USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 50:sc= -0.116 USER MOD Set 1.2: A 53 CYS SG : rot -48:sc= -0.341 USER MOD Set 1.3: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 66 HIS : no HE2:sc= -2.93 K(o=-4.9,f=-2.3) USER MOD Set 1.5: A 70 CYS SG : rot 131:sc= -1.53 USER MOD Set 2.1: A 19 SER OG : rot 180:sc= 0.289 USER MOD Set 2.2: A 20 HIS : no HE2:sc= -1.87 K(o=-1.6,f=-5.9!) USER MOD Set 3.1: A 18 CYS SG : rot 171:sc= 0.448 USER MOD Set 3.2: A 21 CYS SG : rot -37:sc= -0.397 USER MOD Set 3.3: A 34 HIS : no HD1:sc= -1.21 K(o=-2.8,f=-8.6!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -1.61 X(o=-2.8,f=-2.8) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0768) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 MET CE :methyl -164:sc=-0.00105 (180deg=-0.289) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -1.89 X(o=-1.9,f=-1.5!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.563) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl -162:sc= -0.0154 (180deg=-0.637) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -16.900 3.445 3.660 1.00 0.00 N ATOM 194 CA TYR A 16 -15.988 4.201 2.811 1.00 0.00 C ATOM 195 C TYR A 16 -16.486 4.233 1.369 1.00 0.00 C ATOM 196 O TYR A 16 -16.318 3.270 0.621 1.00 0.00 O ATOM 197 CB TYR A 16 -14.585 3.592 2.864 1.00 0.00 C ATOM 198 CG TYR A 16 -14.018 3.499 4.263 1.00 0.00 C ATOM 199 CD1 TYR A 16 -14.353 2.441 5.100 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.148 4.467 4.747 1.00 0.00 C ATOM 201 CE1 TYR A 16 -13.838 2.352 6.378 1.00 0.00 C ATOM 202 CE2 TYR A 16 -12.627 4.386 6.023 1.00 0.00 C ATOM 203 CZ TYR A 16 -12.975 3.327 6.836 1.00 0.00 C ATOM 204 OH TYR A 16 -12.459 3.241 8.108 1.00 0.00 O ATOM 0 HA TYR A 16 -15.948 5.224 3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.614 2.594 2.426 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -13.914 4.191 2.248 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.027 1.676 4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.874 5.298 4.114 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.109 1.524 7.016 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.951 5.147 6.383 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.868 4.005 8.274 1.00 0.00 H new ATOM 214 N ALA A 17 -17.099 5.348 0.986 1.00 0.00 N ATOM 215 CA ALA A 17 -17.620 5.508 -0.365 1.00 0.00 C ATOM 216 C ALA A 17 -16.755 6.467 -1.177 1.00 0.00 C ATOM 217 O ALA A 17 -16.410 7.554 -0.712 1.00 0.00 O ATOM 218 CB ALA A 17 -19.059 6.001 -0.322 1.00 0.00 C ATOM 0 H ALA A 17 -17.247 6.154 1.593 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.596 4.534 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.435 6.116 -1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -19.675 5.279 0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.099 6.962 0.190 1.00 0.00 H new ATOM 224 N CYS A 18 -16.406 6.058 -2.392 1.00 0.00 N ATOM 225 CA CYS A 18 -15.580 6.879 -3.268 1.00 0.00 C ATOM 226 C CYS A 18 -16.367 8.077 -3.792 1.00 0.00 C ATOM 227 O CYS A 18 -17.595 8.037 -3.877 1.00 0.00 O ATOM 228 CB CYS A 18 -15.058 6.046 -4.441 1.00 0.00 C ATOM 229 SG CYS A 18 -13.728 6.850 -5.390 1.00 0.00 S ATOM 0 H CYS A 18 -16.683 5.162 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.734 7.247 -2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -14.693 5.092 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.887 5.825 -5.113 1.00 0.00 H new ATOM 0 HG CYS A 18 -13.222 6.000 -6.234 1.00 0.00 H new ATOM 234 N SER A 19 -15.652 9.141 -4.143 1.00 0.00 N ATOM 235 CA SER A 19 -16.283 10.351 -4.656 1.00 0.00 C ATOM 236 C SER A 19 -16.282 10.360 -6.182 1.00 0.00 C ATOM 237 O SER A 19 -17.307 10.617 -6.813 1.00 0.00 O ATOM 238 CB SER A 19 -15.561 11.592 -4.127 1.00 0.00 C ATOM 239 OG SER A 19 -14.227 11.648 -4.603 1.00 0.00 O ATOM 0 H SER A 19 -14.635 9.190 -4.081 1.00 0.00 H new ATOM 0 HA SER A 19 -17.317 10.366 -4.311 1.00 0.00 H new ATOM 0 HB2 SER A 19 -16.099 12.489 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.561 11.580 -3.037 1.00 0.00 H new ATOM 0 HG SER A 19 -13.788 12.451 -4.252 1.00 0.00 H new ATOM 245 N HIS A 20 -15.122 10.079 -6.768 1.00 0.00 N ATOM 246 CA HIS A 20 -14.986 10.054 -8.220 1.00 0.00 C ATOM 247 C HIS A 20 -15.979 9.077 -8.842 1.00 0.00 C ATOM 248 O HIS A 20 -16.623 9.385 -9.846 1.00 0.00 O ATOM 249 CB HIS A 20 -13.560 9.668 -8.613 1.00 0.00 C ATOM 250 CG HIS A 20 -12.541 10.710 -8.268 1.00 0.00 C ATOM 251 ND1 HIS A 20 -12.509 11.358 -7.051 1.00 0.00 N ATOM 252 CD2 HIS A 20 -11.512 11.214 -8.988 1.00 0.00 C ATOM 253 CE1 HIS A 20 -11.506 12.218 -7.039 1.00 0.00 C ATOM 254 NE2 HIS A 20 -10.884 12.149 -8.202 1.00 0.00 N ATOM 0 H HIS A 20 -14.264 9.866 -6.260 1.00 0.00 H new ATOM 0 HA HIS A 20 -15.201 11.054 -8.597 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -13.295 8.734 -8.117 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -13.526 9.479 -9.686 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -13.158 11.198 -6.281 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -11.236 10.933 -9.994 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.240 12.867 -6.218 1.00 0.00 H new ATOM 262 N CYS A 21 -16.099 7.899 -8.240 1.00 0.00 N ATOM 263 CA CYS A 21 -17.013 6.876 -8.735 1.00 0.00 C ATOM 264 C CYS A 21 -18.009 6.468 -7.654 1.00 0.00 C ATOM 265 O CYS A 21 -17.951 6.956 -6.525 1.00 0.00 O ATOM 266 CB CYS A 21 -16.230 5.651 -9.211 1.00 0.00 C ATOM 267 SG CYS A 21 -15.405 4.729 -7.874 1.00 0.00 S ATOM 0 H CYS A 21 -15.575 7.629 -7.408 1.00 0.00 H new ATOM 0 HA CYS A 21 -17.567 7.294 -9.575 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -16.910 4.979 -9.735 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -15.479 5.971 -9.934 1.00 0.00 H new ATOM 0 HG CYS A 21 -14.953 5.564 -6.986 1.00 0.00 H new ATOM 272 N ASP A 22 -18.922 5.570 -8.007 1.00 0.00 N ATOM 273 CA ASP A 22 -19.931 5.094 -7.067 1.00 0.00 C ATOM 274 C ASP A 22 -19.531 3.746 -6.478 1.00 0.00 C ATOM 275 O ASP A 22 -20.327 2.807 -6.451 1.00 0.00 O ATOM 276 CB ASP A 22 -21.290 4.980 -7.760 1.00 0.00 C ATOM 277 CG ASP A 22 -22.383 4.517 -6.817 1.00 0.00 C ATOM 278 OD1 ASP A 22 -22.460 5.050 -5.690 1.00 0.00 O ATOM 279 OD2 ASP A 22 -23.163 3.623 -7.206 1.00 0.00 O ATOM 0 H ASP A 22 -18.984 5.157 -8.937 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.006 5.817 -6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.563 5.948 -8.180 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.213 4.281 -8.593 1.00 0.00 H new ATOM 284 N LYS A 23 -18.292 3.656 -6.006 1.00 0.00 N ATOM 285 CA LYS A 23 -17.785 2.422 -5.416 1.00 0.00 C ATOM 286 C LYS A 23 -17.637 2.563 -3.904 1.00 0.00 C ATOM 287 O LYS A 23 -17.287 3.632 -3.401 1.00 0.00 O ATOM 288 CB LYS A 23 -16.438 2.051 -6.039 1.00 0.00 C ATOM 289 CG LYS A 23 -16.549 1.525 -7.459 1.00 0.00 C ATOM 290 CD LYS A 23 -16.690 0.012 -7.485 1.00 0.00 C ATOM 291 CE LYS A 23 -16.589 -0.533 -8.901 1.00 0.00 C ATOM 292 NZ LYS A 23 -15.196 -0.468 -9.423 1.00 0.00 N ATOM 0 H LYS A 23 -17.620 4.423 -6.021 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.504 1.628 -5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.791 2.928 -6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.955 1.297 -5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.409 1.980 -7.950 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.666 1.819 -8.027 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.914 -0.437 -6.865 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.649 -0.273 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.935 -1.566 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.249 0.035 -9.