 CA PRO A 32 -6.897 5.015 -7.959 1.00 0.00 C ATOM 434 C PRO A 32 -5.932 5.744 -8.886 1.00 0.00 C ATOM 435 O PRO A 32 -5.889 5.479 -10.087 1.00 0.00 O ATOM 436 CB PRO A 32 -7.945 5.986 -7.408 1.00 0.00 C ATOM 437 CG PRO A 32 -7.404 6.421 -6.090 1.00 0.00 C ATOM 438 CD PRO A 32 -6.650 5.241 -5.543 1.00 0.00 C ATOM 0 HA PRO A 32 -7.316 4.210 -8.562 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -8.088 6.835 -8.077 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.915 5.501 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.749 7.285 -6.203 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -8.208 6.717 -5.416 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.791 5.553 -4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -7.278 4.628 -4.897 1.00 0.00 H new ATOM 446 N CYS A 33 -5.156 6.664 -8.321 1.00 0.00 N ATOM 447 CA CYS A 33 -4.190 7.431 -9.097 1.00 0.00 C ATOM 448 C CYS A 33 -3.639 6.602 -10.253 1.00 0.00 C ATOM 449 O CYS A 33 -3.683 7.024 -11.410 1.00 0.00 O ATOM 450 CB CYS A 33 -3.042 7.901 -8.200 1.00 0.00 C ATOM 451 SG CYS A 33 -2.216 6.559 -7.287 1.00 0.00 S ATOM 0 H CYS A 33 -5.178 6.896 -7.328 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.701 8.301 -9.509 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.303 8.417 -8.813 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.427 8.629 -7.486 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.556 5.810 -8.120 1.00 0.00 H new ATOM 456 N CYS A 34 -3.121 5.421 -9.934 1.00 0.00 N ATOM 457 CA CYS A 34 -2.562 4.533 -10.945 1.00 0.00 C ATOM 458 C CYS A 34 -3.034 3.098 -10.728 1.00 0.00 C ATOM 459 O CYS A 34 -3.602 2.478 -11.627 1.00 0.00 O ATOM 460 CB CYS A 34 -1.033 4.589 -10.913 1.00 0.00 C ATOM 461 SG CYS A 34 -0.313 4.320 -9.263 1.00 0.00 S ATOM 0 H CYS A 34 -3.077 5.057 -8.982 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.911 4.868 -11.922 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.638 3.837 -11.597 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.708 5.561 -11.285 1.00 0.00 H new ATOM 0 HG CYS A 34 0.318 5.392 -8.885 1.00 0.00 H new ATOM 466 N GLY A 35 -2.793 2.576 -9.530 1.00 0.00 N ATOM 467 CA GLY A 35 -3.200 1.218 -9.216 1.00 0.00 C ATOM 468 C GLY A 35 -2.030 0.339 -8.822 1.00 0.00 C ATOM 469 O GLY A 35 -1.215 -0.036 -9.664 1.00 0.00 O ATOM 0 H GLY A 35 -2.323 3.069 -8.771 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.925 1.238 -8.403 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.702 0.783 -10.080 1.00 0.00 H new ATOM 473 N ASN A 36 -1.945 0.010 -7.537 1.00 0.00 N ATOM 474 CA ASN A 36 -0.864 -0.830 -7.032 1.00 0.00 C ATOM 475 C ASN A 36 -1.250 -1.473 -5.704 1.00 0.00 C ATOM 476 O ASN A 36 -2.189 -1.034 -5.039 1.00 0.00 O ATOM 477 CB ASN A 36 0.412 -0.004 -6.859 1.00 0.00 C ATOM 478 CG ASN A 36 1.207 0.109 -8.146 1.00 0.00 C ATOM 479 OD1 ASN A 36 1.520 1.337 -8.542 1.00 0.00 O flip ATOM 480 ND2 ASN A 36 1.535 -0.897 -8.776 1.00 0.00 N flip ATOM 0 H ASN A 36 -2.611 0.312 -6.826 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.682 -1.621 -7.759 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.150 0.994 -6.508 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.035 -0.460 -6.089 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.272 -1.821 -8.434 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.069 -0.806 -9.640 1.00 0.00 H new ATOM 487 N SER A 37 -0.521 -2.517 -5.324 1.00 0.00 N ATOM 488 CA SER A 37 -0.788 -3.224 -4.078 1.00 0.00 C ATOM 489 C SER A 37 0.168 -2.769 -2.979 1.00 0.00 C ATOM 490 O SER A 37 1.387 -2.836 -3.135 1.00 0.00 O ATOM 491 CB SER A 37 -0.661 -4.735 -4.286 1.00 0.00 C ATOM 492 OG SER A 37 -1.876 -5.289 -4.760 1.00 0.00 O ATOM 0 H SER A 37 0.260 -2.892 -5.862 1.00 0.00 H new ATOM 0 HA SER A 37 -1.807 -2.991 -3.769 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.138 -4.941 -4.998 