USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 493 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 73 SER OG : rot 87:sc=-0.00678 USER MOD Set 1.2: A 86 SER OG : rot -108:sc= 1.47 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.44 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 40:sc= 0.681 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 MET CE :methyl -114:sc= -0.0297 (180deg=-0.287) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= -0.163 USER MOD Single : A 67 GLN : amide:sc=-0.00776 K(o=-0.0078,f=-1.1) USER MOD Single : A 69 GLN : amide:sc= -0.449 K(o=-0.45,f=-1.5!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot -15:sc= -0.112 USER MOD Single : A 90 SER OG : rot 37:sc= 0.865 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.453 4.181 -0.918 1.00 0.00 N ATOM 149 CA LEU A 13 -4.535 3.083 -1.197 1.00 0.00 C ATOM 150 C LEU A 13 -5.275 1.898 -1.810 1.00 0.00 C ATOM 151 O LEU A 13 -6.290 1.446 -1.281 1.00 0.00 O ATOM 152 CB LEU A 13 -3.824 2.647 0.085 1.00 0.00 C ATOM 153 CG LEU A 13 -3.020 1.349 -0.001 1.00 0.00 C ATOM 154 CD1 LEU A 13 -1.768 1.551 -0.842 1.00 0.00 C ATOM 155 CD2 LEU A 13 -2.655 0.854 1.391 1.00 0.00 C ATOM 0 HA LEU A 13 -3.793 3.436 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.152 3.447 0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.571 2.537 0.871 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.639 0.592 -0.483 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.209 0.617 -0.892 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.052 1.858 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.146 2.323 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.083 -0.070 1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.055 1.608 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.565 0.669 1.962 1.00 0.00 H new ATOM 167 N VAL A 14 -4.757 1.397 -2.928 1.00 0.00 N ATOM 168 CA VAL A 14 -5.366 0.262 -3.611 1.00 0.00 C ATOM 169 C VAL A 14 -4.405 -0.919 -3.678 1.00 0.00 C ATOM 170 O VAL A 14 -3.364 -0.850 -4.331 1.00 0.00 O ATOM 171 CB VAL A 14 -5.804 0.636 -5.039 1.00 0.00 C ATOM 172 CG1 VAL A 14 -6.483 -0.545 -5.716 1.00 0.00 C ATOM 173 CG2 VAL A 14 -6.724 1.848 -5.015 1.00 0.00 C ATOM 0 H VAL A 14 -3.917 1.760 -3.379 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.245 -0.022 -3.032 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.916 0.894 -5.616 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.786 -0.262 -6.724 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.788 -1.383 -5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.362 -0.837 -5.142 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.023 2.098 -6.033 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.610 1.621 -4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.199 2.695 -4.573 1.00 0.00 H new ATOM 183 N VAL A 15 -4.762 -2.005 -2.999 1.00 0.00 N ATOM 184 CA VAL A 15 -3.932 -3.203 -2.982 1.00 0.00 C ATOM 185 C VAL A 15 -4.554 -4.314 -3.821 1.00 0.00 C ATOM 186 O VAL A 15 -5.758 -4.313 -4.074 1.00 0.00 O ATOM 187 CB VAL A 15 -3.718 -3.718 -1.546 1.00 0.00 C ATOM 188 CG1 VAL A 15 -2.962 -2.691 -0.717 1.00 0.00 C ATOM 189 CG2 VAL A 15 -5.051 -4.061 -0.900 1.00 0.00 C ATOM 0 H VAL A 15 -5.621 -2.079 -2.454 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.968 -2.926 -3.408 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.117 -4.626 -1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.820 -3.073 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.990 -2.500 -1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.533 -1.763 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.881 -4.423 0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.679 -3.171 -0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.549 -4.835 -1.483 1.00 0.00 H new ATOM 199 N GLU A 16 -3.724 -5.260 -4.249 1.00 0.00 N ATOM 200 CA GLU A 16 -4.193 -6.377 -5.061 1.00 0.00 C ATOM 201 C GLU A 16 -3.609 -7.695 -4.561 1.00 0.00 C ATOM 202 O GLU A 16 -2.394 -7.890 -4.522 1.00 0.00 O ATOM 203 CB GLU A 16 -3.817 -6.163 -6.529 1.00 0.00 C ATOM 204 CG GLU A 16 -4.716 -5.174 -7.250 1.00 0.00 C ATOM 205 CD GLU A 16 -5.992 -5.812 -7.764 1.00 0.00 C ATOM 206 OE1 GLU A 16 -5.916 -6.929 -8.318 1.00 0.00 O ATOM 207 OE2 GLU A 16 -7.067 -5.195 -7.611 1.00 0.00 O ATOM 0 H GLU A 16 -2.724 -5.275 -4.047 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.279 -6.425 -4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.787 -5.811 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.855 -7.121 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.969 -4.359 -6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.171 -4.736 -8.086 1.00 0.00 H new ATOM 214 N PRO A 17 -4.495 -8.623 -4.170 1.00 0.00 N ATOM 215 CA PRO A 17 -5.944 -8.403 -4.212 1.00 0.00 C ATOM 216 C PRO A 17 -6.405 -7.384 -3.176 1.00 0.00 C ATOM 217 O PRO A 17 -5.670 -7.055 -2.246 1.00 0.00 O ATOM 218 CB PRO A 17 -6.522 -9.785 -3.898 1.00 0.00 C ATOM 219 CG PRO A 17 -5.457 -10.472 -3.116 1.00 0.00 C ATOM 220 CD PRO A 17 -4.151 -9.959 -3.655 1.00 0.00 C ATOM 0 HA PRO A 17 -6.268 -7.999 -5.171 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.446 -9.707 -3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.758 -10.332 -4.811 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.552 -10.255 -2.052 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.527 -11.554 -3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.389 -9.906 -2.878 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.760 -10.604 -4.442 1.00 0.00 H new ATOM 228 N GLU A 18 -7.628 -6.888 -3.343 1.00 0.00 N ATOM 229 CA GLU A 18 -8.186 -5.907 -2.421 1.00 0.00 C ATOM 230 C GLU A 18 -8.130 -6.416 -0.984 1.00 0.00 C ATOM 231 O GLU A 18 -7.673 -5.715 -0.082 1.00 0.00 O ATOM 232 CB GLU A 18 -9.631 -5.581 -2.802 1.00 0.00 C ATOM 233 CG GLU A 18 -10.536 -6.800 -2.858 1.00 0.00 C ATOM 234 CD GLU A 18 -11.932 -6.469 -3.348 1.00 0.00 C ATOM 235 OE1 GLU A 18 -12.605 -5.637 -2.704 1.00 0.00 O ATOM 236 OE2 GLU A 18 -12.352 -7.042 -4.376 1.00 0.00 O ATOM 0 H GLU A 18 -8.250 -7.150 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.586 -5.000 -2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.036 -4.871 -2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.639 -5.088 -3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.092 -7.547 -3.516 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.600 -7.246 -1.866 1.00 0.00 H new ATOM 243 N GLY A 19 -8.598 -7.644 -0.778 1.00 0.00 N ATOM 244 CA GLY A 19 -8.593 -8.227 0.550 1.00 0.00 C ATOM 245 C GLY A 19 -7.296 -7.972 1.291 1.00 0.00 C ATOM 246 O GLY A 19 -7.296 -7.749 2.501 1.00 0.00 O ATOM 0 H GLY A 19 -8.980 -8.245 -1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.423 -7.818 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.758 -9.302 0.472 1.00 0.00 H new ATOM 250 N GLY A 20 -6.184 -8.005 0.562 1.00 0.00 N ATOM 251 CA GLY A 20 -4.888 -7.776 1.175 1.00 0.00 C ATOM 252 C GLY A 20 -4.222 -9.062 1.622 1.00 0.00 C ATOM 253 O GLY A 20 -3.536 -9.091 2.643 1.00 0.00 O ATOM 0 H GLY A 20 -6.158 -8.186 -0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.240 -7.263 0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.007 -7.115 2.033 1.00 0.00 H new ATOM 257 N ALA A 21 -4.427 -10.130 0.857 1.00 0.00 N ATOM 258 CA ALA A 21 -3.841 -11.425 1.180 1.00 0.00 C ATOM 259 C ALA A 21 -3.524 -12.214 -0.085 1.00 0.00 C ATOM 260 O ALA A 21 -4.153 -12.020 -1.125 1.00 0.00 O ATOM 261 CB ALA A 21 -4.778 -12.218 2.079 1.00 0.00 C ATOM 0 H ALA A 21 -4.994 -10.123 0.009 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.906 -11.251 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.328 -13.183 2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.951 -11.665 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.727 -12.375 1.567 1.00 0.00 H new ATOM 267 N VAL A 22 -2.543 -13.106 0.010 1.00 0.00 N ATOM 268 CA VAL A 22 -2.142 -13.926 -1.128 1.00 0.00 C ATOM 269 C VAL A 22 -1.445 -15.201 -0.667 1.00 0.00 C ATOM 270 O VAL A 22 -0.945 -15.277 0.454 1.00 0.00 O ATOM 271 CB VAL A 22 -1.202 -13.153 -2.073 1.00 0.00 C ATOM 272 CG1 VAL A 22 -1.863 -11.869 -2.551 1.00 0.00 C ATOM 273 CG2 VAL A 22 0.121 -12.857 -1.383 1.00 0.00 C ATOM 0 H VAL A 22 -2.011 -13.279 0.863 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.053 -14.187 -1.667 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.999 -13.775 -2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.184 -11.337 -3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.782 -12.110 -3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.097 -11.239 -1.693 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.773 -12.311 -2.065 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.060 -12.254 -0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.599 -13.794 -1.096 1.00 0.00 H new ATOM 283 N ALA A 23 -1.417 -16.202 -1.541 1.00 0.00 N ATOM 284 CA ALA A 23 -0.779 -17.474 -1.226 1.00 0.00 C ATOM 285 C ALA A 23 0.718 -17.297 -0.997 1.00 0.00 C ATOM 286 O ALA A 23 1.316 -16.296 -1.393 1.00 0.00 O ATOM 287 CB ALA A 23 -1.030 -18.481 -2.339 1.00 0.00 C ATOM 0 H ALA A 23 -1.829 -16.156 -2.473 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.218 -17.853 -0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.548 -19.426 -2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.103 -18.639 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.620 -18.100 -3.274 1.00 0.00 H new ATOM 293 N PRO A 24 1.339 -18.289 -0.344 1.00 0.00 N ATOM 294 CA PRO A 24 2.775 -18.265 -0.048 1.00 0.00 C ATOM 295 C PRO A 24 3.628 -18.425 -1.302 1.00 0.00 C ATOM 296 O PRO A 24 4.074 -19.525 -1.625 1.00 0.00 O ATOM 297 CB PRO A 24 2.965 -19.463 0.885 1.00 0.00 C ATOM 298 CG PRO A 24 1.847 -20.388 0.547 1.00 0.00 C ATOM 299 CD PRO A 24 0.689 -19.512 0.157 1.00 0.00 C ATOM 0 HA PRO A 24 3.086 -17.315 0.387 1.00 0.00 H new ATOM 0 HB2 PRO A 24 3.933 -19.938 0.727 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.925 -19.160 1.931 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.125 -21.054 -0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.590 -21.018 1.399 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.071 -19.981 -0.609 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.040 -19.302 1.007 1.00 0.00 H new ATOM 307 N GLY A 25 3.851 -17.318 -2.005 1.00 0.00 N ATOM 308 CA GLY A 25 4.651 -17.358 -3.216 1.00 0.00 C ATOM 309 C GLY A 25 3.984 -16.643 -4.374 1.00 0.00 C ATOM 310 O GLY A 25 4.238 -16.959 -5.536 1.00 0.00 O ATOM 0 H GLY A 25 3.493 -16.396 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.622 -16.902 -3.022 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.836 -18.396 -3.492 1.00 0.00 H new ATOM 314 N GLY A 26 3.126 -15.678 -4.058 1.00 0.00 N ATOM 315 CA GLY A 26 2.433 -14.933 -5.092 1.00 0.00 C ATOM 316 C GLY A 26 3.038 -13.563 -5.325 1.00 0.00 C ATOM 317 O GLY A 26 4.212 -13.336 -5.030 1.00 0.00 O ATOM 0 H GLY A 26 2.899 -15.399 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.457 -15.500 -6.022 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.385 -14.821 -4.814 1.00 0.00 H new ATOM 321 N THR A 27 2.237 -12.646 -5.859 1.00 0.00 N ATOM 322 CA THR A 27 2.701 -11.292 -6.134 1.00 0.00 C ATOM 323 C THR A 27 1.605 -10.269 -5.861 1.00 0.00 C ATOM 324 O THR A 27 0.489 -10.390 -6.365 1.00 0.00 O ATOM 325 CB THR A 27 3.172 -11.146 -7.594 1.00 0.00 C ATOM 326 OG1 THR A 27 4.212 -12.091 -7.870 1.00 0.00 O ATOM 327 CG2 THR A 27 3.677 -9.736 -7.860 1.00 0.00 C ATOM 0 H THR A 27 1.263 -12.817 -6.110 1.00 0.00 H new ATOM 0 HA THR A 27 3.543 -11.105 -5.467 1.00 0.00 H new ATOM 0 HB THR A 27 2.322 -11.341 -8.249 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.505 -11.993 -8.800 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.004 -9.656 -8.897 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.875 -9.021 -7.677 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.515 -9.519 -7.197 1.00 0.00 H new ATOM 335 N VAL A 28 1.930 -9.260 -5.059 1.00 0.00 N ATOM 336 CA VAL A 28 0.973 -8.214 -4.719 1.00 0.00 C ATOM 337 C VAL A 28 1.386 -6.876 -5.321 1.00 0.00 C ATOM 338 O VAL A 28 2.569 -6.623 -5.551 1.00 0.00 O ATOM 339 CB VAL A 28 0.832 -8.056 -3.194 1.00 0.00 C ATOM 340 CG1 VAL A 28 0.088 -6.773 -2.856 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.125 -9.264 -2.597 1.00 0.00 C ATOM 0 H VAL A 28 2.849 -9.145 -4.632 1.00 0.00 H new ATOM 0 HA VAL A 28 0.012 -8.516 -5.136 1.00 0.00 H new ATOM 0 HB VAL A 28 1.830 -7.995 -2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.002 -6.679 -1.774 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.638 -5.919 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.906 -6.801 -3.302 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.034 -9.136 -1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.868 -9.358 -3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.702 -10.164 -2.808 1.00 0.00 H new ATOM 351 N THR A 29 0.402 -6.019 -5.576 1.00 0.00 N ATOM 352 CA THR A 29 0.661 -4.705 -6.152 1.00 0.00 C ATOM 353 C THR A 29 0.046 -3.600 -5.301 1.00 0.00 C ATOM 354 O THR A 29 -1.170 -3.552 -5.112 1.00 0.00 O ATOM 355 CB THR A 29 0.108 -4.602 -7.586 1.00 0.00 C ATOM 356 OG1 THR A 29 0.688 -5.620 -8.409 1.00 0.00 O ATOM 357 CG2 THR A 29 0.402 -3.233 -8.182 1.00 0.00 C ATOM 0 H THR A 29 -0.583 -6.212 -5.392 1.00 0.00 H new ATOM 0 HA THR A 29 1.743 -4.579 -6.178 1.00 0.00 H new ATOM 0 HB THR A 29 -0.973 -4.739 -7.546 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.330 -5.549 -9.318 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.002 -3.184 -9.195 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.065 -2.462 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.480 -3.072 -8.209 1.00 0.00 H new ATOM 365 N LEU A 30 0.893 -2.713 -4.790 1.00 0.00 N ATOM 366 CA LEU A 30 0.432 -1.606 -3.959 1.00 0.00 C ATOM 367 C LEU A 30 0.347 -0.316 -4.769 1.00 0.00 C ATOM 368 O LEU A 30 1.352 0.361 -4.986 1.00 0.00 O ATOM 369 CB LEU A 30 1.370 -1.413 -2.767 1.00 0.00 C ATOM 370 CG LEU A 30 1.152 -2.353 -1.581 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.880 -3.670 -1.803 1.00 0.00 C ATOM 372 CD2 LEU A 30 1.614 -1.698 -0.288 1.00 0.00 C ATOM 0 H LEU A 30 1.902 -2.739 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.565 -1.849 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.396 -1.532 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.270 -0.387 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 30 0.085 -2.560 -1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.713 -4.326 -0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.501 -4.147 -2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.948 -3.481 -1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.451 -2.382 