USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 465 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 Single : A 19 SER OG : rot 180:sc= 0.0427 USER MOD Single : A 20 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.019) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.196 USER MOD Single : A 28 LYS NZ :NH3+ -136:sc=-0.00283 (180deg=-1.37!) USER MOD Single : A 29 GLN :FLIP amide:sc= -5.91! C(o=-11!,f=-5.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.079) USER MOD Single : A 44 THR OG1 : rot 75:sc= 1.12 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0163 X(o=-0.016,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 169:sc= -0.335 (180deg=-0.395) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -147:sc= -4.91! USER MOD Single : A 64 THR OG1 : rot 96:sc= 1.15 USER MOD Single : A 66 GLN : amide:sc= -0.834 X(o=-0.83,f=-1.1) USER MOD Single : A 69 CYS SG : rot -91:sc= -1 USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -5.501 16.953 -3.336 1.00 0.00 N ATOM 185 CA ALA A 18 -5.866 17.633 -2.099 1.00 0.00 C ATOM 186 C ALA A 18 -4.635 18.013 -1.281 1.00 0.00 C ATOM 187 O ALA A 18 -3.850 17.147 -0.895 1.00 0.00 O ATOM 188 CB ALA A 18 -6.796 16.758 -1.273 1.00 0.00 C ATOM 0 HA ALA A 18 -6.384 18.554 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.061 17.277 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.700 16.547 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.294 15.821 -1.030 1.00 0.00 H new ATOM 194 N SER A 19 -4.469 19.309 -1.011 1.00 0.00 N ATOM 195 CA SER A 19 -3.331 19.785 -0.226 1.00 0.00 C ATOM 196 C SER A 19 -3.209 18.987 1.069 1.00 0.00 C ATOM 197 O SER A 19 -2.107 18.742 1.561 1.00 0.00 O ATOM 198 CB SER A 19 -3.484 21.275 0.087 1.00 0.00 C ATOM 199 OG SER A 19 -4.848 21.658 0.084 1.00 0.00 O ATOM 0 H SER A 19 -5.105 20.043 -1.323 1.00 0.00 H new ATOM 0 HA SER A 19 -2.424 19.643 -0.813 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.044 21.493 1.060 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.936 21.863 -0.649 1.00 0.00 H new ATOM 0 HG SER A 19 -4.920 22.614 0.288 1.00 0.00 H new ATOM 205 N HIS A 20 -4.353 18.567 1.597 1.00 0.00 N ATOM 206 CA HIS A 20 -4.398 17.770 2.819 1.00 0.00 C ATOM 207 C HIS A 20 -3.549 16.509 2.668 1.00 0.00 C ATOM 208 O HIS A 20 -3.059 15.951 3.651 1.00 0.00 O ATOM 209 CB HIS A 20 -5.841 17.392 3.156 1.00 0.00 C ATOM 210 CG HIS A 20 -6.120 17.341 4.625 1.00 0.00 C ATOM 211 ND1 HIS A 20 -7.391 17.205 5.145 1.00 0.00 N ATOM 212 CD2 HIS A 20 -5.286 17.407 5.691 1.00 0.00 C ATOM 213 CE1 HIS A 20 -7.326 17.191 6.466 1.00 0.00 C ATOM 214 NE2 HIS A 20 -6.059 17.312 6.820 1.00 0.00 N ATOM 0 H HIS A 20 -5.269 18.767 1.195 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.992 18.369 3.634 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.514 18.113 2.692 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.064 16.419 2.718 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.212 17.514 5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.165 17.097 7.140 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.711 17.332 7.779 1.00 0.00 H new ATOM 223 N ILE A 21 -3.346 16.094 1.420 1.00 0.00 N ATOM 224 CA ILE A 21 -2.523 14.931 1.126 1.00 0.00 C ATOM 225 C ILE A 21 -1.051 15.321 1.143 1.00 0.00 C ATOM 226 O ILE A 21 -0.203 14.580 1.643 1.00 0.00 O ATOM 227 CB ILE A 21 -2.870 14.323 -0.246 1.00 0.00 C ATOM 228 CG1 ILE A 21 -4.382 14.130 -0.374 1.00 0.00 C ATOM 229 CG2 ILE A 21 -2.144 13.000 -0.438 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.814 13.635 -1.738 1.00 0.00 C ATOM 0 H ILE A 21 -3.742 16.549 0.597 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.722 14.183 1.893 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.543 15.011 -1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.715 13.421 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.880 15.077 -0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.399 12.583 -1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.068 13.164 -0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.444 12.303 0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.898 13.521 -1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.512 14.355 -2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.344 12.673 -1.941 1.00 0.00 H new ATOM 242 N LEU A 22 -0.762 16.497 0.592 1.00 0.00 N ATOM 243 CA LEU A 22 0.599 17.009 0.533 1.00 0.00 C ATOM 244 C LEU A 22 1.136 17.294 1.931 1.00 0.00 C ATOM 245 O LEU A 22 2.299 17.036 2.217 1.00 0.00 O ATOM 246 CB LEU A 22 0.651 18.281 -0.316 1.00 0.00 C ATOM 247 CG LEU A 22 1.342 18.126 -1.671 1.00 0.00 C ATOM 248 CD1 LEU A 22 0.334 17.750 -2.744 1.00 0.00 C ATOM 249 CD2 LEU A 22 2.072 19.408 -2.045 1.00 0.00 C ATOM 0 H LEU A 22 -1.460 17.115 0.178 1.00 0.00 H new ATOM 0 HA LEU A 22 1.227 16.247 0.072 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.368 18.630 -0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.165 19.057 0.251 1.00 0.00 H new ATOM 0 HG LEU A 22 2.075 17.323 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.844 17.644 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.143 16.806 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.424 18.530 -2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.558 19.281 -3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.358 20.230 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.823 19.633 -1.288 1.00 0.00 H new ATOM 261 N THR A 23 0.281 17.826 2.801 1.00 0.00 N ATOM 262 CA THR A 23 0.686 18.137 4.170 1.00 0.00 C ATOM 263 C THR A 23 1.236 16.891 4.858 1.00 0.00 C ATOM 264 O THR A 23 2.266 16.937 5.529 1.00 0.00 O ATOM 265 CB THR A 23 -0.497 18.697 4.963 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.517 19.150 4.091 1.00 0.00 O ATOM 267 CG2 THR A 23 -0.119 19.851 5.866 1.00 0.00 C ATOM 0 H THR A 23 -0.690 18.050 2.585 1.00 0.00 H new ATOM 0 HA THR A 23 1.471 18.892 4.133 1.00 0.00 H new ATOM 0 HB THR A 23 -0.846 17.871 5.582 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.265 19.503 4.617 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.003 20.201 6.399 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.631 19.520 6.