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.131 -1.012 -10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.940 0.523 -9.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.543 -0.869 -8.720 1.00 0.00 H new ATOM 306 N THR A 24 -17.903 1.478 -3.184 1.00 0.00 N ATOM 307 CA THR A 24 -17.799 1.481 -1.730 1.00 0.00 C ATOM 308 C THR A 24 -16.857 0.386 -1.245 1.00 0.00 C ATOM 309 O THR A 24 -16.610 -0.593 -1.950 1.00 0.00 O ATOM 310 CB THR A 24 -19.176 1.289 -1.068 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.818 0.125 -1.601 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.059 2.507 -1.290 1.00 0.00 C ATOM 0 H THR A 24 -18.192 0.585 -3.584 1.00 0.00 H new ATOM 0 HA THR A 24 -17.399 2.454 -1.443 1.00 0.00 H new ATOM 0 HB THR A 24 -19.024 1.161 0.004 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.692 0.009 -1.174 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.026 2.347 -0.813 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.582 3.386 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.203 2.662 -2.359 1.00 0.00 H new ATOM 320 N PHE A 25 -16.333 0.556 -0.035 1.00 0.00 N ATOM 321 CA PHE A 25 -15.416 -0.419 0.545 1.00 0.00 C ATOM 322 C PHE A 25 -15.556 -0.459 2.064 1.00 0.00 C ATOM 323 O PHE A 25 -15.975 0.517 2.686 1.00 0.00 O ATOM 324 CB PHE A 25 -13.973 -0.085 0.162 1.00 0.00 C ATOM 325 CG PHE A 25 -13.805 0.274 -1.286 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.154 1.533 -1.747 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.297 -0.648 -2.188 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.000 1.867 -3.080 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.141 -0.320 -3.521 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.494 0.938 -3.968 1.00 0.00 C ATOM 0 H PHE A 25 -16.528 1.359 0.563 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.671 -1.402 0.148 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.625 0.745 0.777 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.337 -0.940 0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.551 2.263 -1.057 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.020 -1.634 -1.845 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.275 2.852 -3.426 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.743 -1.047 -4.213 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.375 1.195 -5.010 1.00 0.00 H new ATOM 340 N ARG A 26 -15.201 -1.596 2.655 1.00 0.00 N ATOM 341 CA ARG A 26 -15.288 -1.765 4.100 1.00 0.00 C ATOM 342 C ARG A 26 -14.146 -1.036 4.802 1.00 0.00 C ATOM 343 O ARG A 26 -14.376 -0.201 5.677 1.00 0.00 O ATOM 344 CB ARG A 26 -15.258 -3.251 4.464 1.00 0.00 C ATOM 345 CG ARG A 26 -14.046 -3.987 3.917 1.00 0.00 C ATOM 346 CD ARG A 26 -14.367 -5.444 3.619 1.00 0.00 C ATOM 347 NE ARG A 26 -14.794 -5.638 2.236 1.00 0.00 N ATOM 348 CZ ARG A 26 -13.951 -5.821 1.225 1.00 0.00 C ATOM 349 NH1 ARG A 26 -12.643 -5.837 1.443 1.00 0.00 N ATOM 350 NH2 ARG A 26 -14.416 -5.991 -0.006 1.00 0.00 N ATOM 0 H ARG A 26 -14.851 -2.413 2.155 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.232 -1.335 4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.274 -3.351 5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -16.163 -3.727 4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -13.701 -3.496 3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -13.230 -3.933 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -13.487 -6.057 3.816 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -15.152 -5.787 4.292 1.00 0.00 H new ATOM 0 HE ARG A 26 -15.794 -5.633 2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.282 -5.709 2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.998 -5.978 0.665 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -15.421 -5.981 -0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.768 -6.131 -0.781 1.00 0.00 H new ATOM 364 N GLN A 27 -12.917 -1.358 4.413 1.00 0.00 N ATOM 365 CA GLN A 27 -11.740 -0.734 5.006 1.00 0.00 C ATOM 366 C GLN A 27 -11.159 0.327 4.077 1.00 0.00 C ATOM 367 O GLN A 27 -11.029 0.108 2.872 1.00 0.00 O ATOM 368 CB GLN A 27 -10.680 -1.790 5.320 1.00 0.00 C ATOM 369 CG GLN A 27 -10.974 -2.594 6.576 1.00 0.00 C ATOM 370 CD GLN A 27 -10.317 -3.960 6.563 1.00 0.00 C ATOM 371 OE1 GLN A 27 -10.735 -4.855 5.828 1.00 0.00 O ATOM 372 NE2 GLN A 27 -9.282 -4.127 7.378 1.00 0.00 N ATOM 0 H GLN A 27 -12.710 -2.047 3.690 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.046 -0.250 5.933 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.597 -2.472 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.713 -1.300 5.431 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.629 -2.038 7.448 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.052 -2.715 6.681 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.970 -3.357 7.970 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.799 -5.025 7.412 1.00 0.00 H new ATOM 381 N LYS A 28 -10.811 1.477 4.643 1.00 0.00 N ATOM 382 CA LYS A 28 -10.243 2.572 3.867 1.00 0.00 C ATOM 383 C LYS A 28 -9.190 2.058 2.890 1.00 0.00 C ATOM 384 O LYS A 28 -9.223 2.378 1.703 1.00 0.00 O ATOM 385 CB LYS A 28 -9.623 3.617 4.798 1.00 0.00 C ATOM 386 CG LYS A 28 -9.052 4.820 4.067 1.00 0.00 C ATOM 387 CD LYS A 28 -8.721 5.950 5.027 1.00 0.00 C ATOM 388 CE LYS A 28 -7.601 6.828 4.490 1.00 0.00 C ATOM 389 NZ LYS A 28 -6.258 6.303 4.860 1.00 0.00 N ATOM 0 H LYS A 28 -10.913 1.675 5.638 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.048 3.035 3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.380 3.957 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.831 3.147 5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.152 4.525 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.769 5.170 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.611 6.557 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.429 5.535 5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.679 6.893 3.405 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.715 7.840 4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.522 6.929 4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.173 6.265 5.