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.382 -5.212 -3.347 1.00 0.00 H new ATOM 0 HG SER A 37 -1.768 -6.255 -4.886 1.00 0.00 H new ATOM 498 N TYR A 38 -0.396 -2.306 -1.869 1.00 0.00 N ATOM 499 CA TYR A 38 0.405 -1.836 -0.745 1.00 0.00 C ATOM 500 C TYR A 38 -0.275 -2.162 0.582 1.00 0.00 C ATOM 501 O TYR A 38 -1.483 -1.976 0.737 1.00 0.00 O ATOM 502 CB TYR A 38 0.640 -0.329 -0.853 1.00 0.00 C ATOM 503 CG TYR A 38 1.394 0.078 -2.099 1.00 0.00 C ATOM 504 CD1 TYR A 38 2.706 -0.332 -2.306 1.00 0.00 C ATOM 505 CD2 TYR A 38 0.795 0.872 -3.069 1.00 0.00 C ATOM 506 CE1 TYR A 38 3.398 0.039 -3.443 1.00 0.00 C ATOM 507 CE2 TYR A 38 1.479 1.246 -4.209 1.00 0.00 C ATOM 508 CZ TYR A 38 2.781 0.827 -4.391 1.00 0.00 C ATOM 509 OH TYR A 38 3.467 1.197 -5.525 1.00 0.00 O ATOM 0 H TYR A 38 -1.404 -2.246 -1.724 1.00 0.00 H new ATOM 0 HA TYR A 38 1.366 -2.350 -0.777 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.322 0.182 -0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.194 0.008 0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.192 -0.951 -1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.224 1.203 -2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.417 -0.287 -3.588 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.998 1.863 -4.954 1.00 0.00 H new ATOM 0 HH TYR A 38 2.889 1.750 -6.091 1.00 0.00 H new ATOM 519 N CYS A 39 0.508 -2.650 1.537 1.00 0.00 N ATOM 520 CA CYS A 39 -0.015 -3.002 2.851 1.00 0.00 C ATOM 521 C CYS A 39 -0.792 -1.837 3.458 1.00 0.00 C ATOM 522 O CYS A 39 -0.341 -0.692 3.423 1.00 0.00 O ATOM 523 CB CYS A 39 1.126 -3.410 3.785 1.00 0.00 C ATOM 524 SG CYS A 39 2.280 -4.621 3.065 1.00 0.00 S ATOM 0 H CYS A 39 1.509 -2.811 1.425 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.695 -3.845 2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.684 -2.518 4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.702 -3.827 4.698 1.00 0.00 H new ATOM 0 HG CYS A 39 2.901 -4.083 2.057 1.00 0.00 H new ATOM 529 N ASP A 40 -1.960 -2.138 4.014 1.00 0.00 N ATOM 530 CA ASP A 40 -2.800 -1.116 4.629 1.00 0.00 C ATOM 531 C ASP A 40 -1.952 -0.104 5.393 1.00 0.00 C ATOM 532 O ASP A 40 -2.325 1.061 5.522 1.00 0.00 O ATOM 533 CB ASP A 40 -3.818 -1.761 5.571 1.00 0.00 C ATOM 534 CG ASP A 40 -4.234 -0.835 6.696 1.00 0.00 C ATOM 535 OD1 ASP A 40 -3.529 -0.797 7.726 1.00 0.00 O ATOM 536 OD2 ASP A 40 -5.267 -0.147 6.547 1.00 0.00 O ATOM 0 H ASP A 40 -2.347 -3.081 4.052 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.332 -0.592 3.835 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.700 -2.055 5.002 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.392 -2.672 5.993 1.00 0.00 H new ATOM 541 N GLU A 41 -0.809 -0.558 5.899 1.00 0.00 N ATOM 542 CA GLU A 41 0.091 0.308 6.652 1.00 0.00 C ATOM 543 C GLU A 41 1.151 0.917 5.740 1.00 0.00 C ATOM 544 O GLU A 41 1.558 2.065 5.921 1.00 0.00 O ATOM 545 CB GLU A 41 0.763 -0.475 7.781 1.00 0.00 C ATOM 546 CG GLU A 41 1.412 -1.770 7.321 1.00 0.00 C ATOM 547 CD GLU A 41 0.479 -2.962 7.429 1.00 0.00 C ATOM 548 OE1 GLU A 41 -0.349 -3.151 6.513 1.00 0.00 O ATOM 549 OE2 GLU A 41 0.577 -3.703 8.429 1.00 0.00 O ATOM 0 H GLU A 41 -0.485 -1.520 5.801 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.501 1.116 7.082 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.520 0.155 8.248 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.021 -0.702 8.546 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.738 -1.661 6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.304 -1.957 7.918 1.00 0.00 H new ATOM 556 N CYS A 42 1.595 0.139 4.757 1.00 0.00 N ATOM 557 CA CYS A 42 2.608 0.599 3.815 1.00 0.00 C ATOM 558 C CYS A 42 2.174 1.896 3.140 1.00 0.00 C ATOM 559 O CYS A 42 2.885 2.901 3.186 1.00 0.00 O ATOM 560 CB CYS A 42 2.877 -0.475 2.758 1.00 0.00 C ATOM 561 SG CYS A 42 4.257 -1.592 3.168 1.00 0.00 S ATOM 0 H CYS A 42 