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.288 20.665 5.266 1.00 0.00 H new ATOM 275 N ALA A 24 0.542 15.776 4.665 1.00 0.00 N ATOM 276 CA ALA A 24 0.944 14.507 5.233 1.00 0.00 C ATOM 277 C ALA A 24 2.197 13.980 4.544 1.00 0.00 C ATOM 278 O ALA A 24 3.011 13.304 5.164 1.00 0.00 O ATOM 279 CB ALA A 24 -0.190 13.499 5.131 1.00 0.00 C ATOM 0 H ALA A 24 -0.313 15.732 4.110 1.00 0.00 H new ATOM 0 HA ALA A 24 1.177 14.659 6.287 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.127 12.550 5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.058 13.872 5.674 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.453 13.352 4.083 1.00 0.00 H new ATOM 285 N LEU A 25 2.376 14.313 3.263 1.00 0.00 N ATOM 286 CA LEU A 25 3.560 13.878 2.532 1.00 0.00 C ATOM 287 C LEU A 25 4.761 14.658 3.026 1.00 0.00 C ATOM 288 O LEU A 25 5.795 14.088 3.357 1.00 0.00 O ATOM 289 CB LEU A 25 3.374 14.090 1.027 1.00 0.00 C ATOM 290 CG LEU A 25 2.961 12.845 0.242 1.00 0.00 C ATOM 291 CD1 LEU A 25 2.601 13.214 -1.188 1.00 0.00 C ATOM 292 CD2 LEU A 25 4.077 11.810 0.263 1.00 0.00 C ATOM 0 H LEU A 25 1.722 14.876 2.719 1.00 0.00 H new ATOM 0 HA LEU A 25 3.717 12.814 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.620 14.863 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.307 14.469 0.611 1.00 0.00 H new ATOM 0 HG LEU A 25 2.081 12.412 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.309 12.316 -1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.772 13.921 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.464 13.669 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.767 10.930 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.974 12.233 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.290 11.525 1.293 1.00 0.00 H new ATOM 304 N ARG A 26 4.592 15.972 3.094 1.00 0.00 N ATOM 305 CA ARG A 26 5.616 16.862 3.573 1.00 0.00 C ATOM 306 C ARG A 26 6.084 16.407 4.951 1.00 0.00 C ATOM 307 O ARG A 26 7.197 16.723 5.374 1.00 0.00 O ATOM 308 CB ARG A 26 5.065 18.286 3.666 1.00 0.00 C ATOM 309 CG ARG A 26 6.134 19.335 3.927 1.00 0.00 C ATOM 310 CD ARG A 26 5.534 20.616 4.481 1.00 0.00 C ATOM 311 NE ARG A 26 4.673 20.365 5.635 1.00 0.00 N ATOM 312 CZ ARG A 26 3.823 21.258 6.135 1.00 0.00 C ATOM 313 NH1 ARG A 26 3.716 22.462 5.585 1.00 0.00 N ATOM 314 NH2 ARG A 26 3.079 20.948 7.187 1.00 0.00 N ATOM 0 H ARG A 26 3.732 16.443 2.814 1.00 0.00 H new ATOM 0 HA ARG A 26 6.456 16.847 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.549 18.528 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.323 18.329 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.867 18.941 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.666 19.552 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.335 21.297 4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.958 21.113 3.701 1.00 0.00 H new ATOM 0 HE ARG A 26 4.727 19.451 6.084 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.287 22.706 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.063 23.143 5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.158 20.025 7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.427 21.633 7.570 1.00 0.00 H new ATOM 328 N GLU A 27 5.201 15.695 5.670 1.00 0.00 N ATOM 329 CA GLU A 27 5.517 15.246 7.018 1.00 0.00 C ATOM 330 C GLU A 27 5.305 13.744 7.254 1.00 0.00 C ATOM 331 O GLU A 27 6.277 12.992 7.315 1.00 0.00 O ATOM 332 CB GLU A 27 4.690 16.043 8.030 1.00 0.00 C ATOM 333 CG GLU A 27 5.535 16.855 8.999 1.00 0.00 C ATOM 334 CD GLU A 27 6.471 17.816 8.293 1.00 0.00 C ATOM 335 OE1 GLU A 27 6.061 18.397 7.267 1.00 0.00 O ATOM 336 OE2 GLU A 27 7.614 17.986 8.765 1.00 0.00 O ATOM 0 H GLU A 27 4.275 15.425 5.337 1.00 0.00 H new ATOM 0 HA GLU A 27 6.584 15.424 7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.022 16.715 7.492 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.062 15.355 8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.879 17.416 9.665 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.118 16.177 9.622 1.00 0.00 H new ATOM 343 N LYS A 28 4.047 13.302 7.465 1.00 0.00 N ATOM 344 CA LYS A 28 3.826 11.879 7.776 1.00 0.00 C ATOM 345 C LYS A 28 2.601 11.207 7.123 1.00 0.00 C ATOM 346 O LYS A 28 1.702 10.755 7.834 1.00 0.00 O ATOM 347 CB LYS A 28 3.753 11.703 9.297 1.00 0.00 C ATOM 348 CG LYS A 28 5.057 11.226 9.914 1.00 0.00 C ATOM 349 CD LYS A 28 5.399 9.813 9.467 1.00 0.00 C ATOM 350 CE LYS A 28 6.900 9.578 9.458 1.00 0.00 C ATOM 351 NZ LYS A 28 7.621 10.616 8.670 1.00 0.00 N ATOM 0 H LYS A 28 3.207 13.880 7.428 1.00 0.00 H new ATOM 0 HA LYS A 28 4.680 11.366 7.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.471 12.653 9.752 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.965 10.989 9.535 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.863 11.903 9.633 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.980 11.257 11.001 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.921 9.094 10.133 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.997 9.639 8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.273 9.576 10.482 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.111 8.594 9.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.339 10.161 8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.944 11.128 8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.084 11.285 9.318 1.00 0.00 H new ATOM 365 N GLN A 29 2.581 11.063 5.804 1.00 0.00 N ATOM 366 CA GLN A 29 1.473 10.352 5.156 1.00 0.00 C ATOM 367 C GLN A 29 1.835 8.868 5.094 1.00 0.00 C ATOM 368 O GLN A 29 2.991 8.548 4.827 1.00 0.00 O ATOM 369 CB GLN A 29 1.198 10.896 3.748 1.00 0.00 C ATOM 370 CG GLN A 29 2.278 10.566 2.729 1.00 0.00 C ATOM 371 CD GLN A 29 1.754 9.757 1.560 1.00 0.00 C ATOM 372 OE1 GLN A 29 2.661 9.109 0.840 1.00 0.00 O flip ATOM 373 NE2 GLN A 29 0.550 9.714 1.308 1.00 0.00 N flip ATOM 0 H GLN A 29 3.297 11.417 5.170 1.00 0.00 H new ATOM 0 HA GLN A 29 0.562 10.500 5.735 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.247 10.496 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.087 11.979 3.805 1.00 0.00 H new ATOM 0 HG2 GLN A 29 2.715 11.492 2.357 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.077 10.011 3.220 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.111 10.229 1.889 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.214 9.164 0.518 1.00 0.00 H new ATOM 382 N ALA A 30 0.906 7.955 5.414 1.00 0.00 N ATOM 383 CA ALA A 30 1.240 6.535 5.430 1.00 0.00 C ATOM 384 C ALA A 30 0.859 5.790 4.148 1.00 0.00 C ATOM 385 O ALA A 30 -0.070 4.981 4.146 1.00 0.00 O ATOM 386 CB ALA A 30 0.586 5.865 6.627 1.00 0.00 C ATOM 0 H ALA A 30 -0.060 8.173 5.659 1.00 0.00 H new ATOM 0 HA ALA A 30 2.326 6.480 5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.839 4.805 6.634 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.945 6.330 7.545 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.496 5.979 6.562 1.00 0.00 H new ATOM 392 N PRO A 31 1.623 5.987 3.061 1.00 0.00 N ATOM 393 CA PRO A 31 1.429 5.281 1.788 1.00 0.00 C ATOM 394 C PRO A 31 1.867 3.832 1.931 1.00 0.00 C ATOM 395 O PRO A 31 2.324 3.208 0.974 1.00 0.00 O ATOM 396 CB PRO A 31 2.350 6.025 0.828 1.00 0.00 C ATOM 397 CG PRO A 31 3.461 6.478 1.702 1.00 0.00 C ATOM 398 CD PRO A 31 2.809 6.866 2.998 1.00 0.00 C ATOM 0 HA PRO A 31 0.392 5.265 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.706 5.376 0.028 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.843 6.865 0.354 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.193 5.684 