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.139 5.347 4.468 1.00 0.00 H new ATOM 403 N GLN A 29 -8.258 1.258 3.399 1.00 0.00 N ATOM 404 CA GLN A 29 -7.196 0.700 2.571 1.00 0.00 C ATOM 405 C GLN A 29 -7.728 0.306 1.196 1.00 0.00 C ATOM 406 O GLN A 29 -7.047 0.475 0.184 1.00 0.00 O ATOM 407 CB GLN A 29 -6.572 -0.517 3.256 1.00 0.00 C ATOM 408 CG GLN A 29 -5.584 -1.269 2.380 1.00 0.00 C ATOM 409 CD GLN A 29 -4.188 -0.682 2.437 1.00 0.00 C ATOM 410 OE1 GLN A 29 -4.001 0.522 2.261 1.00 0.00 O ATOM 411 NE2 GLN A 29 -3.197 -1.531 2.684 1.00 0.00 N ATOM 0 H GLN A 29 -8.217 0.982 4.380 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.432 1.466 2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.065 -0.192 4.164 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.366 -1.199 3.561 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.548 -2.312 2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.937 -1.257 1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.397 -2.521 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.236 -1.193 2.734 1.00 0.00 H new ATOM 420 N LEU A 30 -8.947 -0.219 1.168 1.00 0.00 N ATOM 421 CA LEU A 30 -9.571 -0.637 -0.083 1.00 0.00 C ATOM 422 C LEU A 30 -9.893 0.569 -0.960 1.00 0.00 C ATOM 423 O LEU A 30 -9.533 0.608 -2.137 1.00 0.00 O ATOM 424 CB LEU A 30 -10.848 -1.431 0.201 1.00 0.00 C ATOM 425 CG LEU A 30 -10.651 -2.835 0.774 1.00 0.00 C ATOM 426 CD1 LEU A 30 -9.972 -3.737 -0.245 1.00 0.00 C ATOM 427 CD2 LEU A 30 -9.841 -2.777 2.061 1.00 0.00 C ATOM 0 H LEU A 30 -9.523 -0.366 1.997 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.866 -1.274 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.461 -0.859 0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.414 -1.515 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.631 -3.254 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.840 -4.732 0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.590 -3.804 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.998 -3.322 -0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.711 -3.785 2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.864 -2.338 1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.367 -2.166 2.795 1.00 0.00 H new ATOM 439 N LEU A 31 -10.573 1.551 -0.380 1.00 0.00 N ATOM 440 CA LEU A 31 -10.942 2.761 -1.108 1.00 0.00 C ATOM 441 C LEU A 31 -9.708 3.593 -1.442 1.00 0.00 C ATOM 442 O LEU A 31 -9.728 4.409 -2.364 1.00 0.00 O ATOM 443 CB LEU A 31 -11.926 3.594 -0.285 1.00 0.00 C ATOM 444 CG LEU A 31 -12.132 5.038 -0.746 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.657 5.072 -2.173 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.083 5.767 0.192 1.00 0.00 C ATOM 0 H LEU A 31 -10.880 1.534 0.592 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.420 2.463 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.892 3.090 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.582 3.609 0.749 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.169 5.548 -0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.798 6.107 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.940 4.588 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.610 4.545 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.218 6.793 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.047 5.258 0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.667 5.773 1.199 1.00 0.00 H new ATOM 458 N ASP A 32 -8.635 3.380 -0.688 1.00 0.00 N ATOM 459 CA ASP A 32 -7.391 4.108 -0.906 1.00 0.00 C ATOM 460 C ASP A 32 -6.617 3.522 -2.083 1.00 0.00 C ATOM 461 O ASP A 32 -6.098 4.255 -2.924 1.00 0.00 O ATOM 462 CB ASP A 32 -6.527 4.075 0.356 1.00 0.00 C ATOM 463 CG ASP A 32 -5.449 5.140 0.348 1.00 0.00 C ATOM 464 OD1 ASP A 32 -4.795 5.316 -0.701 1.00 0.00 O ATOM 465 OD2 ASP A 32 -5.260 5.799 1.392 1.00 0.00 O ATOM 0 H ASP A 32 -8.602 2.709 0.080 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.641 5.143 -1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.162 4.212 1.231 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.063 3.093 0.449 1.00 0.00 H new ATOM 470 N MET A 33 -6.543 2.196 -2.134 1.00 0.00 N ATOM 471 CA MET A 33 -5.833 1.511 -3.208 1.00 0.00 C ATOM 472 C MET A 33 -6.670 1.483 -4.482 1.00 0.00 C ATOM 473 O MET A 33 -6.134 1.511 -5.590 1.00 0.00 O ATOM 474 CB MET A 33 -5.478 0.084 -2.785 1.00 0.00 C ATOM 475 CG MET A 33 -6.688 -0.825 -2.640 1.00 0.00 C ATOM 476 SD MET A 33 -7.193 -1.563 -4.205 1.00 0.00 S ATOM 477 CE MET A 33 -8.806 -2.210 -3.770 1.00 0.00 C ATOM 0 H MET A 33 -6.966 1.575 -1.444 1.00 0.00 H new ATOM 0 HA MET A 33 -4.914 2.061 -3.411 1.00 0.00 H new ATOM 0 HB2 MET A 33 -4.797 -0.345 -3.520 1.00 0.00 H new ATOM 0 HB3 MET A 33 -4.943 0.117 -1.836 1.00 0.00 H new ATOM 0 HG2 MET A 33 -6.460 -1.617 -1.926 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.519 -0.254 -2.227 1.00 0.00 H new ATOM 0 HE1 MET A 33 -9.125 -2.930 -4.524 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.751 -2.702 -2.799 1.00 0.00 H new ATOM 0 HE3 MET A 33 -9.525 -1.392 -3.722 1.00 0.00 H new ATOM 487 N HIS A 34 -7.988 1.427 -4.318 1.00 0.00 N ATOM 488 CA HIS A 34 -8.900 1.395 -5.456 1.00 0.00 C ATOM 489 C HIS A 34 -8.679 2.602 -6.363 1.00 0.00 C ATOM 490 O HIS A 34 -8.619 2.470 -7.586 1.00 0.00 O ATOM 491 CB HIS A 34 -10.350 1.364 -4.974 1.00 0.00 C ATOM 492 CG HIS A 34 -11.310 2.020 -5.918 1.00 0.00 C ATOM 493 ND1 HIS A 34 -11.910 1.354 -6.966 1.00 0.00 N ATOM 494 CD2 HIS A 34 -11.773 3.291 -5.968 1.00 0.00 C ATOM 495 CE1 HIS A 34 -12.700 2.187 -7.620 1.00 0.00 C ATOM 496 NE2 HIS A 34 -12.635 3.369 -7.034 1.00 0.00 N ATOM 0 H HIS A 34 -8.448 1.403 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 34 -8.696 0.490 -6.028 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -10.652 0.328 -4.824 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.412 1.858 -4.004 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.513 4.094 -5.295 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -13.297 1.943 -8.486 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -13.143 4.204 -7.326 1.00 0.00 H new ATOM 504 N PHE A 35 -8.558 3.778 -5.756 1.00 0.00 N ATOM 505 CA PHE A 35 -8.345 5.008 -6.509 1.00 0.00 C ATOM 506 C PHE A 35 -6.996 4.984 -7.221 1.00 0.00 C ATOM 507 O PHE A 35 -6.922 5.134 -8.441 1.00 0.00 O ATOM 508 CB PHE A 35 -8.421 6.220 -5.578 1.00 0.00 C ATOM 509 CG PHE A 35 -8.332 7.536 -6.298 1.00 0.00 C ATOM 510 CD1 PHE A 35 -7.160 7.916 -6.932 1.00 0.00 C ATOM 511 CD2 PHE A 35 -9.421 8.392 -6.341 1.00 0.00 C ATOM 512 CE1 PHE A 35 -7.076 9.126 -7.594 1.00 0.00 C ATOM 513 CE2 PHE A 35 -9.342 9.603 -7.002 1.00 0.00 C ATOM 514 CZ PHE A 35 -8.169 9.970 -7.630 1.00 0.00 C ATOM 0 H PHE A 35 -8.604 3.905 -4.745 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.131 5.085 -7.260 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.357 6.182 -5.021 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.614 6.159 -4.848 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.303 7.259 -6.908 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.342 8.109 -5.852 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.156 9.412 -8.083 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -10.197 10.262 -7.027 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.106 10.915 -8.149 1.00 0.00 H new ATOM 524 N LYS A 36 -5.930 4.794 -6.451 1.00 0.00 N ATOM 525 CA LYS A 36 -4.583 4.749 -7.006 1.00 0.00 C ATOM 526 C LYS A 36 -4.425 3.566 -7.956 1.00 0.00 C ATOM 527 O LYS A 36 -3.407 3.435 -8.635 1.00 0.00 O ATOM 528 CB LYS A 36 -3.549 4.654 -5.882 1.00 0.00 C ATOM 529 CG LYS A 36 -3.322 5.967 -5.152 1.00 0.00 C ATOM 530 CD LYS A 36 -1.907 6.066 -4.609 1.00 0.00 C ATOM 531 CE LYS A 36 -0.896 6.282 -5.725 1.00 0.00 C ATOM 532 NZ LYS A 36 0.450 5.757 -5.364 1.00 0.00 N ATOM 0 H LYS A 36 -5.973 4.669 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.418 5.669 -7.567 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.873 3.900 -5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.602 4.311 -6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.511 6.799 -5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.034 6.056 -4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.846 6.889 -3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.660 5.155 -4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.246 5.790 -6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.823 7.347 -5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.110 5.923 -6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.796 6.244 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.386 4.736 -5.176 1.00 0.00 H new ATOM 546 N ARG A 37 -5.440 2.709 -8.000 1.00 0.00 N ATOM 547 CA ARG A 37 -5.413 1.537 -8.868 1.00 0.00 C ATOM 548 C ARG A 37 -6.156 1.810 -10.172 1.00 0.00 C ATOM 549 O ARG A 37 -5.569 1.768 -11.254 1.00 0.00 O ATOM 550 CB ARG A 37 -6.036 0.335 -8.156 1.00 0.00 C ATOM 551 CG ARG A 37 -6.267 -0.860 -9.067 1.00 0.00 C ATOM 552 CD ARG A 37 -6.508 -2.131 -8.268 1.00 0.00 C ATOM 553 NE ARG A 37 -7.367 -3.072 -8.982 1.00 0.00 N ATOM 554 CZ ARG A 37 -6.999 -3.708 -10.089 1.00 0.00 C ATOM 555 NH1 ARG A 37 -5.795 -3.505 -10.605 1.00 0.00 N ATOM 556 NH2 ARG A 37 -7.837 -4.549 -10.682 1.00 0.00 N ATOM 0 H ARG A 37 -6.291 2.804 -7.445 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.372 1.313 -9.102 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.387 0.034 -7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.987 0.636 -7.717 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.124 -0.667 -9.712 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.403 -0.996 -9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.553 -2.607 -8.048 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.965 -1.877 -7.312 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.300 -3.251 -8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.148 -2.859 -10.152 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.515 -3.995 -11.455 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.764 -4.708 -10.288 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.554 -5.037 -11.532 1.00 0.00 H new ATOM 570 N TYR A 38 -7.451 2.088 -10.063 1.00 0.00 N ATOM 571 CA TYR A 38 -8.274 2.365 -11.234 1.00 0.00 C ATOM 572 C TYR A 38 -8.012 3.771 -11.765 1.00 0.00 C ATOM 573 O TYR A 38 -7.478 3.944 -12.860 1.00 0.00 O ATOM 574 CB TYR A 38 -9.756 2.205 -10.890 1.00 0.00 C ATOM 575 CG TYR A 38 -10.204 0.764 -10.792 1.00 0.00 C ATOM 576 CD1 TYR A 38 -9.786 -0.043 -9.741 1.00 0.00 C ATOM 577 CD2 TYR A 38 -11.044 0.210 -11.750 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.191 -1.361 -9.648 1.00 0.00 C ATOM 579 CE2 TYR A 38 -11.455 -1.106 -11.664 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.026 -1.887 -10.611 1.00 0.00 C ATOM 581 OH TYR A 38 -11.433 -3.199 -10.522 1.00 0.00 O ATOM 0 H TYR A 38 -7.953 2.127 -9.176 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.008 1.648 -12.011 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -9.956 2.704 -9.942 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.353 2.711 -11.649 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.134 0.367 -8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.381 0.819 -12.576 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.855 -1.976 -8.826 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.109 -1.521 -12.417 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.019 -3.412 -11.278 1.00 0.00 H new ATOM 591 N HIS A 39 -8.393 4.773 -10.979 1.00 0.00 N ATOM 592 CA HIS A 39 -8.198 6.166 -11.368 1.00 0.00 C ATOM 593 C HIS A 39 -6.731 6.442 -11.680 1.00 0.00 C ATOM 594 O HIS A 39 -6.404 7.415 -12.361 1.00 0.00 O ATOM 595 CB HIS A 39 -8.680 7.099 -10.257 1.00 0.00 C ATOM 596 CG HIS A 39 -10.139 6.961 -9.949 1.00 0.00 C ATOM 597 ND1 HIS A 39 -11.123 7.047 -10.912 1.00 0.00 N ATOM 598 CD2 HIS A 39 -10.780 6.740 -8.778 1.00 0.00 C ATOM 599 CE1 HIS A 39 -12.306 6.886 -10.346 1.00 0.00 C ATOM 600 NE2 HIS A 39 -12.125 6.698 -9.051 1.00 0.00 N ATOM 0 H HIS A 39 -8.838 4.647 -10.070 1.00 0.00 H new ATOM 0 HA HIS A 39 -8.784 6.352 -12.268 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.106 6.900 -9.352 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.474 8.130 -10.545 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.319 6.619 -7.809 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -13.258 6.905 -10.855 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -12.865 6.546 -8.365 1.00 0.00 H new ATOM 608 N ASP A 40 -5.852 5.582 -11.178 1.00 0.00 N ATOM 609 CA ASP A 40 -4.419 5.734 -11.404 1.00 0.00 C ATOM 610 C ASP A 40 -3.786 4.402 -11.796 1.00 0.00 C ATOM 611 O ASP A 40 -3.760 3.447 -11.020 1.00 0.00 O ATOM 612 CB ASP A 40 -3.739 6.286 -10.151 1.00 0.00 C ATOM 613 CG ASP A 40 -2.426 6.978 -10.461 