1.268 -0.813 4.593 1.00 0.00 H new ATOM 0 HA CYS A 42 3.526 0.789 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.973 -1.068 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.088 0.012 1.806 1.00 0.00 H new ATOM 0 HG CYS A 42 3.817 -2.812 3.252 1.00 0.00 H new ATOM 566 N ILE A 43 1.003 1.867 2.512 1.00 0.00 N ATOM 567 CA ILE A 43 0.473 3.040 1.828 1.00 0.00 C ATOM 568 C ILE A 43 0.052 4.114 2.825 1.00 0.00 C ATOM 569 O ILE A 43 0.315 5.299 2.623 1.00 0.00 O ATOM 570 CB ILE A 43 -0.732 2.678 0.941 1.00 0.00 C ATOM 571 CG1 ILE A 43 -1.167 3.890 0.115 1.00 0.00 C ATOM 572 CG2 ILE A 43 -1.884 2.170 1.794 1.00 0.00 C ATOM 573 CD1 ILE A 43 -0.240 4.200 -1.040 1.00 0.00 C ATOM 0 H ILE A 43 0.403 1.043 2.463 1.00 0.00 H new ATOM 0 HA ILE A 43 1.274 3.427 1.198 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.435 1.883 0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.170 3.714 -0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.226 4.762 0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.728 1.918 1.152 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.567 1.283 2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.183 2.945 2.500 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.611 5.071 -1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.760 4.408 -0.658 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.200 3.344 -1.714 1.00 0.00 H new ATOM 585 N ARG A 44 -0.601 3.691 3.902 1.00 0.00 N ATOM 586 CA ARG A 44 -1.059 4.616 4.932 1.00 0.00 C ATOM 587 C ARG A 44 0.092 5.481 5.435 1.00 0.00 C ATOM 588 O ARG A 44 -0.004 6.709 5.463 1.00 0.00 O ATOM 589 CB ARG A 44 -1.681 3.847 6.098 1.00 0.00 C ATOM 590 CG ARG A 44 -2.214 4.744 7.203 1.00 0.00 C ATOM 591 CD ARG A 44 -2.472 3.961 8.481 1.00 0.00 C ATOM 592 NE ARG A 44 -3.381 4.665 9.380 1.00 0.00 N ATOM 593 CZ ARG A 44 -3.228 4.703 10.700 1.00 0.00 C ATOM 594 NH1 ARG A 44 -2.204 4.082 11.270 1.00 0.00 N ATOM 595 NH2 ARG A 44 -4.099 5.365 11.451 1.00 0.00 N ATOM 0 H ARG A 44 -0.825 2.713 4.084 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.814 5.267 4.491 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.494 3.227 5.721 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.934 3.173 6.517 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.499 5.542 7.402 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.138 5.219 6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.892 2.987 8.231 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.526 3.779 8.992 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.178 5.155 8.973 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.532 3.574 10.695 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.089 4.113 12.283 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.887 5.845 11.016 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.981 5.394 12.464 1.00 0.00 H new ATOM 609 N THR A 45 1.183 4.833 5.834 1.00 0.00 N ATOM 610 CA THR A 45 2.352 5.542 6.338 1.00 0.00 C ATOM 611 C THR A 45 3.090 6.257 5.212 1.00 0.00 C ATOM 612 O THR A 45 3.446 7.429 5.336 1.00 0.00 O ATOM 613 CB THR A 45 3.327 4.584 7.048 1.00 0.00 C ATOM 614 OG1 THR A 45 2.630 3.821 8.039 1.00 0.00 O ATOM 615 CG2 THR A 45 4.464 5.355 7.700 1.00 0.00 C ATOM 0 H THR A 45 1.280 3.818 5.817 1.00 0.00 H new ATOM 0 HA THR A 45 1.990 6.278 7.056 1.00 0.00 H new ATOM 0 HB THR A 45 3.748 3.910 6.302 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.146 3.087 7.606 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.140 4.658 8.195 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.011 5.911 6.938 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.058 6.050 8.435 1.00 0.00 H new ATOM 623 N ALA A 46 3.314 5.545 4.112 1.00 0.00 N ATOM 624 CA ALA A 46 4.008 6.113 2.963 1.00 0.00 C ATOM 625 C ALA A 46 3.654 7.586 2.781 1.00 0.00 C ATOM 626 O ALA A 46 4.535 