1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.991 7.322 1.260 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.474 6.705 3.846 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.529 7.919 3.008 1.00 0.00 H new ATOM 406 N GLU A 32 1.648 3.274 3.117 1.00 0.00 N ATOM 407 CA GLU A 32 1.945 1.882 3.372 1.00 0.00 C ATOM 408 C GLU A 32 0.646 1.104 3.450 1.00 0.00 C ATOM 409 O GLU A 32 0.293 0.336 2.555 1.00 0.00 O ATOM 410 CB GLU A 32 2.734 1.741 4.675 1.00 0.00 C ATOM 411 CG GLU A 32 4.207 2.093 4.541 1.00 0.00 C ATOM 412 CD GLU A 32 4.886 2.279 5.882 1.00 0.00 C ATOM 413 OE1 GLU A 32 4.174 2.517 6.880 1.00 0.00 O ATOM 414 OE2 GLU A 32 6.131 2.189 5.936 1.00 0.00 O ATOM 0 H GLU A 32 1.263 3.775 3.918 1.00 0.00 H new ATOM 0 HA GLU A 32 2.555 1.483 2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.284 2.383 5.433 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.646 0.715 5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.716 1.305 3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.306 3.008 3.958 1.00 0.00 H new ATOM 421 N LEU A 33 -0.075 1.354 4.540 1.00 0.00 N ATOM 422 CA LEU A 33 -1.365 0.735 4.783 1.00 0.00 C ATOM 423 C LEU A 33 -2.450 1.800 4.947 1.00 0.00 C ATOM 424 O LEU A 33 -3.637 1.509 4.802 1.00 0.00 O ATOM 425 CB LEU A 33 -1.316 -0.167 6.023 1.00 0.00 C ATOM 426 CG LEU A 33 -0.474 0.351 7.196 1.00 0.00 C ATOM 427 CD1 LEU A 33 1.011 0.285 6.867 1.00 0.00 C ATOM 428 CD2 LEU A 33 -0.881 1.769 7.568 1.00 0.00 C ATOM 0 H LEU A 33 0.223 1.993 5.277 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.609 0.117 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.336 -0.324 6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.928 -1.141 5.725 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.660 -0.293 8.056 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.588 0.657 7.713 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.293 -0.748 6.662 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.217 0.898 5.990 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.271 2.116 8.402 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.732 2.427 6.712 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.932 1.782 7.857 1.00 0.00 H new ATOM 440 N SER A 34 -2.042 3.033 5.270 1.00 0.00 N ATOM 441 CA SER A 34 -2.990 4.116 5.469 1.00 0.00 C ATOM 442 C SER A 34 -3.619 4.551 4.155 1.00 0.00 C ATOM 443 O SER A 34 -4.780 4.963 4.129 1.00 0.00 O ATOM 444 CB SER A 34 -2.308 5.307 6.139 1.00 0.00 C ATOM 445 OG SER A 34 -3.262 6.227 6.639 1.00 0.00 O ATOM 0 H SER A 34 -1.065 3.297 5.397 1.00 0.00 H new ATOM 0 HA SER A 34 -3.782 3.745 6.119 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.675 4.956 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.657 5.807 5.422 1.00 0.00 H new ATOM 0 HG SER A 34 -2.800 6.979 7.064 1.00 0.00 H new ATOM 451 N LEU A 35 -2.864 4.473 3.061 1.00 0.00 N ATOM 452 CA LEU A 35 -3.399 4.881 1.767 1.00 0.00 C ATOM 453 C LEU A 35 -4.318 3.795 1.209 1.00 0.00 C ATOM 454 O LEU A 35 -4.313 2.663 1.694 1.00 0.00 O ATOM 455 CB LEU A 35 -2.260 5.190 0.792 1.00 0.00 C ATOM 456 CG LEU A 35 -1.666 6.605 0.898 1.00 0.00 C ATOM 457 CD1 LEU A 35 -2.659 7.648 0.416 1.00 0.00 C ATOM 458 CD2 LEU A 35 -1.237 6.912 2.325 1.00 0.00 C ATOM 0 H LEU A 35 -1.901 4.138 3.044 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.986 5.790 1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.461 4.466 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.625 5.043 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.785 6.641 0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.215 8.640 0.501 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.915 7.453 -0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.561 7.601 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.821 7.918 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.101 6.846 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.482 6.192 2.641 1.00 0.00 H new ATOM 470 N SER A 36 -5.118 4.140 0.201 1.00 0.00 N ATOM 471 CA SER A 36 -6.041 3.205 -0.401 1.00 0.00 C ATOM 472 C SER A 36 -5.572 2.816 -1.798 1.00 0.00 C ATOM 473 O SER A 36 -4.397 2.953 -2.136 1.00 0.00 O ATOM 474 CB SER A 36 -7.444 3.815 -0.458 1.00 0.00 C ATOM 475 OG SER A 36 -7.618 4.788 0.560 1.00 0.00 O ATOM 0 H SER A 36 -5.138 5.072 -0.213 1.00 0.00 H new ATOM 0 HA SER A 36 -6.075 2.304 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.606 4.272 -1.434 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.191 3.029 -0.346 1.00 0.00 H new ATOM 0 HG SER A 36 -8.521 5.164 0.502 1.00 0.00 H new ATOM 481 N SER A 37 -6.498 2.320 -2.594 1.00 0.00 N ATOM 482 CA SER A 37 -6.196 1.887 -3.953 1.00 0.00 C ATOM 483 C SER A 37 -5.664 3.034 -4.810 1.00 0.00 C ATOM 484 O SER A 37 -4.551 2.961 -5.328 1.00 0.00 O ATOM 485 CB SER A 37 -7.445 1.291 -4.605 1.00 0.00 C ATOM 486 OG SER A 37 -7.100 0.392 -5.646 1.00 0.00 O ATOM 0 H SER A 37 -7.475 2.204 -2.325 1.00 0.00 H new ATOM 0 HA SER A 37 -5.417 1.127 -3.889 1.00 0.00 H new ATOM 0 HB2 SER A 37 -8.038 0.771 -3.853 1.00 0.00 H new ATOM 0 HB3 SER A 37 -8.068 2.092 -5.004 1.00 0.00 H new ATOM 0 HG SER A 37 -7.916 0.024 -6.045 1.00 0.00 H new ATOM 492 N GLN A 38 -6.459 4.090 -4.966 1.00 0.00 N ATOM 493 CA GLN A 38 -6.049 5.240 -5.771 1.00 0.00 C ATOM 494 C GLN A 38 -5.106 6.156 -5.008 1.00 0.00 C ATOM 495 O GLN A 38 -4.243 6.801 -5.598 1.00 0.00 O ATOM 496 CB GLN A 38 -7.260 6.044 -6.225 1.00 0.00 C ATOM 497 CG GLN A 38 -7.975 5.450 -7.428 1.00 0.00 C ATOM 498 CD GLN A 38 -8.500 6.510 -8.375 1.00 0.00 C ATOM 499 OE1 GLN A 38 -9.674 6.500 -8.747 1.00 0.00 O ATOM 500 NE2 GLN A 38 -7.632 7.432 -8.771 1.00 0.00 N ATOM 0 H GLN A 38 -7.386 4.174 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.524 4.843 -6.640 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.965 6.121 -5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.941 7.058 -6.468 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.290 4.794 -7.966 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.804 4.832 -7.084 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.668 7.402 -8.438 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.928 8.171 -9.409 1.00 0.00 H new ATOM 509 N ASP A 39 -5.283 6.223 -3.697 1.00 0.00 N ATOM 510 CA ASP A 39 -4.449 7.076 -2.868 1.00 0.00 C ATOM 511 C ASP A 39 -3.020 6.543 -2.822 1.00 0.00 C ATOM 512 O ASP A 39 -2.068 7.273 -3.080 1.00 0.00 O ATOM 513 CB ASP A 39 -5.028 7.176 -1.459 1.00 0.00 C ATOM 514 CG ASP A 39 -5.122 8.608 -0.971 1.00 0.00 C ATOM 515 OD1 ASP A 39 -4.193 9.393 -1.256 1.00 0.00 O ATOM 516 OD2 ASP A 39 -6.123 8.944 -0.305 1.00 0.00 O ATOM 0 H ASP A 39 -5.994 5.699 -3.187 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.430 8.074 -3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.020 6.725 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.406 6.602 -0.772 