0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.675 -1.460 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.047 -0.782 -0.121 1.00 0.00 H new ATOM 384 N THR A 31 -0.861 0.020 -5.212 1.00 0.00 N ATOM 385 CA THR A 31 -1.078 1.229 -5.996 1.00 0.00 C ATOM 386 C THR A 31 -1.636 2.353 -5.130 1.00 0.00 C ATOM 387 O THR A 31 -2.705 2.219 -4.533 1.00 0.00 O ATOM 388 CB THR A 31 -2.043 0.972 -7.169 1.00 0.00 C ATOM 389 OG1 THR A 31 -2.931 -0.103 -6.846 1.00 0.00 O ATOM 390 CG2 THR A 31 -1.274 0.638 -8.438 1.00 0.00 C ATOM 0 H THR A 31 -1.704 -0.529 -5.041 1.00 0.00 H new ATOM 0 HA THR A 31 -0.107 1.527 -6.392 1.00 0.00 H new ATOM 0 HB THR A 31 -2.621 1.880 -7.342 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.206 -0.029 -5.908 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.976 0.460 -9.253 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.620 1.471 -8.697 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.674 -0.257 -8.275 1.00 0.00 H new ATOM 398 N CYS A 32 -0.907 3.462 -5.067 1.00 0.00 N ATOM 399 CA CYS A 32 -1.329 4.611 -4.274 1.00 0.00 C ATOM 400 C CYS A 32 -1.349 5.879 -5.122 1.00 0.00 C ATOM 401 O CYS A 32 -1.031 6.965 -4.640 1.00 0.00 O ATOM 402 CB CYS A 32 -0.397 4.800 -3.076 1.00 0.00 C ATOM 403 SG CYS A 32 -0.896 6.143 -1.950 1.00 0.00 S ATOM 0 H CYS A 32 -0.021 3.590 -5.556 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.340 4.420 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.352 3.867 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.610 5.002 -3.441 1.00 0.00 H new ATOM 519 N GLN A 41 3.788 12.713 -3.904 1.00 0.00 N ATOM 520 CA GLN A 41 4.897 12.083 -3.197 1.00 0.00 C ATOM 521 C GLN A 41 4.464 10.760 -2.573 1.00 0.00 C ATOM 522 O GLN A 41 3.900 10.735 -1.478 1.00 0.00 O ATOM 523 CB GLN A 41 5.436 13.019 -2.114 1.00 0.00 C ATOM 524 CG GLN A 41 6.873 12.724 -1.715 1.00 0.00 C ATOM 525 CD GLN A 41 7.881 13.374 -2.642 1.00 0.00 C ATOM 526 OE1 GLN A 41 8.011 14.598 -2.676 1.00 0.00 O ATOM 527 NE2 GLN A 41 8.602 12.557 -3.400 1.00 0.00 N ATOM 0 HA GLN A 41 5.688 11.881 -3.920 1.00 0.00 H new ATOM 0 HB2 GLN A 41 5.370 14.048 -2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 41 4.800 12.945 -1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.043 13.074 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.031 11.646 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 41 8.462 11.549 -3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.297 12.938 -4.043 1.00 0.00 H new ATOM 536 N ILE A 42 4.730 9.665 -3.276 1.00 0.00 N ATOM 537 CA ILE A 42 4.369 8.339 -2.790 1.00 0.00 C ATOM 538 C ILE A 42 5.465 7.761 -1.901 1.00 0.00 C ATOM 539 O ILE A 42 6.653 7.892 -2.197 1.00 0.00 O ATOM 540 CB ILE A 42 4.101 7.366 -3.954 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.181 8.016 -4.989 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.492 6.073 -3.434 1.00 0.00 C ATOM 543 CD1 ILE A 42 1.769 8.232 -4.492 1.00 0.00 C ATOM 0 H ILE A 42 5.194 9.670 -4.184 1.00 0.00 H new ATOM 0 HA ILE A 42 3.456 8.455 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 42 5.050 7.130 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.603 8.976 -5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.152 7.390 -5.881 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.308 5.396 -4.268 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.180 5.604 -2.731 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.550 6.291 -2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.174 8.696 -5.278 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.328 7.273 -4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.787 8.883 -3.618 1.00 0.00 H new ATOM 555 N HIS A 43 5.058 7.120 -0.810 1.00 0.00 N ATOM 556 CA HIS A 43 6.005 6.519 0.122 1.00 0.00 C ATOM 557 C HIS A 43 5.567 5.110 0.510 1.00 0.00 C ATOM 558 O HIS A 43 4.437 4.705 0.239 1.00 0.00 O ATOM 559 CB HIS A 43 6.141 7.387 1.374 1.00 0.00 C ATOM 560 CG HIS A 43 7.164 8.473 1.242 1.00 0.00 C ATOM 561 ND1 HIS A 43 6.838 9.784 0.966 1.00 0.00 N ATOM 562 CD2 HIS A 43 8.513 8.437 1.353 1.00 0.00 C ATOM 563 CE1 HIS A 43 7.942 10.507 0.910 1.00 0.00 C ATOM 564 NE2 HIS A 43 8.972 9.714 1.142 1.00 0.00 N ATOM 0 H HIS A 43 4.079 7.003 -0.550 1.00 0.00 H new ATOM 0 HA HIS A 43 6.974 6.455 -0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.174 7.836 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.405 6.752 2.220 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.115 7.567 1.567 1.00 0.00 H new ATOM 0 HE1 HIS A 43 7.993 11.567 0.709 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.950 10.003 1.161 1.00 0.00 H new ATOM 573 N TRP A 44 6.469 4.369 1.144 1.00 0.00 N ATOM 574 CA TRP A 44 6.175 3.005 1.568 1.00 0.00 C ATOM 575 C TRP A 44 6.802 2.710 2.926 1.00 0.00 C ATOM 576 O TRP A 44 8.013 2.842 3.102 1.00 0.00 O ATOM 577 CB TRP A 44 6.684 2.005 0.529 1.00 0.00 C ATOM 578 CG TRP A 44 6.048 2.172 -0.818 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.665 2.554 -1.975 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.670 1.963 -1.146 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.753 2.595 -3.002 1.00 0.00 N ATOM 582 CE2 TRP A 44 4.522 2.236 -2.520 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.546 1.570 -0.413 1.00 0.00 C ATOM 584 CZ2 TRP A 44 3.297 2.130 -3.173 1.00 0.00 C ATOM 585 CZ3 TRP A 44 2.331 1.465 -1.063 1.00 0.00 C ATOM 586 CH2 TRP A 44 2.214 1.743 -2.431 1.00 0.00 C ATOM 0 H TRP A 44 7.409 4.690 1.376 1.00 0.00 H new ATOM 0 HA TRP A 44 5.093 2.904 1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.764 2.114 0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.498 0.993 0.888 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.715 2.789 -2.069 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.959 2.851 -3.967 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.626 1.352 0.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.205 2.345 -4.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.456 1.163 -0.506 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.250 1.650 -2.910 1.00 0.00 H new ATOM 597 N MET A 45 5.971 2.310 3.882 1.00 0.00 N ATOM 598 CA MET A 45 6.446 1.995 5.225 1.00 0.00 C ATOM 599 C MET A 45 5.997 0.599 5.647 1.00 0.00 C ATOM 600 O MET A 45 4.881 0.177 5.345 1.00 0.00 O ATOM 601 CB MET A 45 5.935 3.032 6.226 1.00 0.00 C ATOM 602 CG MET A 45 6.307 4.461 5.865 1.00 0.00 C ATOM 603 SD MET A 45 7.896 4.961 6.554 1.00 0.00 S ATOM 604 CE MET A 45 7.471 5.145 8.285 1.00 0.00 C ATOM 0 H MET A 45 4.966 2.196 3.752 1.00 0.00 H new ATOM 0 HA MET A 45 7.536 2.019 5.213 1.00 0.00 H new ATOM 0 HB2 MET A 45 4.850 2.954 6.295 1.00 0.00 H new ATOM 0 HB3 MET A 45 6.335 2.800 7.213 1.00 0.00 H new ATOM 0 HG2 MET A 45 6.338 4.561 4.780 1.00 0.00 H new ATOM 0 HG3 MET A 45 5.531 5.136 6.225 1.00 0.00 H new ATOM 0 HE1 MET A 45 7.560 6.193 8.572 1.00 0.00 H new ATOM 0 HE2 MET A 45 6.446 4.811 8.446 1.00 0.00 H new ATOM 0 HE3 MET A 45 8.148 4.544 8.892 1.00 0.00 H new ATOM 614 N LYS A 46 6.874 -0.113 6.346 1.00 0.00 N ATOM 615 CA LYS A 46 6.569 -1.461 6.811 1.00 0.00 C ATOM 616 C LYS A 46 6.801 -1.584 8.313 1.00 0.00 C ATOM 617 O LYS A 46 7.936 -1.736 8.765 1.00 0.00 O ATOM 618 CB LYS A 46 7.426 -2.486 6.065 1.00 0.00 C ATOM 619 CG LYS A 46 6.815 -3.876 6.024 1.00 0.00 C ATOM 620 CD LYS A 46 7.834 -4.922 5.605 1.00 0.00 C ATOM 621 CE LYS A 46 7.313 -6.332 5.835 1.00 0.00 C ATOM 622 NZ LYS A 46 8.415 -7.291 6.122 1.00 0.00 N ATOM 0 H LYS A 46 7.803 0.221 6.603 1.00 0.00 H new ATOM 0 HA LYS A 46 5.517 -1.660 6.607 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.587 -2.139 5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.405 -2.543 6.540 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.417 -4.128 7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.976 -3.885 5.328 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.079 -4.791 4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.757 -4.778 6.167 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.609 -6.328 6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.763 -6.664 4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.018 -8.241 6.