8.443 2.724 1.00 0.00 O ATOM 627 CB ALA A 46 3.671 5.329 1.703 1.00 0.00 C ATOM 0 H ALA A 46 3.025 4.574 3.993 1.00 0.00 H new ATOM 0 HA ALA A 46 5.080 6.043 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.196 5.764 0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.979 4.291 1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.596 5.370 1.526 1.00 0.00 H new ATOM 633 N LEU A 47 2.360 7.872 2.692 1.00 0.00 N ATOM 634 CA LEU A 47 1.889 9.242 2.516 1.00 0.00 C ATOM 635 C LEU A 47 2.342 10.125 3.673 1.00 0.00 C ATOM 636 O LEU A 47 2.717 11.281 3.476 1.00 0.00 O ATOM 637 CB LEU A 47 0.364 9.267 2.405 1.00 0.00 C ATOM 638 CG LEU A 47 -0.237 8.496 1.230 1.00 0.00 C ATOM 639 CD1 LEU A 47 -1.681 8.117 1.522 1.00 0.00 C ATOM 640 CD2 LEU A 47 -0.148 9.317 -0.048 1.00 0.00 C ATOM 0 H LEU A 47 1.618 7.174 2.739 1.00 0.00 H new ATOM 0 HA LEU A 47 2.320 9.634 1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.054 8.866 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.042 10.306 2.334 1.00 0.00 H new ATOM 0 HG LEU A 47 0.337 7.580 1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.092 7.569 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.720 7.490 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.268 9.020 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.581 8.752 -0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.696 10.250 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.897 9.537 -0.267 1.00 0.00 H new ATOM 652 N LEU A 48 2.307 9.573 4.881 1.00 0.00 N ATOM 653 CA LEU A 48 2.717 10.311 6.072 1.00 0.00 C ATOM 654 C LEU A 48 4.229 10.502 6.100 1.00 0.00 C ATOM 655 O LEU A 48 4.724 11.625 6.013 1.00 0.00 O ATOM 656 CB LEU A 48 2.259 9.575 7.333 1.00 0.00 C ATOM 657 CG LEU A 48 0.780 9.192 7.388 1.00 0.00 C ATOM 658 CD1 LEU A 48 0.494 8.348 8.621 1.00 0.00 C ATOM 659 CD2 LEU A 48 -0.094 10.439 7.378 1.00 0.00 C ATOM 0 H LEU A 48 1.999 8.618 5.062 1.00 0.00 H new ATOM 0 HA LEU A 48 2.247 11.294 6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.853 8.667 7.435 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.484 10.201 8.196 1.00 0.00 H new ATOM 0 HG LEU A 48 0.543 8.600 6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.563 8.084 8.644 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.094 7.439 8.587 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.746 8.915 9.517 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.144 10.148 7.418 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.144 11.057 8.244 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.091 11.006 6.466 1.00 0.00 H new ATOM 671 N GLU A 49 4.959 9.396 6.220 1.00 0.00 N ATOM 672 CA GLU A 49 6.415 9.444 6.259 1.00 0.00 C ATOM 673 C GLU A 49 6.965 10.251 5.086 1.00 0.00 C ATOM 674 O GLU A 49 8.046 10.833 5.171 1.00 0.00 O ATOM 675 CB GLU A 49 6.995 8.028 6.234 1.00 0.00 C ATOM 676 CG GLU A 49 6.592 7.227 5.007 1.00 0.00 C ATOM 677 CD GLU A 49 7.472 6.012 4.789 1.00 0.00 C ATOM 678 OE1 GLU A 49 7.372 5.057 5.587 1.00 0.00 O ATOM 679 OE2 GLU A 49 8.262 6.016 3.821 1.00 0.00 O ATOM 0 H GLU A 49 4.565 8.458 6.292 1.00 0.00 H new ATOM 0 HA GLU A 49 6.712 9.935 7.186 1.00 0.00 H new ATOM 0 HB2 GLU A 49 8.082 8.089 6.277 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.670 7.496 7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.556 6.906 5.111 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.640 7.868 4.127 1.00 0.00 H new ATOM 686 N SER A 50 6.212 10.279 3.991 1.00 0.00 N ATOM 687 CA SER A 50 6.625 11.011 2.799 1.00 0.00 C ATOM 688 C SER A 50 6.338 12.502 2.949 1.00 0.00 C ATOM 689 O SER A 50 5.243 12.969 2.634 1.00 0.00 O ATOM 690 CB SER A 50 5.905 10.463 1.565 1.00 0.00 C ATOM 691 OG SER A 50 6.110 11.302 0.441 1.00 0.00 O ATOM 0 H SER A 50 5.314 9.804 3.904 1.00 0.00 H new ATOM 0 HA SER A 50 7.700 10.877 2.674 