1.00 0.00 H new ATOM 521 N LEU A 40 -2.882 5.262 -2.503 1.00 0.00 N ATOM 522 CA LEU A 40 -1.569 4.636 -2.438 1.00 0.00 C ATOM 523 C LEU A 40 -0.985 4.479 -3.840 1.00 0.00 C ATOM 524 O LEU A 40 0.231 4.512 -4.024 1.00 0.00 O ATOM 525 CB LEU A 40 -1.648 3.277 -1.737 1.00 0.00 C ATOM 526 CG LEU A 40 -0.437 2.918 -0.871 1.00 0.00 C ATOM 527 CD1 LEU A 40 -0.737 1.697 -0.016 1.00 0.00 C ATOM 528 CD2 LEU A 40 0.786 2.675 -1.742 1.00 0.00 C ATOM 0 H LEU A 40 -3.660 4.639 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.911 5.282 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.540 3.261 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.776 2.503 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.225 3.757 -0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.134 1.456 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.587 1.908 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.974 0.851 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.638 2.421 -1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.586 1.853 -2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.012 3.577 -2.311 1.00 0.00 H new ATOM 540 N GLU A 41 -1.864 4.317 -4.830 1.00 0.00 N ATOM 541 CA GLU A 41 -1.436 4.166 -6.217 1.00 0.00 C ATOM 542 C GLU A 41 -0.961 5.501 -6.785 1.00 0.00 C ATOM 543 O GLU A 41 0.167 5.613 -7.264 1.00 0.00 O ATOM 544 CB GLU A 41 -2.577 3.609 -7.072 1.00 0.00 C ATOM 545 CG GLU A 41 -2.230 3.486 -8.548 1.00 0.00 C ATOM 546 CD GLU A 41 -3.447 3.222 -9.412 1.00 0.00 C ATOM 547 OE1 GLU A 41 -4.370 4.065 -9.410 1.00 0.00 O ATOM 548 OE2 GLU A 41 -3.479 2.174 -10.089 1.00 0.00 O ATOM 0 H GLU A 41 -2.875 4.287 -4.695 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.603 3.463 -6.240 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.859 2.628 -6.691 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.448 4.255 -6.965 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.744 4.403 -8.881 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.511 2.678 -8.682 1.00 0.00 H new ATOM 555 N LEU A 42 -1.821 6.516 -6.723 1.00 0.00 N ATOM 556 CA LEU A 42 -1.471 7.841 -7.227 1.00 0.00 C ATOM 557 C LEU A 42 -0.165 8.307 -6.598 1.00 0.00 C ATOM 558 O LEU A 42 0.656 8.956 -7.247 1.00 0.00 O ATOM 559 CB LEU A 42 -2.593 8.845 -6.940 1.00 0.00 C ATOM 560 CG LEU A 42 -2.671 9.354 -5.498 1.00 0.00 C ATOM 561 CD1 LEU A 42 -1.700 10.506 -5.285 1.00 0.00 C ATOM 562 CD2 LEU A 42 -4.090 9.784 -5.162 1.00 0.00 C ATOM 0 H LEU A 42 -2.760 6.446 -6.331 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.341 7.780 -8.307 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.468 9.701 -7.603 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.546 8.381 -7.195 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.390 8.540 -4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.770 10.855 -4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.684 10.167 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.950 11.323 -5.962 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.128 10.143 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.397 10.583 -5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.764 8.935 -5.275 1.00 0.00 H new ATOM 574 N VAL A 43 0.032 7.935 -5.339 1.00 0.00 N ATOM 575 CA VAL A 43 1.258 8.278 -4.629 1.00 0.00 C ATOM 576 C VAL A 43 2.423 7.475 -5.201 1.00 0.00 C ATOM 577 O VAL A 43 3.547 7.968 -5.298 1.00 0.00 O ATOM 578 CB VAL A 43 1.139 8.011 -3.112 1.00 0.00 C ATOM 579 CG1 VAL A 43 2.455 8.302 -2.402 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.014 8.843 -2.515 1.00 0.00 C ATOM 0 H VAL A 43 -0.639 7.398 -4.790 1.00 0.00 H new ATOM 0 HA VAL A 43 1.435 9.345 -4.766 1.00 0.00 H new ATOM 0 HB VAL A 43 0.906 6.956 -2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.344 8.106 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.237 7.662 -2.809 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.726 9.347 -2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.058 8.644 -1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.220 9.901 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.928 8.580 -2.997 1.00 0.00 H new ATOM 590 N THR A 44 2.133 6.239 -5.599 1.00 0.00 N ATOM 591 CA THR A 44 3.144 5.365 -6.185 1.00 0.00 C ATOM 592 C THR A 44 3.709 5.988 -7.464 1.00 0.00 C ATOM 593 O THR A 44 4.807 5.650 -7.902 1.00 0.00 O ATOM 594 CB THR A 44 2.554 3.987 -6.491 1.00 0.00 C ATOM 595 OG1 THR A 44 2.017 3.401 -5.320 1.00 0.00 O ATOM 596 CG2 THR A 44 3.565 3.018 -7.067 1.00 0.00 C ATOM 0 H THR A 44 1.206 5.820 -5.526 1.00 0.00 H new ATOM 0 HA THR A 44 3.952 5.245 -5.463 1.00 0.00 H new ATOM 0 HB THR A 44 1.778 4.163 -7.236 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.171 3.841 -5.092 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.082 2.060 -7.261 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.963 3.419 -7.999 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.379 2.876 -6.356 1.00 0.00 H new ATOM 604 N LYS A 45 2.947 6.915 -8.043 1.00 0.00 N ATOM 605 CA LYS A 45 3.353 7.610 -9.251 1.00 0.00 C ATOM 606 C LYS A 45 3.878 8.991 -8.893 1.00 0.00 C ATOM 607 O LYS A 45 4.381 9.720 -9.749 1.00 0.00 O ATOM 608 CB LYS A 45 2.176 7.729 -10.222 1.00 0.00 C ATOM 609 CG LYS A 45 1.515 6.399 -10.540 1.00 0.00 C ATOM 610 CD LYS A 45 2.001 5.838 -11.866 1.00 0.00 C ATOM 611 CE LYS A 45 0.930 4.995 -12.542 1.00 0.00 C ATOM 612 NZ LYS A 45 0.672 3.729 -11.802 1.00 0.00 N ATOM 0 H LYS A 45 2.035 7.200 -7.685 1.00 0.00 H new ATOM 0 HA LYS A 45 4.144 7.040 -9.738 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.432 8.403 -9.797 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.525 8.183 -11.149 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.727 5.686 -9.743 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.433 6.528 -10.573 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.290 6.657 -12.525 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.892 5.232 -11.701 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.006 5.569 -12.612 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.240 4.763 -13.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.064 3.183 -12.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.547 3.169 -11.