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.073 -7.314 5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.924 -6.989 6.977 1.00 0.00 H new ATOM 636 N ASP A 47 5.719 -1.520 9.082 1.00 0.00 N ATOM 637 CA ASP A 47 5.805 -1.627 10.533 1.00 0.00 C ATOM 638 C ASP A 47 6.361 -0.343 11.141 1.00 0.00 C ATOM 639 O ASP A 47 7.062 -0.375 12.151 1.00 0.00 O ATOM 640 CB ASP A 47 6.685 -2.814 10.927 1.00 0.00 C ATOM 641 CG ASP A 47 6.404 -3.301 12.335 1.00 0.00 C ATOM 642 OD1 ASP A 47 5.218 -3.510 12.665 1.00 0.00 O ATOM 643 OD2 ASP A 47 7.371 -3.473 13.108 1.00 0.00 O ATOM 0 H ASP A 47 4.772 -1.395 8.724 1.00 0.00 H new ATOM 0 HA ASP A 47 4.799 -1.786 10.921 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.524 -3.631 10.224 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.734 -2.527 10.847 1.00 0.00 H new ATOM 648 N GLY A 48 6.042 0.787 10.517 1.00 0.00 N ATOM 649 CA GLY A 48 6.518 2.066 11.010 1.00 0.00 C ATOM 650 C GLY A 48 7.979 2.307 10.681 1.00 0.00 C ATOM 651 O GLY A 48 8.673 3.029 11.397 1.00 0.00 O ATOM 0 H GLY A 48 5.463 0.839 9.679 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.915 2.865 10.579 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.380 2.110 12.090 1.00 0.00 H new ATOM 655 N VAL A 49 8.447 1.700 9.595 1.00 0.00 N ATOM 656 CA VAL A 49 9.835 1.851 9.174 1.00 0.00 C ATOM 657 C VAL A 49 9.939 1.960 7.657 1.00 0.00 C ATOM 658 O VAL A 49 9.324 1.198 6.911 1.00 0.00 O ATOM 659 CB VAL A 49 10.699 0.670 9.653 1.00 0.00 C ATOM 660 CG1 VAL A 49 12.127 0.814 9.149 1.00 0.00 C ATOM 661 CG2 VAL A 49 10.668 0.570 11.171 1.00 0.00 C ATOM 0 H VAL A 49 7.886 1.099 8.991 1.00 0.00 H new ATOM 0 HA VAL A 49 10.206 2.770 9.629 1.00 0.00 H new ATOM 0 HB VAL A 49 10.286 -0.251 9.242 1.00 0.00 H new ATOM 0 HG11 VAL A 49 12.723 -0.030 9.498 1.00 0.00 H new ATOM 0 HG12 VAL A 49 12.128 0.833 8.059 1.00 0.00 H new ATOM 0 HG13 VAL A 49 12.555 1.742 9.529 1.00 0.00 H new ATOM 0 HG21 VAL A 49 11.284 -0.270 11.493 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.056 1.492 11.604 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.642 0.416 11.505 1.00 0.00 H new ATOM 671 N PRO A 50 10.737 2.930 7.187 1.00 0.00 N ATOM 672 CA PRO A 50 10.942 3.162 5.754 1.00 0.00 C ATOM 673 C PRO A 50 11.747 2.046 5.096 1.00 0.00 C ATOM 674 O PRO A 50 12.904 1.811 5.447 1.00 0.00 O ATOM 675 CB PRO A 50 11.723 4.478 5.715 1.00 0.00 C ATOM 676 CG PRO A 50 12.417 4.545 7.031 1.00 0.00 C ATOM 677 CD PRO A 50 11.501 3.876 8.018 1.00 0.00 C ATOM 0 HA PRO A 50 9.999 3.194 5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.436 4.491 4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.057 5.330 5.575 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.382 4.039 6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 50 12.611 5.579 7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.060 3.363 8.801 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.848 4.595 8.512 1.00 0.00 H new ATOM 685 N LEU A 51 11.129 1.362 4.140 1.00 0.00 N ATOM 686 CA LEU A 51 11.788 0.270 3.432 1.00 0.00 C ATOM 687 C LEU A 51 12.743 0.808 2.370 1.00 0.00 C ATOM 688 O LEU A 51 12.481 1.819 1.720 1.00 0.00 O ATOM 689 CB LEU A 51 10.748 -0.645 2.782 1.00 0.00 C ATOM 690 CG LEU A 51 9.618 -1.128 3.692 1.00 0.00 C ATOM 691 CD1 LEU A 51 8.366 -1.420 2.879 1.00 0.00 C ATOM 692 CD2 LEU A 51 10.051 -2.363 4.469 1.00 0.00 C ATOM 0 H LEU A 51 10.172 1.544 3.837 1.00 0.00 H new ATOM 0 HA LEU A 51 12.365 -0.304 4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.307 -0.117 1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.262 -1.518 2.380 1.00 0.00 H new ATOM 0 HG LEU A 51 9.387 -0.336 4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.573 -1.763 3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.045 -0.513 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.582 -2.194 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.235 -2.693 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.309 -3.160 3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.920 -2.122 5.081 1.00 0.00 H new ATOM 704 N PRO A 52 13.877 0.115 2.188 1.00 0.00 N ATOM 705 CA PRO A 52 14.892 0.502 1.205 1.00 0.00 C ATOM 706 C PRO A 52 14.419 0.293 -0.230 1.00 0.00 C ATOM 707 O PRO A 52 14.770 -0.697 -0.872 1.00 0.00 O ATOM 708 CB PRO A 52 16.066 -0.428 1.521 1.00 0.00 C ATOM 709 CG PRO A 52 15.443 -1.618 2.166 1.00 0.00 C ATOM 710 CD PRO A 52 14.255 -1.101 2.928 1.00 0.00 C ATOM 0 HA PRO A 52 15.140 1.561 1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.606 -0.706 0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 52 16.784 0.052 2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.139 -2.352 1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.148 -2.115 2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.443 -1.828 2.948 1.00 0.00 H new ATOM 0 HD3 PRO A 52 14.508 -0.878 3.964 1.00 0.00 H new ATOM 718 N LEU A 53 13.622 1.232 -0.727 1.00 0.00 N ATOM 719 CA LEU A 53 13.100 1.152 -2.087 1.00 0.00 C ATOM 720 C LEU A 53 12.712 2.533 -2.605 1.00 0.00 C ATOM 721 O LEU A 53 12.360 3.432 -1.841 1.00 0.00 O ATOM 722 CB LEU A 53 11.890 0.217 -2.136 1.00 0.00 C ATOM 723 CG LEU A 53 12.084 -1.166 -1.514 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.747 -1.872 -1.355 1.00 0.00 C ATOM 725 CD2 LEU A 53 13.034 -2.002 -2.360 1.00 0.00 C ATOM 0 H LEU A 53 13.323 2.058 -0.209 1.00 0.00 H new ATOM 0 HA LEU A 53 13.886 0.753 -2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.057 0.707 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.599 0.087 -3.178 1.00 0.00 H new ATOM 0 HG LEU A 53 12.525 -1.040 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.905 -2.855 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.098 -1.281 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.278 -1.987 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 53 13.161 -2.983 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.621 -2.119 -3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 53 14.001 -1.503 -2.422 1.00 0.00 H new ATOM 737 N PRO A 54 12.776 2.707 -3.933 1.00 0.00 N ATOM 738 CA PRO A 54 12.432 3.976 -4.583 1.00 0.00 C ATOM 739 C PRO A 54 10.938 4.274 -4.516 1.00 0.00 C ATOM 740 O PRO A 54 10.096 3.399 -4.717 1.00 0.00 O ATOM 741 CB PRO A 54 12.871 3.762 -6.033 1.00 0.00 C ATOM 742 CG PRO A 54 12.822 2.286 -6.230 1.00 0.00 C ATOM 743 CD PRO A 54 13.188 1.679 -4.904 1.00 0.00 C ATOM 0 HA PRO A 54 12.913 4.826 -4.099 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.207 4.276 -6.728 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.875 4.151 -6.204 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.828 