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.268 9.459 1.344 1.00 0.00 H new ATOM 0 HB3 SER A 50 4.838 10.379 1.770 1.00 0.00 H new ATOM 0 HG SER A 50 5.338 11.895 0.330 1.00 0.00 H new ATOM 697 N ASP A 51 7.329 13.242 3.432 1.00 0.00 N ATOM 698 CA ASP A 51 7.185 14.681 3.625 1.00 0.00 C ATOM 699 C ASP A 51 6.319 15.291 2.527 1.00 0.00 C ATOM 700 O ASP A 51 5.484 16.155 2.793 1.00 0.00 O ATOM 701 CB ASP A 51 8.559 15.354 3.641 1.00 0.00 C ATOM 702 CG ASP A 51 9.575 14.575 4.451 1.00 0.00 C ATOM 703 OD1 ASP A 51 9.160 13.793 5.332 1.00 0.00 O ATOM 704 OD2 ASP A 51 10.789 14.748 4.206 1.00 0.00 O ATOM 0 H ASP A 51 8.241 12.870 3.697 1.00 0.00 H new ATOM 0 HA ASP A 51 6.696 14.848 4.585 1.00 0.00 H new ATOM 0 HB2 ASP A 51 8.920 15.462 2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 51 8.464 16.359 4.053 1.00 0.00 H new ATOM 709 N GLU A 52 6.524 14.837 1.296 1.00 0.00 N ATOM 710 CA GLU A 52 5.763 15.340 0.159 1.00 0.00 C ATOM 711 C GLU A 52 4.833 14.265 -0.392 1.00 0.00 C ATOM 712 O GLU A 52 5.281 13.289 -0.994 1.00 0.00 O ATOM 713 CB GLU A 52 6.708 15.826 -0.942 1.00 0.00 C ATOM 714 CG GLU A 52 7.683 14.763 -1.419 1.00 0.00 C ATOM 715 CD GLU A 52 7.145 13.959 -2.587 1.00 0.00 C ATOM 716 OE1 GLU A 52 6.749 14.574 -3.599 1.00 0.00 O ATOM 717 OE2 GLU A 52 7.122 12.715 -2.490 1.00 0.00 O ATOM 0 H GLU A 52 7.211 14.121 1.060 1.00 0.00 H new ATOM 0 HA GLU A 52 5.157 16.178 0.503 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.117 16.172 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.270 16.684 -0.574 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.619 15.239 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.912 14.089 -0.594 1.00 0.00 H new ATOM 724 N HIS A 53 3.532 14.449 -0.182 1.00 0.00 N ATOM 725 CA HIS A 53 2.537 13.495 -0.657 1.00 0.00 C ATOM 726 C HIS A 53 2.689 13.253 -2.156 1.00 0.00 C ATOM 727 O HIS A 53 2.314 14.094 -2.973 1.00 0.00 O ATOM 728 CB HIS A 53 1.128 14.000 -0.350 1.00 0.00 C ATOM 729 CG HIS A 53 0.916 14.349 1.091 1.00 0.00 C ATOM 730 ND1 HIS A 53 0.874 15.647 1.553 1.00 0.00 N ATOM 731 CD2 HIS A 53 0.732 13.559 2.175 1.00 0.00 C ATOM 732 CE1 HIS A 53 0.675 15.640 2.859 1.00 0.00 C ATOM 733 NE2 HIS A 53 0.585 14.385 3.261 1.00 0.00 N ATOM 0 H HIS A 53 3.143 15.251 0.314 1.00 0.00 H new ATOM 0 HA HIS A 53 2.697 12.551 -0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.925 14.879 -0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 53 0.406 13.236 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.706 12.479 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.599 16.513 3.491 1.00 0.00 H new ATOM 0 HE2 HIS A 53 0.431 14.080 4.222 1.00 0.00 H new ATOM 741 N THR A 54 3.243 12.097 -2.511 1.00 0.00 N ATOM 742 CA THR A 54 3.447 11.746 -3.910 1.00 0.00 C ATOM 743 C THR A 54 3.651 10.244 -4.075 1.00 0.00 C ATOM 744 O THR A 54 4.633 9.683 -3.588 1.00 0.00 O ATOM 745 CB THR A 54 4.660 12.485 -4.505 1.00 0.00 C ATOM 746 OG1 THR A 54 4.455 13.901 -4.432 1.00 0.00 O ATOM 747 CG2 THR A 54 4.888 12.075 -5.952 1.00 0.00 C ATOM 0 H THR A 54 3.558 11.389 -1.848 1.00 0.00 H new ATOM 0 HA THR A 54 2.548 12.050 -4.446 1.00 0.00 H new ATOM 0 HB THR A 54 5.542 12.215 -3.924 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.269 14.333 -4.098 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.750 12.610 -6.350 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.073 11.002 -6.001 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.005 12.319 -6.543 1.00 0.00 H new ATOM 755 N CYS A 55 2.718 9.597 -4.764 1.00 0.00 N ATOM 756 CA CYS A 55 2.795 8.159 -4.995 1.00 0.00 C ATOM 757 C CYS A 55 4.241 7.716 -5.189 1.00 0.00 C ATOM 758 O CYS A 55 4.972 8.246 -6.026 1.00 0.00 O ATOM 759 CB CYS A 55 1.962 7.772 -6.218 1.00 0.00 C ATOM 760 SG CYS A 55 1.102 6.174 -6.059 1.00 0.00 S ATOM 0 H CYS A 55 1.898 10.046 -5.173 1.00 0.00 H new ATOM 0 HA CYS A 55 