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.352 3.950 -10.837 1.00 0.00 H new ATOM 626 N GLU A 46 3.794 9.331 -7.606 1.00 0.00 N ATOM 627 CA GLU A 46 4.298 10.602 -7.134 1.00 0.00 C ATOM 628 C GLU A 46 5.782 10.448 -6.857 1.00 0.00 C ATOM 629 O GLU A 46 6.224 10.388 -5.709 1.00 0.00 O ATOM 630 CB GLU A 46 3.553 11.043 -5.871 1.00 0.00 C ATOM 631 CG GLU A 46 3.175 12.517 -5.872 1.00 0.00 C ATOM 632 CD GLU A 46 1.677 12.735 -5.938 1.00 0.00 C ATOM 633 OE1 GLU A 46 0.993 12.478 -4.925 1.00 0.00 O ATOM 634 OE2 GLU A 46 1.185 13.163 -7.005 1.00 0.00 O ATOM 0 H GLU A 46 3.382 8.741 -6.883 1.00 0.00 H new ATOM 0 HA GLU A 46 4.139 11.371 -7.890 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.648 10.444 -5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.176 10.837 -5.001 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.568 12.989 -4.972 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.648 13.009 -6.722 1.00 0.00 H new ATOM 641 N ASP A 47 6.527 10.323 -7.939 1.00 0.00 N ATOM 642 CA ASP A 47 7.968 10.099 -7.870 1.00 0.00 C ATOM 643 C ASP A 47 8.679 11.177 -7.052 1.00 0.00 C ATOM 644 O ASP A 47 8.149 12.268 -6.835 1.00 0.00 O ATOM 645 CB ASP A 47 8.559 10.053 -9.283 1.00 0.00 C ATOM 646 CG ASP A 47 7.997 11.137 -10.183 1.00 0.00 C ATOM 647 OD1 ASP A 47 6.764 11.164 -10.382 1.00 0.00 O ATOM 648 OD2 ASP A 47 8.790 11.959 -10.689 1.00 0.00 O ATOM 0 H ASP A 47 6.158 10.373 -8.888 1.00 0.00 H new ATOM 0 HA ASP A 47 8.125 9.144 -7.369 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.642 10.160 -9.224 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.358 9.077 -9.726 1.00 0.00 H new ATOM 653 N PRO A 48 9.894 10.853 -6.567 1.00 0.00 N ATOM 654 CA PRO A 48 10.718 11.749 -5.736 1.00 0.00 C ATOM 655 C PRO A 48 11.013 13.109 -6.366 1.00 0.00 C ATOM 656 O PRO A 48 11.668 13.945 -5.746 1.00 0.00 O ATOM 657 CB PRO A 48 12.026 10.967 -5.536 1.00 0.00 C ATOM 658 CG PRO A 48 12.006 9.891 -6.566 1.00 0.00 C ATOM 659 CD PRO A 48 10.560 9.556 -6.772 1.00 0.00 C ATOM 0 HA PRO A 48 10.190 11.995 -4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.894 11.615 -5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.083 10.548 -4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.466 10.229 -7.495 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.567 9.018 -6.232 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.375 9.159 -7.770 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.213 8.806 -6.061 1.00 0.00 H new ATOM 667 N LYS A 49 10.535 13.349 -7.580 1.00 0.00 N ATOM 668 CA LYS A 49 10.765 14.631 -8.231 1.00 0.00 C ATOM 669 C LYS A 49 9.742 15.667 -7.761 1.00 0.00 C ATOM 670 O LYS A 49 10.099 16.739 -7.267 1.00 0.00 O ATOM 671 CB LYS A 49 10.694 14.478 -9.751 1.00 0.00 C ATOM 672 CG LYS A 49 11.927 13.823 -10.353 1.00 0.00 C ATOM 673 CD LYS A 49 12.434 14.588 -11.566 1.00 0.00 C ATOM 674 CE LYS A 49 12.013 13.918 -12.865 1.00 0.00 C ATOM 675 NZ LYS A 49 13.104 13.937 -13.878 1.00 0.00 N ATOM 0 H LYS A 49 9.992 12.682 -8.128 1.00 0.00 H new ATOM 0 HA LYS A 49 11.762 14.977 -7.957 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.816 13.886 -10.008 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.558 15.461 -10.201 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.714 13.769 -9.601 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.691 12.799 -10.641 1.00 0.00 H new ATOM 0 HD2 LYS A 49 12.050 15.608 -11.541 1.00 0.00 H new ATOM 0 HD3 LYS A 49 13.521 14.656 -11.526 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.722 12.887 -12.664 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.135 14.424 -13.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 12.778 13.471 -14.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 13.365 14.921 -14.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 13.933 13.432 -13.505 1.00 0.00 H new ATOM 689 N ALA A 50 8.465 15.316 -7.883 1.00 0.00 N ATOM 690 CA ALA A 50 7.379 16.188 -7.448 1.00 0.00 C ATOM 691 C ALA A 50 7.010 15.917 -5.997 1.00 0.00 C ATOM 692 O ALA A 50 6.980 16.822 -5.159 1.00 0.00 O ATOM 693 CB ALA A 50 6.167 16.016 -8.348 1.00 0.00 C ATOM 0 H ALA A 50 8.156 14.429 -8.282 1.00 0.00 H new ATOM 0 HA ALA A 50 7.723 17.220 -7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.366 16.674 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.436 16.270 -9.373 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.828 14.981 -8.308 1.00 0.00 H new ATOM 699 N LEU A 51 6.725 14.656 -5.710 1.00 0.00 N ATOM 700 CA LEU A 51 6.351 14.239 -4.372 1.00 0.00 C ATOM 701 C LEU A 51 7.339 14.789 -3.358 1.00 0.00 C ATOM 702 O LEU A 51 6.959 15.146 -2.245 1.00 0.00 O ATOM 703 CB LEU A 51 6.306 12.708 -4.298 1.00 0.00 C ATOM 704 CG LEU A 51 6.295 12.116 -2.886 1.00 0.00 C ATOM 705 CD1 LEU A 51 5.209 11.058 -2.754 1.00 0.00 C ATOM 706 CD2 LEU A 51 7.657 11.528 -2.547 1.00 0.00 C ATOM 0 H LEU A 51 6.747 13.900 -6.394 1.00 0.00 H new ATOM 0 HA LEU A 51 5.361 14.632 -4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.417 12.362 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.168 12.310 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 51 6.078 12.917 -2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.219 10.651 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.237 11.508 -2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.393 10.257 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.633 11.111 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.901 10.741 -3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.414 12.311 -2.598 1.00 0.00 H new ATOM 718 N ALA A 52 8.605 14.864 -3.751 1.00 0.00 N ATOM 719 CA ALA A 52 9.640 15.378 -2.871 1.00 0.00 C ATOM 720 C ALA A 52 9.449 16.863 -2.612 1.00 0.00 C ATOM 721 O ALA A 52 9.477 17.302 -1.471 1.00 0.00 O ATOM 722 CB ALA A 52 11.019 15.120 -3.454 1.00 0.00 C ATOM 0 H ALA A 52 8.936 14.575 -4.672 1.00 0.00 H new ATOM 0 HA ALA A 52 9.559 14.851 -1.920 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.779 15.513 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.166 14.047 -3.580 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.103 15.614 -4.422 1.00 0.00 H new ATOM 728 N VAL A 53 9.269 17.639 -3.672 1.00 0.00 N ATOM 729 CA VAL A 53 9.089 19.074 -3.528 1.00 0.00 C ATOM 730 C VAL A 53 7.990 19.397 -2.520 1.00 0.00 C ATOM 731 O VAL A 53 8.073 20.404 -1.816 1.00 0.00 O ATOM 732 CB VAL A 53 8.800 19.772 -4.878 1.00 0.00 C ATOM 733 CG1 VAL A 53 7.416 19.417 -5.408 1.00 0.00 C ATOM 734 CG2 VAL A 53 8.950 21.280 -4.735 1.00 0.00 C ATOM 0 H VAL A 53 9.244 17.301 -4.634 1.00 0.00 H new ATOM 0 HA VAL A 53 10.034 19.466 -3.152 1.00 0.00 H new ATOM 0 HB VAL A 53 9.530 19.413 -5.603 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.248 19.926 -6.357 1.00 0.00 H new ATOM 0 HG12 VAL A 53 7.349 18.339 -5.557 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.659 19.732 -4.689 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.744 21.759 -5.692 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.247 21.646 -3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.967 21.516 -4.423 1.00 0.00 H new ATOM 744 N ALA A 54 6.978 18.529 -2.410 1.00 0.00 N ATOM 745 CA ALA A 54 5.912 18.741 -1.432 1.00 0.00 C ATOM 746 C ALA A 54 6.420 18.393 -0.052 1.00 0.00 C ATOM 747 O ALA A 54 5.959 18.932 0.956 1.00 0.00 O ATOM 748 CB ALA A 54 4.687 17.912 -1.782 1.00 0.00 C ATOM 0 H ALA A 54 6.877 17.687 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 