1.967 -6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.518 1.973 -7.008 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.667 0.736 -4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 54 14.256 1.470 -4.839 1.00 0.00 H new ATOM 751 N PRO A 55 10.599 5.540 -4.229 1.00 0.00 N ATOM 752 CA PRO A 55 9.205 5.983 -4.131 1.00 0.00 C ATOM 753 C PRO A 55 8.506 6.000 -5.486 1.00 0.00 C ATOM 754 O PRO A 55 8.922 6.710 -6.401 1.00 0.00 O ATOM 755 CB PRO A 55 9.324 7.404 -3.572 1.00 0.00 C ATOM 756 CG PRO A 55 10.680 7.862 -3.985 1.00 0.00 C ATOM 757 CD PRO A 55 11.551 6.636 -3.978 1.00 0.00 C ATOM 0 HA PRO A 55 8.607 5.315 -3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.547 8.054 -3.975 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.217 7.413 -2.487 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.654 8.316 -4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.063 8.617 -3.298 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.320 6.685 -4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.064 6.513 -3.024 1.00 0.00 H new ATOM 765 N SER A 56 7.440 5.214 -5.606 1.00 0.00 N ATOM 766 CA SER A 56 6.685 5.137 -6.851 1.00 0.00 C ATOM 767 C SER A 56 5.217 4.823 -6.577 1.00 0.00 C ATOM 768 O SER A 56 4.865 4.208 -5.569 1.00 0.00 O ATOM 769 CB SER A 56 7.283 4.070 -7.770 1.00 0.00 C ATOM 770 OG SER A 56 8.681 3.952 -7.570 1.00 0.00 O ATOM 0 H SER A 56 7.080 4.622 -4.857 1.00 0.00 H new ATOM 0 HA SER A 56 6.746 6.107 -7.345 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.803 3.110 -7.579 1.00 0.00 H new ATOM 0 HB3 SER A 56 7.081 4.326 -8.810 1.00 0.00 H new ATOM 0 HG SER A 56 9.040 3.263 -8.167 1.00 0.00 H new ATOM 776 N PRO A 57 4.339 5.254 -7.494 1.00 0.00 N ATOM 777 CA PRO A 57 2.895 5.030 -7.375 1.00 0.00 C ATOM 778 C PRO A 57 2.518 3.565 -7.561 1.00 0.00 C ATOM 779 O PRO A 57 1.341 3.206 -7.521 1.00 0.00 O ATOM 780 CB PRO A 57 2.310 5.880 -8.505 1.00 0.00 C ATOM 781 CG PRO A 57 3.408 5.986 -9.507 1.00 0.00 C ATOM 782 CD PRO A 57 4.688 5.993 -8.719 1.00 0.00 C ATOM 0 HA PRO A 57 2.522 5.296 -6.386 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.425 5.411 -8.936 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.007 6.863 -8.145 1.00 0.00 H new ATOM 0 HG2 PRO A 57 3.383 5.148 -10.203 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.309 6.896 -10.099 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.498 5.508 -9.264 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.017 7.008 -8.496 1.00 0.00 H new ATOM 790 N VAL A 58 3.525 2.720 -7.763 1.00 0.00 N ATOM 791 CA VAL A 58 3.299 1.293 -7.953 1.00 0.00 C ATOM 792 C VAL A 58 4.425 0.471 -7.336 1.00 0.00 C ATOM 793 O VAL A 58 5.580 0.568 -7.754 1.00 0.00 O ATOM 794 CB VAL A 58 3.178 0.938 -9.447 1.00 0.00 C ATOM 795 CG1 VAL A 58 3.070 -0.568 -9.631 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.984 1.646 -10.068 1.00 0.00 C ATOM 0 H VAL A 58 4.505 3.000 -7.799 1.00 0.00 H new ATOM 0 HA VAL A 58 2.361 1.052 -7.453 1.00 0.00 H new ATOM 0 HB VAL A 58 4.079 1.279 -9.957 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.985 -0.800 -10.693 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.960 -1.049 -9.224 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.187 -0.936 -9.108 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.914 1.384 -11.124 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.072 1.338 -9.556 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.109 2.724 -9.970 1.00 0.00 H new ATOM 806 N LEU A 59 4.083 -0.338 -6.340 1.00 0.00 N ATOM 807 CA LEU A 59 5.065 -1.179 -5.664 1.00 0.00 C ATOM 808 C LEU A 59 4.613 -2.635 -5.643 1.00 0.00 C ATOM 809 O LEU A 59 3.703 -3.002 -4.898 1.00 0.00 O ATOM 810 CB LEU A 59 5.294 -0.683 -4.236 1.00 0.00 C ATOM 811 CG LEU A 59 5.803 -1.723 -3.237 1.00 0.00 C ATOM 812 CD1 LEU A 59 7.153 -2.268 -3.677 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.897 -1.122 -1.842 1.00 0.00 C ATOM 0 H LEU A 59 3.132 -0.430 -5.982 1.00 0.00 H new ATOM 0 HA LEU A 59 6.002 -1.117 -6.218 1.00 0.00 H new ATOM 0 HB2 LEU A 59 6.008 0.140 -4.269 1.00 0.00 H new ATOM 0 HB3 LEU A 59 4.356 -0.276 -3.859 1.00 0.00 H new ATOM 0 HG LEU A 59 5.092 -2.549 -3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.500 -3.007 -2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.055 -2.736 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.873 -1.452 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.261 -1.876 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.586 -0.278 -1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.911 -0.781 -1.526 1.00 0.00 H new ATOM 825 N ILE A 60 5.254 -3.461 -6.463 1.00 0.00 N ATOM 826 CA ILE A 60 4.920 -4.878 -6.535 1.00 0.00 C ATOM 827 C ILE A 60 5.830 -5.704 -5.633 1.00 0.00 C ATOM 828 O ILE A 60 7.033 -5.453 -5.549 1.00 0.00 O ATOM 829 CB ILE A 60 5.025 -5.408 -7.977 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.125 -4.596 -8.910 1.00 0.00 C ATOM 831 CG2 ILE A 60 4.655 -6.883 -8.027 1.00 0.00 C ATOM 832 CD1 ILE A 60 4.802 -3.375 -9.491 1.00 0.00 C ATOM 0 H ILE A 60 6.008 -3.173 -7.087 1.00 0.00 H new ATOM 0 HA ILE A 60 3.889 -4.977 -6.195 1.00 0.00 H new ATOM 0 HB ILE A 60 6.056 -5.300 -8.313 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.788 -5.237 -9.725 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.236 -4.283 -8.362 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.734 -7.243 -9.053 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.334 -7.450 -7.390 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.632 -7.014 -7.674 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.105 -2.848 -10.142 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.115 -2.713 -8.683 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.675 -3.682 -10.067 1.00 0.00 H new ATOM 844 N LEU A 61 5.249 -6.692 -4.961 1.00 0.00 N ATOM 845 CA LEU A 61 6.009 -7.558 -4.066 1.00 0.00 C ATOM 846 C LEU A 61 5.869 -9.021 -4.475 1.00 0.00 C ATOM 847 O LEU A 61 5.157 -9.802 -3.843 1.00 0.00 O ATOM 848 CB LEU A 61 5.536 -7.373 -2.623 1.00 0.00 C ATOM 849 CG LEU A 61 6.590 -7.593 -1.537 1.00 0.00 C ATOM 850 CD1 LEU A 61 7.639 -6.493 -1.581 1.00 0.00 C ATOM 851 CD2 LEU A 61 5.938 -7.656 -0.164 1.00 0.00 C ATOM 0 H LEU A 61 4.255 -6.913 -5.019 1.00 0.00 H new ATOM 0 HA LEU A 61 7.060 -7.279 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.141 -6.363 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.709 -8.059 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 61 7.084 -8.546 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.381 -6.666 -0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.129 -6.496 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.160 -5.527 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.704 -7.813 0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.417 -6.720 0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.226 -8.481 -0.137 1.00 0.00 H new ATOM 863 N PRO A 62 6.564 -9.402 -5.556 1.00 0.00 N ATOM 864 CA PRO A 62 6.536 -10.774 -6.073 1.00 0.00 C ATOM 865 C PRO A 62 7.247 -11.756 -5.148 1.00 0.00 C ATOM 866 O PRO A 62 8.154 -11.378 -4.406 1.00 0.00 O ATOM 867 CB PRO A 62 7.276 -10.665 -7.408 1.00 0.00 C ATOM 868 CG PRO A 62 8.169 -9.483 -7.252 1.00 0.00 C ATOM 869 CD PRO A 62 7.433 -8.523 -6.358 1.00 0.00 C ATOM 0 HA PRO A 62 5.519 -11.155 -6.164 