1.00 0.00 C ATOM 614 OD1 ASP A 40 -2.328 7.613 -11.532 1.00 0.00 O ATOM 615 OD2 ASP A 40 -1.497 6.885 -9.632 1.00 0.00 O ATOM 0 H ASP A 40 -6.106 4.772 -10.612 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.279 6.438 -12.224 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.409 6.990 -9.658 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.560 5.471 -9.450 1.00 0.00 H new ATOM 620 N PRO A 41 -3.265 4.335 -13.030 1.00 0.00 N ATOM 621 CA PRO A 41 -2.623 3.125 -13.553 1.00 0.00 C ATOM 622 C PRO A 41 -1.293 2.832 -12.868 1.00 0.00 C ATOM 623 O PRO A 41 -0.596 1.882 -13.225 1.00 0.00 O ATOM 624 CB PRO A 41 -2.403 3.451 -15.032 1.00 0.00 C ATOM 625 CG PRO A 41 -2.335 4.939 -15.086 1.00 0.00 C ATOM 626 CD PRO A 41 -3.260 5.434 -14.009 1.00 0.00 C ATOM 0 HA PRO A 41 -3.231 2.236 -13.384 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.484 2.999 -15.405 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.218 3.069 -15.647 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.317 5.290 -14.918 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.642 5.309 -16.064 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.901 6.364 -13.567 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.259 5.631 -14.397 1.00 0.00 H new ATOM 634 N ASN A 42 -0.946 3.653 -11.882 1.00 0.00 N ATOM 635 CA ASN A 42 0.302 3.481 -11.148 1.00 0.00 C ATOM 636 C ASN A 42 0.240 2.247 -10.253 1.00 0.00 C ATOM 637 O ASN A 42 0.977 1.281 -10.457 1.00 0.00 O ATOM 638 CB ASN A 42 0.596 4.723 -10.303 1.00 0.00 C ATOM 639 CG ASN A 42 1.016 5.910 -11.148 1.00 0.00 C ATOM 640 OD1 ASN A 42 0.436 6.992 -11.051 1.00 0.00 O ATOM 641 ND2 ASN A 42 2.029 5.713 -11.984 1.00 0.00 N ATOM 0 H ASN A 42 -1.511 4.444 -11.573 1.00 0.00 H new ATOM 0 HA ASN A 42 1.105 3.344 -11.872 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.291 4.986 -9.727 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.384 4.493 -9.586 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.355 6.475 -12.578 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.481 4.800 -12.032 1.00 0.00 H new ATOM 708 N ALA A 47 -1.137 -10.157 -8.406 1.00 0.00 N ATOM 709 CA ALA A 47 -2.057 -11.276 -8.570 1.00 0.00 C ATOM 710 C ALA A 47 -1.338 -12.501 -9.123 1.00 0.00 C ATOM 711 O ALA A 47 -0.989 -12.548 -10.303 1.00 0.00 O ATOM 712 CB ALA A 47 -3.211 -10.882 -9.480 1.00 0.00 C ATOM 0 HA ALA A 47 -2.455 -11.534 -7.589 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.890 -11.727 -9.593 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.749 -10.041 -9.042 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.822 -10.595 -10.457 1.00 0.00 H new ATOM 718 N PHE A 48 -1.118 -13.491 -8.265 1.00 0.00 N ATOM 719 CA PHE A 48 -0.438 -14.716 -8.668 1.00 0.00 C ATOM 720 C PHE A 48 -1.286 -15.942 -8.339 1.00 0.00 C ATOM 721 O PHE A 48 -1.396 -16.341 -7.179 1.00 0.00 O ATOM 722 CB PHE A 48 0.922 -14.822 -7.976 1.00 0.00 C ATOM 723 CG PHE A 48 1.868 -13.713 -8.339 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.745 -12.462 -7.758 1.00 0.00 C ATOM 725 CD2 PHE A 48 2.879 -13.922 -9.263 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.613 -11.439 -8.091 1.00 0.00 C ATOM 727 CE2 PHE A 48 3.751 -12.904 -9.600 1.00 0.00 C ATOM 728 CZ PHE A 48 3.618 -11.661 -9.013 1.00 0.00 C ATOM 0 H PHE A 48 -1.401 -13.469 -7.285 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.286 -14.679 -9.747 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.772 -14.822 -6.896 1.00 0.00 H new ATOM 0 HB3 PHE A 48 1.379 -15.777 -8.234 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.962 -12.284 -7.036 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.987 -14.892 -9.725 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.506 -10.468 -7.631 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.535 -13.080 -10.321 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.298 -10.864 -9.274 1.00 0.00 H new ATOM 738 N VAL A 49 -1.883 -16.535 -9.367 1.00 0.00 N ATOM 739 CA VAL A 49 -2.720 -17.715 -9.189 1.00 0.00 C ATOM 740 C VAL A 49 -1.937 -18.992 -9.473 1.00 0.00 C ATOM 741 O VAL A 49 -1.206 -19.079 -10.459 1.00 0.00 O ATOM 742 CB VAL A 49 -3.957 -17.670 -10.106 1.00 0.00 C ATOM 743 CG1 VAL A 49 -4.656 -19.020 -10.126 1.00 0.00 C ATOM 744 CG2 VAL A 49 -4.911 -16.573 -9.658 1.00 0.00 C ATOM 0 H VAL A 49 -1.803 -16.217 -10.333 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.048 -17.716 -8.149 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.629 -17.443 -11.120 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.527 -18.969 -10.779 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.969 -19.780 -10.497 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.974 -19.280 -9.116 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.779 -16.555 -10.316 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.235 -16.768 -8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.403 -15.609 -9.701 1.00 0.00 H new ATOM 754 N CYS A 50 -2.096 -19.983 -8.601 1.00 0.00 N ATOM 755 CA CYS A 50 -1.405 -21.257 -8.757 1.00 0.00 C ATOM 756 C CYS A 50 -1.631 -21.831 -10.152 1.00 0.00 C ATOM 757 O CYS A 50 -2.367 -21.262 -10.958 1.00 0.00 O ATOM 758 CB CYS A 50 -1.884 -22.253 -7.699 1.00 0.00 C ATOM 759 SG CYS A 50 -0.642 -23.504 -7.239 1.00 0.00 S ATOM 0 H CYS A 50 -2.698 -19.928 -7.779 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.337 -21.082 -8.625 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.179 -21.703 -6.805 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.775 -22.760 -8.070 1.00 0.00 H new ATOM 0 HG CYS A 50 0.484 -22.916 -6.962 1.00 0.00 H new ATOM 764 N SER A 51 -0.992 -22.963 -10.431 1.00 0.00 N ATOM 765 CA SER A 51 -1.120 -23.614 -11.729 1.00 0.00 C ATOM 766 C SER A 51 -1.518 -25.077 -11.567 1.00 0.00 C ATOM 767 O SER A 51 -2.047 -25.696 -12.491 1.00 0.00 O ATOM 768 CB SER A 51 0.195 -23.514 -12.505 1.00 0.00 C ATOM 769 OG SER A 51 0.191 -24.378 -13.628 1.00 0.00 O ATOM 0 H SER A 51 -0.380 -23.448 -9.775 1.00 0.00 H new ATOM 0 HA SER A 51 -1.904 -23.103 -12.288 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.350 -22.486 -12.833 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.028 -23.768 -11.850 1.00 0.00 H new ATOM 0 HG SER A 51 1.041 -24.295 -14.108 1.00 0.00 H new ATOM 775 N LYS A 52 -1.261 -25.626 -10.385 1.00 0.00 N ATOM 776 CA LYS A 52 -1.593 -27.017 -10.098 1.00 0.00 C ATOM 777 C LYS A 52 -3.061 -27.157 -9.708 1.00 0.00 C ATOM 778 O LYS A 52 -3.762 -28.044 -10.195 1.00 0.00 O ATOM 779 CB LYS A 52 -0.703 -27.554 -8.975 1.00 0.00 C ATOM 780 CG LYS A 52 0.773 -27.588 -9.332 1.00 0.00 C ATOM 781 CD LYS A 52 1.642 -27.761 -8.097 1.00 0.00 C ATOM 782 CE LYS A 52 2.951 -28.458 -8.431 1.00 0.00 C ATOM 783 NZ LYS A 52 4.000 -27.493 -8.860 1.00 0.00 N ATOM 0 H LYS A 52 -0.823 -25.129 -9.609 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.418 -27.600 -11.002 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.839 -26.936 -8.088 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.029 -28.561 -8.715 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.961 -28.406 -10.028 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.046 -26.665 -9.844 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.850 -26.786 -7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.101 -28.340 -7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.301 -29.011 -7.559 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.782 -29.187 -9.