54 5.617 19.790 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.907 18.085 -1.041 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.322 18.200 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.953 16.855 -1.789 1.00 0.00 H new ATOM 754 N LEU A 55 7.388 17.500 -0.022 1.00 0.00 N ATOM 755 CA LEU A 55 7.990 17.079 1.203 1.00 0.00 C ATOM 756 C LEU A 55 9.467 17.338 1.128 1.00 0.00 C ATOM 757 O LEU A 55 10.262 16.473 1.453 1.00 0.00 O ATOM 758 CB LEU A 55 7.695 15.603 1.464 1.00 0.00 C ATOM 759 CG LEU A 55 8.029 14.672 0.313 1.00 0.00 C ATOM 760 CD1 LEU A 55 9.309 13.906 0.589 1.00 0.00 C ATOM 761 CD2 LEU A 55 6.877 13.715 0.049 1.00 0.00 C ATOM 0 H LEU A 55 7.772 17.052 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 55 7.572 17.644 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.255 15.285 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.637 15.496 1.704 1.00 0.00 H new ATOM 0 HG LEU A 55 8.185 15.278 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 55 9.526 13.246 -0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 55 10.132 14.608 0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 55 9.190 13.313 1.495 1.00 0.00 H new ATOM 0 HD21 LEU A 55 7.135 13.055 -0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.687 13.119 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.982 14.284 -0.205 1.00 0.00 H new ATOM 773 N ASN A 56 9.838 18.507 0.601 1.00 0.00 N ATOM 774 CA ASN A 56 11.235 18.841 0.407 1.00 0.00 C ATOM 775 C ASN A 56 12.120 18.320 1.531 1.00 0.00 C ATOM 776 O ASN A 56 12.402 19.000 2.517 1.00 0.00 O ATOM 777 CB ASN A 56 11.400 20.356 0.278 1.00 0.00 C ATOM 778 CG ASN A 56 12.660 20.738 -0.474 1.00 0.00 C ATOM 779 OD1 ASN A 56 13.673 21.092 0.128 1.00 0.00 O ATOM 780 ND2 ASN A 56 12.601 20.665 -1.799 1.00 0.00 N ATOM 0 H ASN A 56 9.185 19.232 0.304 1.00 0.00 H new ATOM 0 HA ASN A 56 11.556 18.353 -0.513 1.00 0.00 H new ATOM 0 HB2 ASN A 56 10.533 20.771 -0.237 1.00 0.00 H new ATOM 0 HB3 ASN A 56 11.424 20.802 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 56 13.418 20.908 -2.360 1.00 0.00 H new ATOM 0 HD22 ASN A 56 11.739 20.366 -2.255 1.00 0.00 H new ATOM 787 N TRP A 57 12.584 17.112 1.299 1.00 0.00 N ATOM 788 CA TRP A 57 13.497 16.400 2.180 1.00 0.00 C ATOM 789 C TRP A 57 14.633 15.918 1.311 1.00 0.00 C ATOM 790 O TRP A 57 14.682 16.251 0.126 1.00 0.00 O ATOM 791 CB TRP A 57 12.876 15.168 2.828 1.00 0.00 C ATOM 792 CG TRP A 57 11.480 15.281 3.327 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.769 16.390 3.679 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.633 14.172 3.533 1.00 0.00 C ATOM 795 NE1 TRP A 57 9.484 16.016 4.043 1.00 0.00 N ATOM 796 CE2 TRP A 57 9.397 14.648 3.979 1.00 0.00 C ATOM 797 CE3 TRP A 57 10.820 12.808 3.363 1.00 0.00 C ATOM 798 CZ2 TRP A 57 8.340 13.793 4.260 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.778 11.957 3.639 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.550 12.452 4.084 1.00 0.00 C ATOM 0 H TRP A 57 12.331 16.578 0.468 1.00 0.00 H new ATOM 0 HA TRP A 57 13.796 17.076 2.981 1.00 0.00 H new ATOM 0 HB2 TRP A 57 12.908 14.355 2.103 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.509 14.874 3.665 1.00 0.00 H new ATOM 0 HD1 TRP A 57 11.147 17.402 3.675 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.732 16.650 4.312 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.768 12.422 3.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.389 14.171 4.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 9.910 10.893 3.510 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.747 11.760 4.294 1.00 0.00 H new ATOM 811 N ASP A 58 15.499 15.072 1.837 1.00 0.00 N ATOM 812 CA ASP A 58 16.545 14.506 1.015 1.00 0.00 C ATOM 813 C ASP A 58 15.897 13.417 0.176 1.00 0.00 C ATOM 814 O ASP A 58 15.002 12.726 0.663 1.00 0.00 O ATOM 815 CB ASP A 58 17.646 13.905 1.889 1.00 0.00 C ATOM 816 CG ASP A 58 19.022 14.036 1.265 1.00 0.00 C ATOM 817 OD1 ASP A 58 19.270 15.050 0.581 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.852 13.123 1.464 1.00 0.00 O ATOM 0 H ASP A 58 15.499 14.768 2.811 1.00 0.00 H new ATOM 0 HA ASP A 58 17.003 15.271 0.388 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.643 14.398 2.861 1.00 0.00 H new ATOM 0 HB3 ASP A 58 17.430 12.851 2.066 1.00 0.00 H new ATOM 823 N ILE A 59 16.310 13.254 -1.070 1.00 0.00 N ATOM 824 CA ILE A 59 15.704 12.236 -1.903 1.00 0.00 C ATOM 825 C ILE A 59 15.846 10.887 -1.247 1.00 0.00 C ATOM 826 O ILE A 59 14.911 10.088 -1.218 1.00 0.00 O ATOM 827 CB ILE A 59 16.310 12.147 -3.312 1.00 0.00 C ATOM 828 CG1 ILE A 59 17.742 12.704 -3.353 1.00 0.00 C ATOM 829 CG2 ILE A 59 15.413 12.850 -4.323 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.823 14.176 -3.712 1.00 0.00 C ATOM 0 H ILE A 59 17.046 13.801 -1.517 1.00 0.00 H new ATOM 0 HA ILE A 59 14.658 12.525 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 59 16.372 11.093 -3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 59 18.208 12.552 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 59 18.323 12.132 -4.077 1.00 0.00 H new ATOM 0 HG21 ILE A 59 15.857 12.777 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 59 14.431 12.377 -4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 59 15.308 13.900 -4.048 1.00 0.00 H new ATOM 0 HD11 ILE A 59 18.866 14.492 -3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 59 17.389 14.334 -4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 59 17.272 14.761 -2.975 1.00 0.00 H new ATOM 842 N LYS A 60 17.038 10.624 -0.742 1.00 0.00 N ATOM 843 CA LYS A 60 17.318 9.360 -0.110 1.00 0.00 C ATOM 844 C LYS A 60 16.345 9.068 1.030 1.00 0.00 C ATOM 845 O LYS A 60 15.877 7.939 1.178 1.00 0.00 O ATOM 846 CB LYS A 60 18.758 9.332 0.405 1.00 0.00 C ATOM 847 CG LYS A 60 19.608 8.240 -0.227 1.00 0.00 C ATOM 848 CD LYS A 60 20.711 8.821 -1.097 1.00 0.00 C ATOM 849 CE LYS A 60 20.251 9.007 -2.533 1.00 0.00 C ATOM 850 NZ LYS A 60 19.854 10.415 -2.814 1.00 0.00 N ATOM 0 H LYS A 60 17.824 11.274 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 60 17.190 8.581 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 60 19.223 10.299 0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.746 9.192 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 60 20.049 7.623 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 60 18.975 7.588 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 60 21.030 9.780 -0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 60 21.578 8.161 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 60 21.052 8.714 -3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 60 19.408 8.346 -2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 19.726 10.542 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 18.961 10.628 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 20.597 11.059 -2.475 1.00 0.00 H new ATOM 864 N LYS A 61 16.050 10.081 1.838 1.00 0.00 N ATOM 865 CA LYS A 61 15.144 9.905 2.966 1.00 0.00 C ATOM 866 C LYS A 61 13.673 9.910 2.542 1.00 0.00 C ATOM 867 O LYS A 61 12.866 9.160 3.102 1.00 0.00 O ATOM 868 CB LYS A 61 15.400 10.961 4.047 1.00 0.00 C ATOM 869 CG LYS A 61 15.006 12.377 3.664 1.00 0.00 C ATOM 870 CD LYS A 61 15.180 13.329 4.842 1.00 0.00 C ATOM 871 CE LYS A 61 16.580 13.246 5.433 1.00 0.00 C ATOM 872 NZ LYS A 61 17.093 14.583 5.839 1.00 0.00 N ATOM 0 H LYS A 61 16.422 11.025 1.734 1.00 0.00 H new ATOM 0 HA LYS A 61 15.353 8.920 3.385 1.00 0.00 H new ATOM 0 HB2 LYS A 61 14.854 10.678 4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.460 10.950 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.616 12.714 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.969 12.392 3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 61 14.983 14.350 4.516 1.00 0.00 H new ATOM 0 HD3 LYS A 61 14.446 13.093 5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 61 16.570 12.583 6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 61 17.257 12.805 4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 18.049 14.482 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.127 15.208 5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.462 14.994 6.556 1.00 0.00 H new ATOM 886 N THR A 62 13.307 10.731 1.553 1.00 0.00 N ATOM 887 CA THR A 62 11.916 10.765 1.109 1.00 0.00 C ATOM 888 C THR A 62 11.606 9.499 0.334 1.00 0.00 C ATOM 889 O THR A 62 10.495 8.973 0.394 1.00 0.00 O ATOM 890 CB THR A 62 11.624 11.987 0.234 1.00 0.00 C ATOM 891 OG1 THR A 62 10.443 11.781 -0.523 1.00 0.00 O ATOM 892 CG2 THR A 62 12.727 12.320 -0.741 1.00 0.00 C ATOM 0 H THR A 62 13.936 11.363 1.058 1.00 0.00 H new ATOM 0 HA THR A 62 11.283 10.833 1.994 1.00 0.00 H new ATOM 0 HB THR A 62 11.522 12.817 0.933 1.00 0.00 H new ATOM 0 HG1 THR A 62 10.525 12.235 -1.387 1.00 0.00 H new ATOM 0 HG21 THR A 62 12.445 13.197 -1.324 1.00 0.00 H new ATOM 0 HG22 THR A 62 13.646 12.528 -0.193 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.888 11.475 -1.411 1.00 0.00 H new ATOM 900 N GLU A 63 12.611 8.993 -0.380 1.00 0.00 N ATOM 901 CA GLU A 63 12.448 7.774 -1.143 1.00 0.00 C ATOM 902 C GLU A 63 12.348 6.593 -0.198 1.00 0.00 C ATOM 903 O GLU A 63 11.586 5.661 -0.435 1.00 0.00 O ATOM 904 CB GLU A 63 13.615 7.581 -2.112 1.00 0.00 C ATOM 905 CG GLU A 63 13.431 8.303 -3.438 1.00 0.00 C ATOM 906 CD GLU A 63 14.742 8.776 -4.032 1.00 0.00 C ATOM 907 OE1 GLU A 63 15.743 8.035 -3.927 1.00 0.00 O ATOM 908 OE2 GLU A 63 14.769 9.886 -4.603 1.00 0.00 O ATOM 0 H GLU A 63 13.539 9.412 -0.441 1.00 0.00 H new ATOM 0 HA GLU A 63 11.531 7.845 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.531 7.935 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.746 6.516 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.936 7.637 -4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.773 9.159 -3.293 1.00 0.00 H new ATOM 915 N THR A 64 13.117 6.647 0.888 1.00 0.00 N ATOM 916 CA THR A 64 13.103 5.587 1.887 1.00 0.00 C ATOM 917 C THR A 64 11.695 5.417 2.436 1.00 0.00 C ATOM 918 O THR A 64 11.233 4.298 2.662 1.00 0.00 O ATOM 919 CB THR A 64 14.081 5.904 3.023 1.00 0.00 C ATOM 920 OG1 THR A 64 15.412 5.937 2.541 1.00 0.00 O ATOM 921 CG2 THR A 64 14.031 4.903 4.157 1.00 0.00 C ATOM 0 H THR A 64 13.756 7.414 1.096 1.00 0.00 H new ATOM 0 HA THR A 64 13.417 4.656 1.416 1.00 0.00 H new ATOM 0 HB THR A 64 13.772 6.877 3.406 1.00 0.00 H new ATOM 0 HG1 THR A 64 15.663 6.862 2.336 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.749 5.189 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 64 13.028 4.887 4.584 1.00 0.00 H new ATOM 0 HG23 THR A 64 14.280 3.912 3.778 1.00 0.00 H new ATOM 929 N VAL A 65 11.004 6.538 2.622 1.00 0.00 N ATOM 930 CA VAL A 65 9.637 6.509 3.111 1.00 0.00 C ATOM 931 C VAL A 65 8.740 5.898 2.049 1.00 0.00 C ATOM 932 O VAL A 65 7.781 5.189 2.355 1.00 0.00 O ATOM 933 CB VAL A 65 9.127 7.920 3.465 1.00 0.00 C ATOM 934 CG1 VAL A 65 7.708 7.859 4.011 1.00 0.00 C ATOM 935 CG2 VAL A 65 10.060 8.590 4.463 1.00 0.00 C ATOM 0 H VAL A 65 11.370 7.473 2.441 1.00 0.00 H new ATOM 0 HA VAL A 65 9.615 5.908 4.020 1.00 0.00 H new ATOM 0 HB VAL A 65 9.114 8.518 2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 65 7.368 8.866 4.254 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.048 7.425 3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.690 7.243 4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.684 9.585 4.701 1.00 0.00 H new ATOM 0 HG22 VAL A 65 10.108 7.993 5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 65 11.057 8.673 4.030 1.00 0.00 H new ATOM 945 N GLN A 66 9.075 6.171 0.791 1.00 0.00 N ATOM 946 CA GLN A 66 8.320 5.641 -0.330 1.00 0.00 C ATOM 947 C GLN A 66 8.593 4.150 -0.508 1.00 0.00 C ATOM 948 O GLN A 66 7.698 3.377 -0.856 1.00 0.00 O ATOM 949 CB GLN A 66 8.668 6.394 -1.616 1.00 0.00 C ATOM 950 CG GLN A 66 8.191 7.836 -1.626 1.00 0.00 C ATOM 951 CD GLN A 66 6.690 7.952 -1.794 1.00 0.00 C ATOM 952 OE1 GLN A 66 6.005 8.550 -0.964 1.00 0.00 O ATOM 953 NE2 GLN A 66 6.170 7.381 -2.874 1.00 0.00 N ATOM 0 H GLN A 66 9.866 6.758 0.527 1.00 0.00 H new ATOM 0 HA GLN A 66 7.260 5.778 -0.118 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.749 6.377 -1.756 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.229 5.869 -2.464 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.487 8.319 -0.695 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.686 8.373 -2.435 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.776 6.895 -3.536 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.165 7.428 -3.042 1.00 0.00 H new ATOM 962 N GLU A 67 9.838 3.751 -0.254 1.00 0.00 N ATOM 963 CA GLU A 67 10.236 2.355 -0.374 1.00 0.00 C ATOM 964 C GLU A 67 9.440 1.507 0.601 1.00 0.00 C ATOM 965 O GLU A 67 9.068 0.372 0.299 1.00 0.00 O ATOM 966 CB GLU A 67 11.735 2.201 -0.109 1.00 0.00 C ATOM 967 CG GLU A 67 12.411 1.179 -1.008 1.00 0.00 C ATOM 968 CD GLU A 67 13.316 0.234 -0.242 1.00 0.00 C ATOM 969 OE1 GLU A 67 12.797 -0.740 0.345 1.00 0.00 O ATOM 970 OE2 GLU A 67 14.543 0.466 -0.228 1.00 0.00 O ATOM 0 H GLU A 67 10.588 4.378 0.037 1.00 0.00 H new ATOM 0 HA GLU A 67 10.030 2.017 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.220 3.168 -0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.884 1.912 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 67 11.649 0.601 -1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.995 1.699 -1.767 1.00 0.00 H new ATOM 977 N ALA A 68 9.162 2.079 1.766 1.00 0.00 N ATOM 978 CA ALA A 68 8.384 1.390 2.781 1.00 0.00 C ATOM 979 C ALA A 68 6.933 1.303 2.334 1.00 0.00 C ATOM 980 O ALA A 68 6.261 0.296 2.557 1.00 0.00 O ATOM 981 CB ALA A 68 8.494 2.113 4.116 1.00 0.00 C ATOM 0 H ALA A 68 9.464 3.017 2.029 1.00 0.00 H new ATOM 0 HA ALA A 68 