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.849 -11.568 -7.618 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.580 -10.529 -8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.124 -9.771 -6.813 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.386 -9.028 -8.218 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.118 -7.953 -5.730 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.853 -7.801 -6.934 1.00 0.00 H new ATOM 877 N GLU A 63 6.830 -13.017 -5.199 1.00 0.00 N ATOM 878 CA GLU A 63 7.428 -14.053 -4.364 1.00 0.00 C ATOM 879 C GLU A 63 7.189 -13.765 -2.885 1.00 0.00 C ATOM 880 O GLU A 63 8.128 -13.727 -2.089 1.00 0.00 O ATOM 881 CB GLU A 63 8.930 -14.156 -4.639 1.00 0.00 C ATOM 882 CG GLU A 63 9.282 -15.143 -5.739 1.00 0.00 C ATOM 883 CD GLU A 63 10.735 -15.573 -5.694 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.600 -14.785 -6.129 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.007 -16.698 -5.225 1.00 0.00 O ATOM 0 H GLU A 63 6.081 -13.346 -5.809 1.00 0.00 H new ATOM 0 HA GLU A 63 6.954 -15.003 -4.612 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.309 -13.171 -4.912 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.439 -14.451 -3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.644 -16.022 -5.651 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.070 -14.692 -6.708 1.00 0.00 H new ATOM 892 N ILE A 64 5.926 -13.563 -2.524 1.00 0.00 N ATOM 893 CA ILE A 64 5.563 -13.279 -1.142 1.00 0.00 C ATOM 894 C ILE A 64 5.552 -14.553 -0.304 1.00 0.00 C ATOM 895 O ILE A 64 5.266 -15.638 -0.808 1.00 0.00 O ATOM 896 CB ILE A 64 4.181 -12.605 -1.049 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.316 -11.091 -1.218 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.517 -12.938 0.279 1.00 0.00 C ATOM 899 CD1 ILE A 64 3.039 -10.417 -1.670 1.00 0.00 C ATOM 0 H ILE A 64 5.137 -13.591 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 64 6.318 -12.596 -0.752 1.00 0.00 H new ATOM 0 HB ILE A 64 3.552 -12.987 -1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.632 -10.655 -0.270 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.103 -10.883 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.541 -12.454 0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.392 -14.018 0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.142 -12.581 1.098 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.209 -9.345 -1.769 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.733 -10.826 -2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.254 -10.594 -0.934 1.00 0.00 H new ATOM 911 N GLY A 65 5.864 -14.413 0.981 1.00 0.00 N ATOM 912 CA GLY A 65 5.882 -15.560 1.870 1.00 0.00 C ATOM 913 C GLY A 65 5.578 -15.186 3.307 1.00 0.00 C ATOM 914 O GLY A 65 4.877 -14.211 3.582 1.00 0.00 O ATOM 0 H GLY A 65 6.105 -13.525 1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.152 -16.293 1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 65 6.861 -16.038 1.822 1.00 0.00 H new ATOM 918 N PRO A 66 6.111 -15.973 4.253 1.00 0.00 N ATOM 919 CA PRO A 66 5.905 -15.739 5.685 1.00 0.00 C ATOM 920 C PRO A 66 6.627 -14.490 6.179 1.00 0.00 C ATOM 921 O PRO A 66 6.111 -13.756 7.021 1.00 0.00 O ATOM 922 CB PRO A 66 6.495 -16.992 6.338 1.00 0.00 C ATOM 923 CG PRO A 66 7.499 -17.491 5.358 1.00 0.00 C ATOM 924 CD PRO A 66 6.956 -17.151 3.998 1.00 0.00 C ATOM 0 HA PRO A 66 4.855 -15.572 5.923 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.959 -16.758 7.296 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.724 -17.739 6.531 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.469 -17.021 5.519 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.645 -18.566 5.462 1.00 0.00 H new ATOM 0 HD2 PRO A 66 7.755 -16.927 3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.380 -17.975 3.578 1.00 0.00 H new ATOM 932 N GLN A 67 7.824 -14.257 5.649 1.00 0.00 N ATOM 933 CA GLN A 67 8.617 -13.096 6.037 1.00 0.00 C ATOM 934 C GLN A 67 8.024 -11.814 5.461 1.00 0.00 C ATOM 935 O GLN A 67 8.198 -10.732 6.022 1.00 0.00 O ATOM 936 CB GLN A 67 10.063 -13.259 5.566 1.00 0.00 C ATOM 937 CG GLN A 67 10.221 -13.199 4.055 1.00 0.00 C ATOM 938 CD GLN A 67 11.627 -13.538 3.602 1.00 0.00 C ATOM 939 OE1 GLN A 67 12.366 -14.234 4.299 1.00 0.00 O ATOM 940 NE2 GLN A 67 12.005 -13.047 2.427 1.00 0.00 N ATOM 0 H GLN A 67 8.265 -14.856 4.951 1.00 0.00 H new ATOM 0 HA GLN A 67 8.602 -13.025 7.125 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.674 -12.478 6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.448 -14.213 5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.517 -13.891 3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.962 -12.200 3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.360 -12.475 1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.940 -13.242 2.070 1.00 0.00 H new ATOM 949 N ASP A 68 7.324 -11.944 4.340 1.00 0.00 N ATOM 950 CA ASP A 68 6.704 -10.796 3.688 1.00 0.00 C ATOM 951 C ASP A 68 5.528 -10.276 4.508 1.00 0.00 C ATOM 952 O ASP A 68 5.256 -9.075 4.527 1.00 0.00 O ATOM 953 CB ASP A 68 6.234 -11.173 2.282 1.00 0.00 C ATOM 954 CG ASP A 68 7.368 -11.672 1.408 1.00 0.00 C ATOM 955 OD1 ASP A 68 7.976 -12.706 1.757 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.647 -11.030 0.374 1.00 0.00 O ATOM 0 H ASP A 68 7.171 -12.833 3.863 1.00 0.00 H new ATOM 0 HA ASP A 68 7.450 -10.005 3.613 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.467 -11.944 2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.771 -10.305 1.812 1.00 0.00 H new ATOM 961 N GLN A 69 4.834 -11.186 5.183 1.00 0.00 N ATOM 962 CA GLN A 69 3.686 -10.818 6.003 1.00 0.00 C ATOM 963 C GLN A 69 3.989 -9.580 6.840 1.00 0.00 C ATOM 964 O GLN A 69 5.088 -9.433 7.373 1.00 0.00 O ATOM 965 CB GLN A 69 3.290 -11.981 6.915 1.00 0.00 C ATOM 966 CG GLN A 69 2.759 -13.191 6.163 1.00 0.00 C ATOM 967 CD GLN A 69 2.399 -14.339 7.085 1.00 0.00 C ATOM 968 OE1 GLN A 69 1.231 -14.705 7.213 1.00 0.00 O ATOM 969 NE2 GLN A 69 3.404 -14.914 7.735 1.00 0.00 N ATOM 0 H GLN A 69 5.047 -12.184 5.178 1.00 0.00 H new ATOM 0 HA GLN A 69 2.854 -10.589 5.337 1.00 0.00 H new ATOM 0 HB2 GLN A 69 4.157 -12.281 7.504 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.530 -11.638 7.618 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.878 -12.900 5.590 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.509 -13.527 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 69 4.358 -14.579 7.599 1.00 0.00 H new ATOM 0 HE22 GLN A 69 3.222 -15.691 8.370 1.00 0.00 H new ATOM 978 N GLY A 70 3.006 -8.691 6.950 1.00 0.00 N ATOM 979 CA GLY A 70 3.189 -7.476 7.723 1.00 0.00 C ATOM 980 C GLY A 70 2.099 -6.455 7.464 1.00 0.00 C ATOM 981 O GLY A 70 0.956 -6.814 7.179 1.00 0.00 O ATOM 0 H GLY A 70 2.087 -8.790 6.518 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.206 -7.723 8.784 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.158 -7.038 7.482 1.00 0.00 H new ATOM 985 N THR A 71 2.451 -5.177 7.565 1.00 0.00 N ATOM 986 CA THR A 71 1.494 -4.101 7.342 1.00 0.00 C ATOM 987 C THR A 71 2.137 -2.940 6.593 1.00 0.00 C ATOM 988 O THR A 71 3.035 -2.275 7.110 1.00 0.00 O ATOM 989 CB THR A 71 0.914 -3.581 8.671 1.00 0.00 C ATOM 990 OG1 THR A 71 0.995 -4.601 9.673 1.00 0.00 O ATOM 991 CG2 THR A 71 -0.534 -3.147 8.497 1.00 0.00 C ATOM 0 H THR A 71 3.392 -4.862 7.800 1.00 0.00 H new ATOM 0 HA THR A 71 0.686 -4.516 6.739 1.00 0.00 H new ATOM 0 HB THR A 71 