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.748 -28.000 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.577 -26.774 -9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.409 -27.030 -8.023 1.00 0.00 H new ATOM 797 N CYS A 53 -3.522 -26.274 -8.828 1.00 0.00 N ATOM 798 CA CYS A 53 -4.906 -26.298 -8.373 1.00 0.00 C ATOM 799 C CYS A 53 -5.683 -25.108 -8.930 1.00 0.00 C ATOM 800 O CYS A 53 -6.784 -25.263 -9.457 1.00 0.00 O ATOM 801 CB CYS A 53 -4.964 -26.287 -6.844 1.00 0.00 C ATOM 802 SG CYS A 53 -4.247 -24.794 -6.084 1.00 0.00 S ATOM 0 H CYS A 53 -2.956 -25.532 -8.416 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.366 -27.215 -8.741 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.004 -26.378 -6.530 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.438 -27.163 -6.465 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.088 -24.549 -6.619 1.00 0.00 H new ATOM 807 N GLY A 54 -5.099 -23.919 -8.811 1.00 0.00 N ATOM 808 CA GLY A 54 -5.749 -22.721 -9.308 1.00 0.00 C ATOM 809 C GLY A 54 -6.102 -21.750 -8.198 1.00 0.00 C ATOM 810 O GLY A 54 -7.031 -20.953 -8.331 1.00 0.00 O ATOM 0 H GLY A 54 -4.188 -23.765 -8.379 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.093 -22.226 -10.025 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.656 -22.999 -9.845 1.00 0.00 H new ATOM 814 N LYS A 55 -5.361 -21.818 -7.097 1.00 0.00 N ATOM 815 CA LYS A 55 -5.600 -20.940 -5.958 1.00 0.00 C ATOM 816 C LYS A 55 -5.057 -19.540 -6.227 1.00 0.00 C ATOM 817 O LYS A 55 -4.274 -19.334 -7.155 1.00 0.00 O ATOM 818 CB LYS A 55 -4.950 -21.517 -4.698 1.00 0.00 C ATOM 819 CG LYS A 55 -5.869 -22.428 -3.903 1.00 0.00 C ATOM 820 CD LYS A 55 -5.110 -23.181 -2.823 1.00 0.00 C ATOM 821 CE LYS A 55 -6.048 -23.999 -1.949 1.00 0.00 C ATOM 822 NZ LYS A 55 -6.560 -25.203 -2.660 1.00 0.00 N ATOM 0 H LYS A 55 -4.589 -22.473 -6.970 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.677 -20.870 -5.805 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.057 -22.074 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.624 -20.696 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.663 -21.837 -3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.348 -23.139 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.375 -23.840 -3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.559 -22.473 -2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.525 -24.307 -1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.887 -23.378 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.196 -25.734 -2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.081 -24.908 -3.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.761 -25.809 -2.936 1.00 0.00 H new ATOM 836 N THR A 56 -5.477 -18.580 -5.409 1.00 0.00 N ATOM 837 CA THR A 56 -5.033 -17.200 -5.558 1.00 0.00 C ATOM 838 C THR A 56 -4.091 -16.800 -4.428 1.00 0.00 C ATOM 839 O THR A 56 -4.325 -17.131 -3.266 1.00 0.00 O ATOM 840 CB THR A 56 -6.226 -16.226 -5.587 1.00 0.00 C ATOM 841 OG1 THR A 56 -7.155 -16.559 -4.549 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.927 -16.269 -6.936 1.00 0.00 C ATOM 0 H THR A 56 -6.125 -18.733 -4.636 1.00 0.00 H new ATOM 0 HA THR A 56 -4.502 -17.140 -6.508 1.00 0.00 H new ATOM 0 HB THR A 56 -5.847 -15.217 -5.425 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.910 -15.934 -4.573 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.766 -15.573 -6.932 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.225 -15.987 -7.720 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.294 -17.278 -7.124 1.00 0.00 H new ATOM 850 N PHE A 57 -3.026 -16.085 -4.777 1.00 0.00 N ATOM 851 CA PHE A 57 -2.049 -15.639 -3.791 1.00 0.00 C ATOM 852 C PHE A 57 -1.743 -14.154 -3.961 1.00 0.00 C ATOM 853 O PHE A 57 -1.724 -13.635 -5.078 1.00 0.00 O ATOM 854 CB PHE A 57 -0.760 -16.454 -3.915 1.00 0.00 C ATOM 855 CG PHE A 57 -0.939 -17.912 -3.600 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.484 -18.775 -4.536 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.563 -18.418 -2.366 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.650 -20.117 -4.249 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.726 -19.759 -2.074 1.00 0.00 C ATOM 860 CZ PHE A 57 -1.272 -20.609 -3.016 1.00 0.00 C ATOM 0 H PHE A 57 -2.818 -15.802 -5.735 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.475 -15.793 -2.799 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.373 -16.355 -4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.009 -16.035 -3.245 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.783 -18.395 -5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.138 -17.758 -1.625 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.075 -20.780 -4.988 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.427 -20.142 -1.110 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.403 -21.657 -2.788 1.00 0.00 H new ATOM 870 N THR A 58 -1.504 -13.474 -2.844 1.00 0.00 N ATOM 871 CA THR A 58 -1.202 -12.048 -2.867 1.00 0.00 C ATOM 872 C THR A 58 0.211 -11.795 -3.380 1.00 0.00 C ATOM 873 O THR A 58 0.438 -10.888 -4.181 1.00 0.00 O ATOM 874 CB THR A 58 -1.348 -11.420 -1.469 1.00 0.00 C ATOM 875 OG1 THR A 58 -2.659 -11.675 -0.952 1.00 0.00 O ATOM 876 CG2 THR A 58 -1.101 -9.920 -1.521 1.00 0.00 C ATOM 0 H THR A 58 -1.514 -13.888 -1.912 1.00 0.00 H new ATOM 0 HA THR A 58 -1.920 -11.583 -3.542 1.00 0.00 H new ATOM 0 HB THR A 58 -0.605 -11.872 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.743 -11.274 -0.062 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.210 -9.498 -0.522 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.092 -9.730 -1.887 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.824 -9.455 -2.191 1.00 0.00 H new ATOM 884 N ARG A 59 1.159 -12.602 -2.914 1.00 0.00 N ATOM 885 CA ARG A 59 2.551 -12.464 -3.326 1.00 0.00 C ATOM 886 