2.394 7.653 -4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.224 8.552 -6.403 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.614 7.736 -7.091 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.062 6.248 -6.634 1.00 0.00 H new ATOM 765 N PRO A 56 4.667 6.720 -4.398 1.00 0.00 N ATOM 766 CA PRO A 56 6.029 6.183 -4.464 1.00 0.00 C ATOM 767 C PRO A 56 6.282 5.401 -5.749 1.00 0.00 C ATOM 768 O PRO A 56 7.354 4.826 -5.938 1.00 0.00 O ATOM 769 CB PRO A 56 6.103 5.254 -3.250 1.00 0.00 C ATOM 770 CG PRO A 56 4.692 4.857 -2.989 1.00 0.00 C ATOM 771 CD PRO A 56 3.850 6.042 -3.378 1.00 0.00 C ATOM 0 HA PRO A 56 6.779 6.973 -4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.727 4.384 -3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.537 5.762 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.420 3.977 -3.572 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.546 4.602 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.883 5.735 -3.777 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.651 6.691 -2.525 1.00 0.00 H new ATOM 779 N THR A 57 5.287 5.385 -6.631 1.00 0.00 N ATOM 780 CA THR A 57 5.403 4.673 -7.898 1.00 0.00 C ATOM 781 C THR A 57 5.138 5.603 -9.077 1.00 0.00 C ATOM 782 O THR A 57 5.859 5.578 -10.075 1.00 0.00 O ATOM 783 CB THR A 57 4.423 3.486 -7.967 1.00 0.00 C ATOM 784 OG1 THR A 57 4.496 2.866 -9.256 1.00 0.00 O ATOM 785 CG2 THR A 57 2.999 3.943 -7.697 1.00 0.00 C ATOM 0 H THR A 57 4.393 5.856 -6.491 1.00 0.00 H new ATOM 0 HA THR A 57 6.424 4.297 -7.957 1.00 0.00 H new ATOM 0 HB THR A 57 4.706 2.764 -7.201 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.996 2.023 -9.242 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.326 3.087 -7.751 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.942 4.387 -6.703 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.707 4.682 -8.443 1.00 0.00 H new ATOM 793 N CYS A 58 4.100 6.425 -8.956 1.00 0.00 N ATOM 794 CA CYS A 58 3.740 7.364 -10.011 1.00 0.00 C ATOM 795 C CYS A 58 3.879 8.805 -9.528 1.00 0.00 C ATOM 796 O CYS A 58 4.053 9.056 -8.335 1.00 0.00 O ATOM 797 CB CYS A 58 2.307 7.109 -10.483 1.00 0.00 C ATOM 798 SG CYS A 58 1.029 7.634 -9.294 1.00 0.00 S ATOM 0 H CYS A 58 3.493 6.459 -8.137 1.00 0.00 H new ATOM 0 HA CYS A 58 4.423 7.212 -10.847 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.148 7.632 -11.426 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.186 6.045 -10.684 1.00 0.00 H new ATOM 0 HG CYS A 58 1.106 6.902 -8.223 1.00 0.00 H new ATOM 803 N HIS A 59 3.801 9.746 -10.462 1.00 0.00 N ATOM 804 CA HIS A 59 3.918 11.163 -10.131 1.00 0.00 C ATOM 805 C HIS A 59 2.557 11.749 -9.767 1.00 0.00 C ATOM 806 O HIS A 59 2.005 12.566 -10.504 1.00 0.00 O ATOM 807 CB HIS A 59 4.520 11.934 -11.307 1.00 0.00 C ATOM 808 CG HIS A 59 5.934 11.548 -11.614 1.00 0.00 C ATOM 809 ND1 HIS A 59 6.300 10.892 -12.770 1.00 0.00 N ATOM 810 CD2 HIS A 59 7.075 11.733 -10.909 1.00 0.00 C ATOM 811 CE1 HIS A 59 7.606 10.687 -12.763 1.00 0.00 C ATOM 812 NE2 HIS A 59 8.099 11.189 -11.645 1.00 0.00 N ATOM 0 H HIS A 59 3.657 9.555 -11.454 1.00 0.00 H new ATOM 0 HA HIS A 59 4.577 11.257 -9.268 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.906 11.768 -12.192 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.482 13.001 -11.089 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.163 12.218 -9.948 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.173 10.194 -13.539 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.082 11.175 -11.372 1.00 0.00 H new ATOM 820 N GLN A 60 2.022 11.325 -8.626 1.00 0.00 N ATOM 821 CA GLN A 60 0.725 11.808 -8.165 1.00 0.00 C ATOM 822 C GLN A 60 0.891 12.809 -7.027 1.00 0.00 C ATOM 823 O GLN A 60 1.943 12.874 -6.392 1.00 0.00 O ATOM 824 CB GLN A 60 -0.144 10.636 -7.707 1.00 0.00 C ATOM 825 CG GLN A 60 -1.624 10.974 -7.623 1.00 0.00 C ATOM 826 CD GLN A 60 -2.220 11.325 -8.972 1.00 0.00 C ATOM 827 OE1 GLN A 60 -2.321 10.478 -9.859 1.00 0.00 O ATOM 828 NE2 GLN A 60 -2.620 12.581 -9.134 1.00 0.00 N ATOM 0 H GLN A 60 2.466 10.649 -8.005 1.00 0.00 H new ATOM 0 HA GLN A 60 0.234 12.311 -8.998 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.008 9.803 -8.396 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.200 10.300 -6.729 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.163 10.126 -7.202 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -1.763 11.812 -6.940 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.518 13.251 -8.372 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -3.030 12.875 -10.021 1.00 0.00 H new ATOM 837 N ASN A 61 -0.156 13.589 -6.775 1.00 0.00 N ATOM 838 CA ASN A 61 -0.127 14.588 -5.713 1.00 0.00 C ATOM 839 C ASN A 61 -0.976 14.146 -4.527 1.00 0.00 C ATOM 840 O ASN A 61 -1.572 13.068 -4.543 1.00 0.00 O ATOM 841 CB ASN A 61 -0.625 15.936 -6.240 1.00 0.00 C ATOM 842 CG ASN A 61 -2.119 16.111 -6.053 1.00 0.00 C ATOM 843 OD1 ASN A 61 -2.903 15.409 -6.863 1.00 0.00 O flip ATOM 844 ND2 ASN A 61 -2.564 16.870 -5.191 1.00 0.00 N flip ATOM 0 H ASN A 61 -1.034 13.548 -7.292 1.00 0.00 H new ATOM 0 HA ASN A 61 0.904 14.696 -5.377 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -0.100 16.741 -5.726 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -0.381 16.022 -7.299 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.925 17.390 -4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.572 16.978 -5.078 1.00 0.00 H new ATOM 851 N ASP A 62 -1.030 14.987 -3.498 1.00 0.00 N ATOM 852 CA ASP A 62 -1.808 14.684 -2.303 1.00 0.00 C ATOM 853 C ASP A 62 -3.061 13.889 -2.658 1.00 0.00 C ATOM 854 O ASP A 62 -4.099 14.462 -2.991 1.00 0.00 O ATOM 855 CB ASP A 62 -2.195 15.975 -1.581 1.00 0.00 C ATOM 856 CG ASP A 62 -3.424 15.805 -0.709 1.00 0.00 C ATOM 857 OD1 ASP A 62 -3.503 14.790 0.015 1.00 0.00 O ATOM 858 OD2 ASP A 62 -4.308 16.686 -0.752 1.00 0.00 O ATOM 0 H ASP A 62 -0.544 15.883 -3.469 1.00 0.00 H new ATOM 0 HA ASP A 62 -1.191 14.077 -1.640 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -1.359 16.308 -0.965 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -2.381 16.758 -2.317 1.00 0.00 H new ATOM 863 N VAL A 63 -2.957 12.567 -2.584 1.00 0.00 N ATOM 864 CA VAL A 63 -4.081 11.692 -2.897 1.00 0.00 C ATOM 865 C VAL A 63 -4.988 11.508 -1.685 1.00 0.00 C ATOM 866 O VAL A 63 -4.527 11.524 -0.544 1.00 0.00 O ATOM 867 CB VAL A 63 -3.602 10.311 -3.380 1.00 0.00 C ATOM 868 CG1 VAL A 63 -4.784 9.378 -3.589 1.00 0.00 C ATOM 869 CG2 VAL A 63 -2.788 10.447 -4.658 1.00 0.00 C ATOM 0 H VAL A 63 -2.105 12.077 -2.310 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.642 12.173 -3.698 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.961 9.879 -2.611 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -4.425 8.407 -3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -5.322 9.256 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -5.454 9.801 -4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.457 9.461 -4.985 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.404 10.900 -5.435 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -1.919 11.077 -4.470 1.00 0.00 H new ATOM 879 N SER A 64 -6.280 11.332 -1.941 1.00 0.00 N ATOM 880 CA SER A 64 -7.254 11.147 -0.871 1.00 0.00 C ATOM 881 C SER A 64 -7.080 9.784 -0.208 1.00 0.00 C ATOM 882 O SER A 64 -7.216 8.736 -0.841 1.00 0.00 O ATOM 883 CB SER A 64 -8.676 11.285 -1.416 1.00 0.00 C ATOM 884 OG SER A 64 -8.820 10.591 -2.644 1.00 0.00 O ATOM 0 H SER A 64 -6.677 11.314 -2.880 1.00 0.00 H new ATOM 0 HA SER A 64 -7.085 11.920 -0.122 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.387 10.895 -0.688 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.913 12.339 -1.560 1.00 0.00 H new ATOM 0 HG SER A 64 -8.332 9.742 -2.599 1.00 0.00 H