1.500 -2.717 8.984 1.00 0.00 H new ATOM 0 HG1 THR A 71 0.626 -4.262 10.515 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.922 -2.784 9.449 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.588 -2.350 7.755 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.131 -3.996 8.162 1.00 0.00 H new ATOM 999 N TYR A 72 1.672 -2.700 5.372 1.00 0.00 N ATOM 1000 CA TYR A 72 2.204 -1.619 4.550 1.00 0.00 C ATOM 1001 C TYR A 72 1.267 -0.415 4.561 1.00 0.00 C ATOM 1002 O TYR A 72 0.119 -0.511 4.993 1.00 0.00 O ATOM 1003 CB TYR A 72 2.417 -2.099 3.114 1.00 0.00 C ATOM 1004 CG TYR A 72 3.347 -3.287 3.005 1.00 0.00 C ATOM 1005 CD1 TYR A 72 2.957 -4.543 3.454 1.00 0.00 C ATOM 1006 CD2 TYR A 72 4.614 -3.153 2.451 1.00 0.00 C ATOM 1007 CE1 TYR A 72 3.804 -5.630 3.357 1.00 0.00 C ATOM 1008 CE2 TYR A 72 5.467 -4.236 2.348 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.057 -5.472 2.803 1.00 0.00 C ATOM 1010 OH TYR A 72 5.902 -6.553 2.703 1.00 0.00 O ATOM 0 H TYR A 72 0.928 -3.239 4.929 1.00 0.00 H new ATOM 0 HA TYR A 72 3.163 -1.315 4.971 1.00 0.00 H new ATOM 0 HB2 TYR A 72 1.452 -2.362 2.681 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.819 -1.278 2.521 1.00 0.00 H new ATOM 0 HD1 TYR A 72 1.975 -4.671 3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.938 -2.186 2.095 1.00 0.00 H new ATOM 0 HE1 TYR A 72 3.486 -6.599 3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.449 -4.115 1.914 1.00 0.00 H new ATOM 0 HH TYR A 72 5.572 -7.280 3.272 1.00 0.00 H new ATOM 1020 N SER A 73 1.767 0.720 4.082 1.00 0.00 N ATOM 1021 CA SER A 73 0.977 1.945 4.039 1.00 0.00 C ATOM 1022 C SER A 73 1.674 3.011 3.199 1.00 0.00 C ATOM 1023 O SER A 73 2.889 3.191 3.286 1.00 0.00 O ATOM 1024 CB SER A 73 0.737 2.472 5.455 1.00 0.00 C ATOM 1025 OG SER A 73 -0.069 3.638 5.436 1.00 0.00 O ATOM 0 H SER A 73 2.715 0.817 3.718 1.00 0.00 H new ATOM 0 HA SER A 73 0.017 1.713 3.578 1.00 0.00 H new ATOM 0 HB2 SER A 73 0.254 1.702 6.056 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.692 2.694 5.930 1.00 0.00 H new ATOM 0 HG SER A 73 -1.015 3.382 5.445 1.00 0.00 H new ATOM 1031 N CYS A 74 0.895 3.716 2.385 1.00 0.00 N ATOM 1032 CA CYS A 74 1.435 4.765 1.528 1.00 0.00 C ATOM 1033 C CYS A 74 1.136 6.146 2.104 1.00 0.00 C ATOM 1034 O CYS A 74 0.008 6.434 2.503 1.00 0.00 O ATOM 1035 CB CYS A 74 0.850 4.651 0.119 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.777 5.446 -0.078 1.00 0.00 S ATOM 0 H CYS A 74 -0.112 3.580 2.301 1.00 0.00 H new ATOM 0 HA CYS A 74 2.516 4.638 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.548 5.096 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.761 3.596 -0.141 1.00 0.00 H new ATOM 1041 N VAL A 75 2.157 6.997 2.145 1.00 0.00 N ATOM 1042 CA VAL A 75 2.004 8.349 2.671 1.00 0.00 C ATOM 1043 C VAL A 75 2.197 9.390 1.574 1.00 0.00 C ATOM 1044 O VAL A 75 3.175 9.349 0.829 1.00 0.00 O ATOM 1045 CB VAL A 75 3.007 8.625 3.807 1.00 0.00 C ATOM 1046 CG1 VAL A 75 2.914 10.074 4.260 1.00 0.00 C ATOM 1047 CG2 VAL A 75 2.765 7.677 4.972 1.00 0.00 C ATOM 0 H VAL A 75 3.098 6.774 1.821 1.00 0.00 H new ATOM 0 HA VAL A 75 0.990 8.423 3.065 1.00 0.00 H new ATOM 0 HB VAL A 75 4.015 8.451 3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 75 3.630 10.251 5.063 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.140 10.733 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 75 1.906 10.278 4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 75 3.482 7.886 5.766 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.753 7.818 5.351 1.00 0.00 H new ATOM 0 HG23 VAL A 75 2.886 6.648 4.635 1.00 0.00 H new ATOM 1057 N ALA A 76 1.256 10.324 1.481 1.00 0.00 N ATOM 1058 CA ALA A 76 1.323 11.378 0.477 1.00 0.00 C ATOM 1059 C ALA A 76 1.732 12.707 1.103 1.00 0.00 C ATOM 1060 O ALA A 76 1.135 13.155 2.083 1.00 0.00 O ATOM 1061 CB ALA A 76 -0.016 11.517 -0.233 1.00 0.00 C ATOM 0 H ALA A 76 0.438 10.372 2.089 1.00 0.00 H new ATOM 0 HA ALA A 76 2.083 11.101 -0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 76 0.049 12.308 -0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -0.268 10.576 -0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -0.789 11.767 0.494 1.00 0.00 H new ATOM 1177 N GLU A 85 -1.224 9.543 5.967 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.926 8.124 5.811 1.00 0.00 C ATOM 1179 C GLU A 85 -2.189 7.336 5.476 1.00 0.00 C ATOM 1180 O GLU A 85 -3.138 7.302 6.258 1.00 0.00 O ATOM 1181 CB GLU A 85 -0.289 7.570 7.087 1.00 0.00 C ATOM 1182 CG GLU A 85 0.242 6.154 6.937 1.00 0.00 C ATOM 1183 CD GLU A 85 0.758 5.583 8.244 1.00 0.00 C ATOM 1184 OE1 GLU A 85 1.563 6.264 8.912 1.00 0.00 O ATOM 1185 OE2 GLU A 85 0.355 4.455 8.598 1.00 0.00 O ATOM 0 HA GLU A 85 -0.222 8.016 4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 85 0.528 8.225 7.389 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -1.027 7.589 7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -0.550 5.512 6.552 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.045 6.147 6.200 1.00 0.00 H new ATOM 1192 N SER A 86 -2.192 6.703 4.307 1.00 0.00 N ATOM 1193 CA SER A 86 -3.339 5.918 3.865 1.00 0.00 C ATOM 1194 C SER A 86 -3.537 4.696 4.757 1.00 0.00 C ATOM 1195 O SER A 86 -2.612 4.255 5.438 1.00 0.00 O ATOM 1196 CB SER A 86 -3.154 5.479 2.412 1.00 0.00 C ATOM 1197 OG SER A 86 -2.086 4.555 2.291 1.00 0.00 O ATOM 0 H SER A 86 -1.413 6.718 3.649 1.00 0.00 H new ATOM 0 HA SER A 86 -4.227 6.546 3.936 1.00 0.00 H new ATOM 0 HB2 SER A 86 -4.075 5.025 2.046 1.00 0.00 H new ATOM 0 HB3 SER A 86 -2.958 6.351 1.788 1.00 0.00 H new ATOM 0 HG SER A 86 -1.326 4.989 1.850 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.751 4.155 4.747 1.00 0.00 N ATOM 1204 CA ARG A 87 -5.072 2.985 5.556 1.00 0.00 C ATOM 1205 C ARG A 87 -3.936 1.968 5.515 1.00 0.00 C ATOM 1206 O ARG A 87 -3.258 1.819 4.499 1.00 0.00 O ATOM 1207 CB ARG A 87 -6.368 2.338 5.062 1.00 0.00 C ATOM 1208 CG ARG A 87 -7.614 2.868 5.752 1.00 0.00 C ATOM 1209 CD ARG A 87 -7.954 2.055 6.991 1.00 0.00 C ATOM 1210 NE ARG A 87 -9.370 2.151 7.338 1.00 0.00 N ATOM 1211 CZ ARG A 87 -10.018 1.229 8.041 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -9.382 0.149 8.470 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -11.307 1.388 8.316 1.00 0.00 N ATOM 0 H ARG A 87 -5.528 4.508 4.188 1.00 0.00 H new ATOM 0 HA ARG A 87 -5.207 3.312 6.587 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.460 2.502 3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -6.308 1.261 5.216 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.461 3.911 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -8.454 2.843 5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.692 1.010 6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -7.351 2.403 7.830 1.00 0.00 H new ATOM 0 HE ARG A 87 -9.889 2.971 7.023 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -8.392 0.024 8.261 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -9.883 -0.557 9.010 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -11.800 2.218 7.987 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -11.804 0.680 8.856 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.733 1.271 6.629 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.680 0.267 6.720 1.00 0.00 C ATOM 1229 C ALA A 88 -3.147 -1.072 6.159 1.00 0.00 C ATOM 1230 O ALA A 88 -4.169 -1.611 6.583 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.227 