C ARG A 59 2.969 -13.625 -4.224 1.00 0.00 C ATOM 887 O ARG A 59 2.367 -14.698 -4.190 1.00 0.00 O ATOM 888 CB ARG A 59 3.463 -12.398 -2.100 1.00 0.00 C ATOM 889 CG ARG A 59 3.137 -11.250 -1.159 1.00 0.00 C ATOM 890 CD ARG A 59 4.000 -11.294 0.093 1.00 0.00 C ATOM 891 NE ARG A 59 5.412 -11.079 -0.208 1.00 0.00 N ATOM 892 CZ ARG A 59 5.908 -9.916 -0.614 1.00 0.00 C ATOM 893 NH1 ARG A 59 5.110 -8.868 -0.767 1.00 0.00 N ATOM 894 NH2 ARG A 59 7.206 -9.798 -0.868 1.00 0.00 N ATOM 0 H ARG A 59 0.988 -13.358 -2.251 1.00 0.00 H new ATOM 0 HA ARG A 59 2.647 -11.537 -3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.390 -13.338 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.497 -12.302 -2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.289 -10.301 -1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.085 -11.295 -0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.659 -10.533 0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.877 -12.259 0.584 1.00 0.00 H new ATOM 0 HE ARG A 59 6.053 -11.865 -0.101 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.112 -8.954 -0.573 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.494 -7.976 -1.079 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.824 -10.601 -0.751 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.585 -8.904 -1.180 1.00 0.00 H new ATOM 908 N ARG A 60 4.005 -13.402 -5.026 1.00 0.00 N ATOM 909 CA ARG A 60 4.503 -14.428 -5.934 1.00 0.00 C ATOM 910 C ARG A 60 5.294 -15.488 -5.174 1.00 0.00 C ATOM 911 O ARG A 60 4.962 -16.672 -5.214 1.00 0.00 O ATOM 912 CB ARG A 60 5.382 -13.798 -7.017 1.00 0.00 C ATOM 913 CG ARG A 60 5.810 -14.776 -8.099 1.00 0.00 C ATOM 914 CD ARG A 60 7.160 -14.399 -8.688 1.00 0.00 C ATOM 915 NE ARG A 60 7.084 -13.184 -9.496 1.00 0.00 N ATOM 916 CZ ARG A 60 6.878 -13.186 -10.808 1.00 0.00 C ATOM 917 NH1 ARG A 60 6.727 -14.332 -11.457 1.00 0.00 N ATOM 918 NH2 ARG A 60 6.822 -12.040 -11.474 1.00 0.00 N ATOM 0 H ARG A 60 4.516 -12.520 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 60 3.646 -14.908 -6.406 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.840 -12.973 -7.479 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.271 -13.374 -6.550 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.862 -15.782 -7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.060 -14.797 -8.890 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.880 -14.254 -7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.530 -15.220 -9.302 1.00 0.00 H new ATOM 0 HE ARG A 60 7.195 -12.285 -9.027 1.00 0.00 H new ATOM 0 HH11 ARG A 60 6.769 -15.215 -10.949 1.00 0.00 H new ATOM 0 HH12 ARG A 60 6.569 -14.330 -12.465 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.937 -11.156 -10.978 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.664 -12.043 -12.482 1.00 0.00 H new ATOM 932 N ASN A 61 6.344 -15.054 -4.484 1.00 0.00 N ATOM 933 CA ASN A 61 7.183 -15.966 -3.715 1.00 0.00 C ATOM 934 C ASN A 61 6.332 -16.966 -2.939 1.00 0.00 C ATOM 935 O ASN A 61 6.563 -18.174 -2.998 1.00 0.00 O ATOM 936 CB ASN A 61 8.075 -15.181 -2.751 1.00 0.00 C ATOM 937 CG ASN A 61 9.091 -14.319 -3.475 1.00 0.00 C ATOM 938 OD1 ASN A 61 9.052 -13.091 -3.391 1.00 0.00 O ATOM 939 ND2 ASN A 61 10.008 -14.960 -4.191 1.00 0.00 N ATOM 0 H ASN A 61 6.634 -14.077 -4.442 1.00 0.00 H new ATOM 0 HA ASN A 61 7.812 -16.518 -4.414 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.453 -14.549 -2.117 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.596 -15.877 -2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 61 10.718 -14.433 -4.700 1.00 0.00 H new ATOM 0 HD22 ASN A 61 10.002 -15.979 -4.232 1.00 0.00 H new ATOM 946 N THR A 62 5.345 -16.454 -2.210 1.00 0.00 N ATOM 947 CA THR A 62 4.459 -17.301 -1.421 1.00 0.00 C ATOM 948 C THR A 62 3.794 -18.362 -2.291 1.00 0.00 C ATOM 949 O THR A 62 3.667 -19.518 -1.889 1.00 0.00 O ATOM 950 CB THR A 62 3.367 -16.472 -0.719 1.00 0.00 C ATOM 951 OG1 THR A 62 3.969 -15.442 0.075 1.00 0.00 O ATOM 952 CG2 THR A 62 2.499 -17.356 0.163 1.00 0.00 C ATOM 0 H THR A 62 5.139 -15.457 -2.150 1.00 0.00 H new ATOM 0 HA THR A 62 5.077 -17.788 -0.667 1.00 0.00 H new ATOM 0 HB THR A 62 2.737 -16.020 -1.485 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.269 -14.918 0.517 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.735 -16.748 0.648 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.020 -18.121 -0.448 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.119 -17.833 0.922 1.00 0.00 H new ATOM 960 N MET A 63 3.371 -17.961 -3.485 1.00 0.00 N ATOM 961 CA MET A 63 2.720 -18.879 -4.413 1.00 0.00 C ATOM 962 C MET A 63 3.713 -19.904 -4.951 1.00 0.00 C ATOM 963 O MET A 63 3.463 -21.108 -4.905 1.00 0.00 O ATOM 964 CB MET A 63 2.090 -18.105 -5.573 1.00 0.00 C ATOM 965 CG MET A 63 1.237 -18.969 -6.488 1.00 0.00 C ATOM 966 SD MET A 63 2.184 -19.692 -7.841 1.00 0.00 S ATOM 967 CE MET A 63 2.002 -18.428 -9.096 1.00 0.00 C ATOM 0 H MET A 63 3.467 -17.007 -3.833 1.00 0.00 H new ATOM 0 HA MET A 63 1.936 -19.408 -3.871 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.476 -17.300 -5.170 1.00 0.00 H new ATOM 0 HB3 MET A 63 2.881 -17.639 -6.160 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.778 -19.767 -5.904 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.426 -18.367 -6.898 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.245 -18.847 -10.072 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.974 -18.066 -9.102 1.00 0.00 H new ATOM 0 HE3 MET A 63 2.677 -17.600 -8.879 1.00 0.00 H new ATOM 977 N ALA A 64 4.841 -19.417 -5.460 1.00 0.00 N ATOM 978 CA ALA A 64 5.872 -20.291 -6.005 1.00 0.00 C ATOM 979 C ALA A 64 6.182 -21.438 -5.048 1.00 0.00 C ATOM 980 O ALA A 64 6.272 -22.595 -5.459 1.00 0.00 O ATOM 981 CB ALA A 64 7.134 -19.496 -6.304 1.00 0.00 C ATOM 0 H ALA A 64 5.063 -18.423 -5.506 1.00 0.00 H new ATOM 0 HA ALA A 64 5.496 -20.719 -6.934 1.00 0.00 H new ATOM 0 HB1 ALA A 64 7.896 -20.162 -6.710 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.909 -18.716 -7.031 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.503 -19.040 -5.385 1.00 0.00 H new ATOM 987 N ARG A 65 6.344 -21.109 -3.770 1.00 0.00 N ATOM 988 CA ARG A 65 6.646 -22.111 -2.756 1.00 0.00 C ATOM 989 C ARG A 65 5.479 -23.080 -2.584 1.00 0.00 C ATOM 990 O ARG A 65 5.670 -24.295 -2.533 1.00 0.00 O ATOM 991 CB ARG A 65 6.963 -21.436 -1.420 1.00 0.00 C ATOM 992 CG ARG A 65 8.194 -20.546 -1.464 1.00 0.00 C ATOM 993 CD ARG A 65 8.119 -19.440 -0.423 1.00 0.00 C ATOM 994 NE ARG A 65 9.419 -18.816 -0.193 1.00 0.00 N ATOM 995 CZ ARG A 65 10.331 -19.304 0.640 1.00 0.00 C ATOM 996 NH1 ARG A 65 10.086 -20.416 1.319 1.00 0.00 