new ATOM 890 N PRO A 65 -6.772 9.796 1.098 1.00 0.00 N ATOM 891 CA PRO A 65 -6.573 8.570 1.876 1.00 0.00 C ATOM 892 C PRO A 65 -7.874 7.803 2.090 1.00 0.00 C ATOM 893 O PRO A 65 -7.859 6.627 2.456 1.00 0.00 O ATOM 894 CB PRO A 65 -6.029 9.082 3.211 1.00 0.00 C ATOM 895 CG PRO A 65 -6.541 10.476 3.320 1.00 0.00 C ATOM 896 CD PRO A 65 -6.595 11.009 1.914 1.00 0.00 C ATOM 0 HA PRO A 65 -5.909 7.869 1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -6.376 8.467 4.042 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -4.939 9.058 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -7.528 10.494 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -5.886 11.085 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -7.421 11.708 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -5.681 11.541 1.650 1.00 0.00 H new ATOM 904 N ASP A 66 -8.997 8.474 1.857 1.00 0.00 N ATOM 905 CA ASP A 66 -10.306 7.853 2.023 1.00 0.00 C ATOM 906 C ASP A 66 -10.873 7.414 0.677 1.00 0.00 C ATOM 907 O ASP A 66 -12.086 7.436 0.467 1.00 0.00 O ATOM 908 CB ASP A 66 -11.271 8.825 2.705 1.00 0.00 C ATOM 909 CG ASP A 66 -10.987 8.978 4.186 1.00 0.00 C ATOM 910 OD1 ASP A 66 -11.478 8.142 4.974 1.00 0.00 O ATOM 911 OD2 ASP A 66 -10.276 9.935 4.558 1.00 0.00 O ATOM 0 H ASP A 66 -9.027 9.447 1.553 1.00 0.00 H new ATOM 0 HA ASP A 66 -10.186 6.971 2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -11.202 9.800 2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -12.294 8.473 2.568 1.00 0.00 H new ATOM 916 N ALA A 67 -9.988 7.016 -0.231 1.00 0.00 N ATOM 917 CA ALA A 67 -10.401 6.571 -1.555 1.00 0.00 C ATOM 918 C ALA A 67 -9.981 5.126 -1.805 1.00 0.00 C ATOM 919 O ALA A 67 -10.731 4.343 -2.388 1.00 0.00 O ATOM 920 CB ALA A 67 -9.818 7.484 -2.625 1.00 0.00 C ATOM 0 H ALA A 67 -8.981 6.993 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 67 -11.489 6.620 -1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.135 7.139 -3.609 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -10.171 8.503 -2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -8.730 7.464 -2.567 1.00 0.00 H new ATOM 926 N LEU A 68 -8.778 4.780 -1.362 1.00 0.00 N ATOM 927 CA LEU A 68 -8.256 3.429 -1.537 1.00 0.00 C ATOM 928 C LEU A 68 -9.368 2.395 -1.393 1.00 0.00 C ATOM 929 O LEU A 68 -10.314 2.586 -0.630 1.00 0.00 O ATOM 930 CB LEU A 68 -7.150 3.152 -0.519 1.00 0.00 C ATOM 931 CG LEU A 68 -5.998 4.156 -0.488 1.00 0.00 C ATOM 932 CD1 LEU A 68 -5.135 3.942 0.746 1.00 0.00 C ATOM 933 CD2 LEU A 68 -5.159 4.043 -1.753 1.00 0.00 C ATOM 0 H LEU A 68 -8.145 5.417 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.841 3.353 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -7.599 3.114 0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.738 2.163 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 68 -6.418 5.161 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.320 4.666 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -5.742 4.073 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.723 2.933 0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -4.343 4.765 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.749 3.036 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.783 4.247 -2.623 1.00 0.00 H new ATOM 945 N SER A 69 -9.245 1.296 -2.132 1.00 0.00 N ATOM 946 CA SER A 69 -10.240 0.230 -2.087 1.00 0.00 C ATOM 947 C SER A 69 -10.463 -0.246 -0.655 1.00 0.00 C ATOM 948 O SER A 69 -9.614 -0.053 0.215 1.00 0.00 O ATOM 949 CB SER A 69 -9.800 -0.944 -2.964 1.00 0.00 C ATOM 950 OG SER A 69 -8.877 -1.773 -2.280 1.00 0.00 O ATOM 0 H SER A 69 -8.467 1.121 -2.768 1.00 0.00 H new ATOM 0 HA SER A 69 -11.180 0.628 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.671 -1.529 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.346 -0.567 -3.880 1.00 0.00 H new ATOM 0 HG SER A 69 -8.678 -2.562 -2.827 1.00 0.00 H new