0.107 8.164 1.00 0.00 C ATOM 0 H ALA A 88 -4.284 1.383 7.480 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.835 0.607 6.121 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.440 -0.646 8.217 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.844 1.059 8.533 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -3.072 -0.207 8.778 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.393 -1.603 5.202 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.730 -2.879 4.582 1.00 0.00 C ATOM 1239 C VAL A 89 -1.913 -4.016 5.186 1.00 0.00 C ATOM 1240 O VAL A 89 -0.691 -4.056 5.050 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.494 -2.844 3.061 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -1.025 -2.592 2.754 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -2.966 -4.140 2.419 1.00 0.00 C ATOM 0 H VAL A 89 -1.544 -1.169 4.839 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.789 -3.054 4.774 1.00 0.00 H new ATOM 0 HB VAL A 89 -3.075 -2.023 2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -0.877 -2.571 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -0.723 -1.635 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -0.421 -3.389 3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -2.792 -4.098 1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -2.414 -4.979 2.844 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -4.031 -4.273 2.609 1.00 0.00 H new ATOM 1253 N SER A 90 -2.598 -4.939 5.854 1.00 0.00 N ATOM 1254 CA SER A 90 -1.936 -6.076 6.483 1.00 0.00 C ATOM 1255 C SER A 90 -1.866 -7.261 5.525 1.00 0.00 C ATOM 1256 O SER A 90 -2.847 -7.981 5.338 1.00 0.00 O ATOM 1257 CB SER A 90 -2.674 -6.481 7.760 1.00 0.00 C ATOM 1258 OG SER A 90 -4.011 -6.858 7.479 1.00 0.00 O ATOM 0 H SER A 90 -3.611 -4.922 5.973 1.00 0.00 H new ATOM 0 HA SER A 90 -0.920 -5.777 6.739 1.00 0.00 H new ATOM 0 HB2 SER A 90 -2.152 -7.310 8.238 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.668 -5.651 8.466 1.00 0.00 H new ATOM 0 HG SER A 90 -4.042 -7.341 6.627 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.699 -7.457 4.921 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.499 -8.555 3.983 1.00 0.00 C ATOM 1266 C ILE A 91 -0.236 -9.865 4.718 1.00 0.00 C ATOM 1267 O ILE A 91 0.741 -9.988 5.457 1.00 0.00 O ATOM 1268 CB ILE A 91 0.673 -8.272 3.025 1.00 0.00 C ATOM 1269 CG1 ILE A 91 0.420 -6.982 2.242 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.876 -9.443 2.076 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -0.886 -6.984 1.480 1.00 0.00 C ATOM 0 H ILE A 91 0.123 -6.870 5.064 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.417 -8.645 3.403 1.00 0.00 H new ATOM 0 HB ILE A 91 1.582 -8.145 3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 91 0.426 -6.140 2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 91 1.240 -6.825 1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.708 -9.228 1.405 1.00 0.00 H new ATOM 0 HG22 ILE A 91 1.096 -10.343 2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.031 -9.599 1.491 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -0.999 -6.039 0.949 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -0.888 -7.805 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -1.714 -7.109 2.178 1.00 0.00 H new ATOM 1283 N SER A 92 -1.113 -10.842 4.509 1.00 0.00 N ATOM 1284 CA SER A 92 -0.976 -12.143 5.153 1.00 0.00 C ATOM 1285 C SER A 92 -1.108 -13.270 4.134 1.00 0.00 C ATOM 1286 O SER A 92 -1.531 -13.049 2.999 1.00 0.00 O ATOM 1287 CB SER A 92 -2.030 -12.306 6.250 1.00 0.00 C ATOM 1288 OG SER A 92 -1.952 -11.251 7.193 1.00 0.00 O ATOM 0 H SER A 92 -1.926 -10.757 3.899 1.00 0.00 H new ATOM 0 HA SER A 92 0.016 -12.196 5.601 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.024 -12.326 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 92 -1.888 -13.261 6.756 1.00 0.00 H new ATOM 0 HG SER A 92 -2.637 -11.377 7.883 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.744 -14.479 4.548 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.823 -15.642 3.673 1.00 0.00 C ATOM 1296 C ILE A 93 -2.162 -16.355 3.825 1.00 0.00 C ATOM 1297 O ILE A 93 -2.642 -16.563 4.939 1.00 0.00 O ATOM 1298 CB ILE A 93 0.314 -16.641 3.960 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.674 -15.963 3.785 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.198 -17.852 3.046 1.00 0.00 C ATOM 1301 CD1 ILE A 93 2.831 -16.784 4.311 1.00 0.00 C ATOM 0 H ILE A 93 -0.391 -14.679 5.484 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.724 -15.275 2.651 1.00 0.00 H new ATOM 0 HB ILE A 93 0.228 -16.980 4.992 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.836 -15.759 2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.660 -15.001 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.008 -18.549 3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.759 -18.345 3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.262 -17.531 2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.763 -16.242 4.154 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.693 -16.966 5.377 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.872 -17.736 3.782 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.758 -16.729 2.698 1.00 0.00 N ATOM 1314 CA ILE A 94 -4.040 -17.423 2.706 1.00 0.00 C ATOM 1315 C ILE A 94 -3.848 -18.935 2.663 1.00 0.00 C ATOM 1316 O ILE A 94 -2.937 -19.435 2.005 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.920 -16.994 1.517 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -5.164 -15.484 1.553 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -6.240 -17.750 1.535 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.846 -14.952 0.312 1.00 0.00 C ATOM 0 H ILE A 94 -2.374 -16.563 1.768 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.540 -17.150 3.635 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.398 -17.236 0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.773 -15.243 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.210 -14.973 1.681 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.851 -17.436 0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -6.047 -18.821 1.466 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.769 -17.536 2.464 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.987 -13.875 0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.228 -15.161 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.816 -15.436 0.194 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.714 -19.656 3.367 1.00 0.00 N ATOM 1333 CA GLU A 95 -4.640 -21.112 3.408 1.00 0.00 C ATOM 1334 C GLU A 95 -5.764 -21.737 2.587 1.00 0.00 C ATOM 1335 O GLU A 95 -6.830 -22.074 3.102 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.713 -21.608 4.854 1.00 0.00 C ATOM 1337 CG GLU A 95 -3.384 -21.543 5.587 1.00 0.00 C ATOM 1338 CD GLU A 95 -3.482 -22.038 7.017 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -4.545 -21.840 7.641 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -2.496 -22.623 7.512 1.00 0.00 O ATOM 0 H GLU A 95 -5.475 -19.256 3.917 1.00 0.00 H new ATOM 0 HA GLU A 95 -3.686 -21.414 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -5.447 -21.013 5.397 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -5.071 -22.638 4.859 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -2.647 -22.140 5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -3.023 -20.515 5.586 1.00 0.00 H new