N ATOM 997 NH2 ARG A 65 11.491 -18.679 0.796 1.00 0.00 N ATOM 0 H ARG A 65 6.271 -20.156 -3.413 1.00 0.00 H new ATOM 0 HA ARG A 65 7.518 -22.675 -3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.105 -20.839 -1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.107 -22.204 -0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.086 -21.148 -1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.292 -20.107 -2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.406 -18.683 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.742 -19.849 0.514 1.00 0.00 H new ATOM 0 HE ARG A 65 9.639 -17.958 -0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.195 -20.899 1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.788 -20.789 1.958 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.683 -17.823 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.191 -19.055 1.436 1.00 0.00 H new ATOM 1011 N HIS A 66 4.271 -22.533 -2.496 1.00 0.00 N ATOM 1012 CA HIS A 66 3.073 -23.348 -2.330 1.00 0.00 C ATOM 1013 C HIS A 66 2.989 -24.416 -3.416 1.00 0.00 C ATOM 1014 O HIS A 66 2.695 -25.578 -3.136 1.00 0.00 O ATOM 1015 CB HIS A 66 1.823 -22.469 -2.365 1.00 0.00 C ATOM 1016 CG HIS A 66 0.574 -23.216 -2.719 1.00 0.00 C ATOM 1017 ND1 HIS A 66 -0.123 -23.988 -1.813 1.00 0.00 N ATOM 1018 CD2 HIS A 66 -0.103 -23.306 -3.887 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -1.174 -24.521 -2.410 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -1.185 -24.123 -3.669 1.00 0.00 N ATOM 0 H HIS A 66 4.096 -21.529 -2.537 1.00 0.00 H new ATOM 0 HA HIS A 66 3.132 -23.843 -1.361 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.692 -22.000 -1.390 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.973 -21.667 -3.087 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.133 -24.126 -0.835 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.159 -22.825 -4.818 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.901 -25.172 -1.947 1.00 0.00 H new ATOM 1028 N ALA A 67 3.247 -24.014 -4.656 1.00 0.00 N ATOM 1029 CA ALA A 67 3.201 -24.937 -5.784 1.00 0.00 C ATOM 1030 C ALA A 67 3.949 -26.227 -5.468 1.00 0.00 C ATOM 1031 O ALA A 67 3.411 -27.323 -5.626 1.00 0.00 O ATOM 1032 CB ALA A 67 3.781 -24.279 -7.028 1.00 0.00 C ATOM 0 H ALA A 67 3.490 -23.055 -4.905 1.00 0.00 H new ATOM 0 HA ALA A 67 2.158 -25.190 -5.973 1.00 0.00 H new ATOM 0 HB1 ALA A 67 3.740 -24.979 -7.862 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.201 -23.389 -7.273 1.00 0.00 H new ATOM 0 HB3 ALA A 67 4.817 -23.997 -6.841 1.00 0.00 H new ATOM 1038 N ASP A 68 5.193 -26.090 -5.021 1.00 0.00 N ATOM 1039 CA ASP A 68 6.015 -27.246 -4.682 1.00 0.00 C ATOM 1040 C ASP A 68 5.209 -28.275 -3.896 1.00 0.00 C ATOM 1041 O ASP A 68 5.082 -29.427 -4.310 1.00 0.00 O ATOM 1042 CB ASP A 68 7.237 -26.810 -3.872 1.00 0.00 C ATOM 1043 CG ASP A 68 8.157 -25.897 -4.659 1.00 0.00 C ATOM 1044 OD1 ASP A 68 7.653 -25.141 -5.515 1.00 0.00 O ATOM 1045 OD2 ASP A 68 9.382 -25.939 -4.417 1.00 0.00 O ATOM 0 H ASP A 68 5.654 -25.190 -4.885 1.00 0.00 H new ATOM 0 HA ASP A 68 6.350 -27.707 -5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.907 -26.297 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.792 -27.692 -3.553 1.00 0.00 H new ATOM 1050 N ASN A 69 4.667 -27.851 -2.759 1.00 0.00 N ATOM 1051 CA ASN A 69 3.874 -28.736 -1.914 1.00 0.00 C ATOM 1052 C ASN A 69 2.520 -29.031 -2.553 1.00 0.00 C ATOM 1053 O ASN A 69 1.835 -29.981 -2.173 1.00 0.00 O ATOM 1054 CB ASN A 69 3.673 -28.111 -0.532 1.00 0.00 C ATOM 1055 CG ASN A 69 4.957 -28.063 0.273 1.00 0.00 C ATOM 1056 OD1 ASN A 69 5.662 -29.064 0.399 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.267 -26.894 0.824 1.00 0.00 N ATOM 0 H ASN A 69 4.762 -26.900 -2.402 1.00 0.00 H new ATOM 0 HA ASN A 69 4.416 -29.675 -1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.281 -27.100 -0.647 1.00 0.00 H new ATOM 0 HB3 ASN A 69 2.924 -28.682 0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 69 6.119 -26.801 1.377 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.653 -26.090 0.693 1.00 0.00 H new ATOM 1064 N CYS A 70 2.140 -28.209 -3.526 1.00 0.00 N ATOM 1065 CA CYS A 70 0.869 -28.380 -4.219 1.00 0.00 C ATOM 1066 C CYS A 70 0.964 -29.488 -5.265 1.00 0.00 C ATOM 1067 O CYS A 70 2.035 -29.748 -5.812 1.00 0.00 O ATOM 1068 CB CYS A 70 0.448 -27.069 -4.885 1.00 0.00 C ATOM 1069 SG CYS A 70 -1.250 -27.083 -5.546 1.00 0.00 S ATOM 0 H CYS A 70 2.695 -27.418 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 70 0.117 -28.664 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.538 -26.260 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.141 -26.847 -5.697 1.00 0.00 H new ATOM 0 HG CYS A 70 -1.880 -26.019 -5.146 1.00 0.00 H new ATOM 1074 N ALA A 71 -0.164 -30.135 -5.537 1.00 0.00 N ATOM 1075 CA ALA A 71 -0.209 -31.212 -6.518 1.00 0.00 C ATOM 1076 C ALA A 71 -1.327 -30.987 -7.530 1.00 0.00 C ATOM 1077 O ALA A 71 -1.145 -31.196 -8.728 1.00 0.00 O ATOM 1078 CB ALA A 71 -0.386 -32.553 -5.822 1.00 0.00 C ATOM 0 H ALA A 71 -1.059 -29.932 -5.092 1.00 0.00 H new ATOM 0 HA ALA A 71 0.738 -31.218 -7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.418 -33.348 -6.567 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.450 -32.724 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.317 -32.549 -5.256 1.00 0.00 H new ATOM 1084 N GLY A 72 -2.487 -30.561 -7.038 1.00 0.00 N ATOM 1085 CA GLY A 72 -3.618 -30.315 -7.913 1.00 0.00 C ATOM 1086 C GLY A 72 -4.799 -29.713 -7.178 1.00 0.00 C ATOM 1087 O GLY A 72 -4.711 -29.358 -6.003 1.00 0.00 O ATOM 0 H GLY A 72 -2.663 -30.382 -6.049 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.313 -29.644 -8.716 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -3.923 -31.252 -8.379 1.00 0.00 H new ATOM 1091 N PRO A 73 -5.937 -29.589 -7.879 1.00 0.00 N ATOM 1092 CA PRO A 73 -7.162 -29.024 -7.306 1.00 0.00 C ATOM 1093 C PRO A 73 -7.790 -29.941 -6.262 1.00 0.00 C ATOM 1094 O PRO A 73 -7.397 -31.100 -6.123 1.00 0.00 O ATOM 1095 CB PRO A 73 -8.087 -28.881 -8.517 1.00 0.00 C ATOM 1096 CG PRO A 73 -7.601 -29.902 -9.487 1.00 0.00 C ATOM 1097 CD PRO A 73 -6.114 -29.992 -9.284 1.00 0.00 C ATOM 0 HA PRO A 73 -6.973 -28.086 -6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -9.127 -29.058 -8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.035 -27.877 -8.939 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -8.078 -30.866 -9.310 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.838 -29.612 -10.511 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -5.744 -31.002 -9.462 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.575 -29.331 -9.963 1.00 0.00 H new