8.776 0.381 2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 68 7.905 1.584 4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 68 9.538 2.143 4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 68 8.118 3.131 4.011 1.00 0.00 H new ATOM 987 N CYS A 69 6.455 2.375 1.705 1.00 0.00 N ATOM 988 CA CYS A 69 5.086 2.452 1.218 1.00 0.00 C ATOM 989 C CYS A 69 4.736 1.259 0.327 1.00 0.00 C ATOM 990 O CYS A 69 3.656 0.680 0.444 1.00 0.00 O ATOM 991 CB CYS A 69 4.907 3.775 0.453 1.00 0.00 C ATOM 992 SG CYS A 69 4.839 3.639 -1.355 1.00 0.00 S ATOM 0 H CYS A 69 7.008 3.212 1.521 1.00 0.00 H new ATOM 0 HA CYS A 69 4.406 2.421 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.989 4.251 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 69 5.729 4.440 0.718 1.00 0.00 H new ATOM 0 HG CYS A 69 6.038 3.753 -1.844 1.00 0.00 H new ATOM 998 N GLU A 70 5.657 0.904 -0.560 1.00 0.00 N ATOM 999 CA GLU A 70 5.452 -0.213 -1.476 1.00 0.00 C ATOM 1000 C GLU A 70 5.516 -1.547 -0.744 1.00 0.00 C ATOM 1001 O GLU A 70 4.600 -2.364 -0.838 1.00 0.00 O ATOM 1002 CB GLU A 70 6.498 -0.179 -2.592 1.00 0.00 C ATOM 1003 CG GLU A 70 6.522 1.130 -3.364 1.00 0.00 C ATOM 1004 CD GLU A 70 7.673 1.207 -4.348 1.00 0.00 C ATOM 1005 OE1 GLU A 70 7.920 0.204 -5.051 1.00 0.00 O ATOM 1006 OE2 GLU A 70 8.327 2.269 -4.414 1.00 0.00 O ATOM 0 H GLU A 70 6.556 1.374 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 70 4.458 -0.112 -1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.483 -0.355 -2.160 1.00 0.00 H new ATOM 0 HB3 GLU A 70 6.304 -0.997 -3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 70 5.581 1.247 -3.902 1.00 0.00 H new ATOM 0 HG3 GLU A 70 6.594 1.960 -2.661 1.00 0.00 H new ATOM 1013 N ARG A 71 6.609 -1.763 -0.016 1.00 0.00 N ATOM 1014 CA ARG A 71 6.802 -3.001 0.731 1.00 0.00 C ATOM 1015 C ARG A 71 5.597 -3.299 1.617 1.00 0.00 C ATOM 1016 O ARG A 71 5.235 -4.458 1.825 1.00 0.00 O ATOM 1017 CB ARG A 71 8.070 -2.908 1.585 1.00 0.00 C ATOM 1018 CG ARG A 71 9.144 -3.909 1.193 1.00 0.00 C ATOM 1019 CD ARG A 71 10.405 -3.722 2.021 1.00 0.00 C ATOM 1020 NE ARG A 71 11.590 -4.236 1.340 1.00 0.00 N ATOM 1021 CZ ARG A 71 11.934 -5.523 1.315 1.00 0.00 C ATOM 1022 NH1 ARG A 71 11.185 -6.428 1.931 1.00 0.00 N ATOM 1023 NH2 ARG A 71 13.029 -5.903 0.672 1.00 0.00 N ATOM 0 H ARG A 71 7.375 -1.095 0.072 1.00 0.00 H new ATOM 0 HA ARG A 71 6.910 -3.816 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 71 8.478 -1.900 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.805 -3.063 2.631 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.766 -4.922 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.381 -3.795 0.135 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.543 -2.663 2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.288 -4.230 2.978 1.00 0.00 H new ATOM 0 HE ARG A 71 12.191 -3.570 0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.341 -6.140 2.427 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.453 -7.412 1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 71 13.608 -5.210 0.197 1.00 0.00 H new ATOM 0 HH22 ARG A 71 13.293 -6.888 0.652 1.00 0.00 H new ATOM 1037 N GLU A 72 4.967 -2.246 2.123 1.00 0.00 N ATOM 1038 CA GLU A 72 3.795 -2.397 2.972 1.00 0.00 C ATOM 1039 C GLU A 72 2.561 -2.715 2.140 1.00 0.00 C ATOM 1040 O GLU A 72 1.738 -3.542 2.524 1.00 0.00 O ATOM 1041 CB GLU A 72 3.571 -1.132 3.798 1.00 0.00 C ATOM 1042 CG GLU A 72 4.318 -1.139 5.124 1.00 0.00 C ATOM 1043 CD GLU A 72 5.791 -1.463 4.960 1.00 0.00 C ATOM 1044 OE1 GLU A 72 6.104 -2.561 4.453 1.00 0.00 O ATOM 1045 OE2 GLU A 72 6.630 -0.619 5.337 1.00 0.00 O ATOM 0 H GLU A 72 5.249 -1.279 1.960 1.00 0.00 H new ATOM 0 HA GLU A 72 3.970 -3.231 3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.886 -0.266 3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.504 -1.016 3.990 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.215 -0.164 5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 72 3.861 -1.870 5.791 1.00 0.00 H new ATOM 1052 N LEU A 73 2.436 -2.046 0.996 1.00 0.00 N ATOM 1053 CA LEU A 73 1.298 -2.251 0.105 1.00 0.00 C ATOM 1054 C LEU A 73 1.086 -3.733 -0.197 1.00 0.00 C ATOM 1055 O LEU A 73 -0.026 -4.247 -0.075 1.00 0.00 O ATOM 1056 CB LEU A 73 1.502 -1.480 -1.200 1.00 0.00 C ATOM 1057 CG LEU A 73 0.399 -1.665 -2.243 1.00 0.00 C ATOM 1058 CD1 LEU A 73 -0.962 -1.341 -1.647 1.00 0.00 C ATOM 1059 CD2 LEU A 73 0.669 -0.799 -3.464 1.00 0.00 C ATOM 0 H LEU A 73 3.110 -1.356 0.664 1.00 0.00 H new ATOM 0 HA LEU A 73 0.408 -1.877 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.586 -0.418 -0.967 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.451 -1.786 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 73 0.395 -2.709 -2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.733 -1.479 -2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.158 -2.005 -0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.972 -0.307 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.126 -0.944 -4.196 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.702 0.249 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.625 -1.081 -3.906 1.00 0.00 H new ATOM 1071 N ALA A 74 2.157 -4.418 -0.596 1.00 0.00 N ATOM 1072 CA ALA A 74 2.075 -5.839 -0.917 1.00 0.00 C ATOM 1073 C ALA A 74 1.977 -6.685 0.348 1.00 0.00 C ATOM 1074 O ALA A 74 1.299 -7.712 0.370 1.00 0.00 O ATOM 1075 CB ALA A 74 3.281 -6.258 -1.746 1.00 0.00 C ATOM 0 H ALA A 74 3.087 -4.013 -0.704 1.00 0.00 H new ATOM 0 HA ALA A 74 1.169 -6.005 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.210 -7.320 -1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.304 -5.683 -2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.194 -6.071 -1.180 1.00 0.00 H new ATOM 1081 N LEU A 75 2.652 -6.240 1.400 1.00 0.00 N ATOM 1082 CA LEU A 75 2.637 -6.946 2.676 1.00 0.00 C ATOM 1083 C LEU A 75 1.279 -6.812 3.353 1.00 0.00 C ATOM 1084 O LEU A 75 0.904 -7.633 4.190 1.00 0.00 O ATOM 1085 CB LEU A 75 3.738 -6.400 3.593 1.00 0.00 C ATOM 1086 CG LEU A 75 4.093 -7.278 4.796 1.00 0.00 C ATOM 1087 CD1 LEU A 75 2.999 -7.216 5.850 1.00 0.00 C ATOM 1088 CD2 LEU A 75 4.338 -8.715 4.358 1.00 0.00 C ATOM 0 H LEU A 75 3.218 -5.392 1.395 1.00 0.00 H new ATOM 0 HA LEU A 75 2.823 -8.003 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.639 -6.248 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.429 -5.421 3.959 1.00 0.00 H new ATOM 0 HG LEU A 75 5.012 -6.894 5.238 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.272 -7.847 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.878 -6.187 6.189 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.061 -7.569 5.422 1.00 0.00 H new ATOM 0 HD21 LEU A 75 4.589 -9.323 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.438 -9.110 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 75 5.163 -8.743 3.646 1.00 0.00 H new