USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 488 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 26 HIS : no HE2:sc= -9.2! C(o=-16!,f=-24!) USER MOD Set 1.2: A 30 HIS : no HE2:sc= -7.2! C(o=-16!,f=-21!) USER MOD Set 2.1: A 22 SER OG : rot -138:sc= 0.0107 USER MOD Set 2.2: A 44 CYS SG : rot 128:sc= -6.62! USER MOD Set 3.1: A 12 MET CE :methyl 162:sc= -1.39 (180deg=-2.03) USER MOD Set 3.2: A 20 GLN : amide:sc= -1.28 K(o=-2.7,f=-7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.176 USER MOD Single : A 14 SER OG : rot -151:sc= -0.21 USER MOD Single : A 15 TYR OH : rot 177:sc= -1.77 USER MOD Single : A 21 THR OG1 : rot 94:sc= 1.14 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0169) USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0296) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= -0.0118 (180deg=-0.431) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.77 K(o=-2.8,f=-2.2) USER MOD Single : A 38 SER OG : rot 33:sc= 0.483 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.0574 (180deg=-0.549) USER MOD Single : A 45 SER OG : rot -63:sc= 0.0636 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -171:sc= -0.172 (180deg=-0.452) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 169:sc= -4.29! (180deg=-4.54!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 MET CE :methyl 162:sc= -0.116 (180deg=-0.292) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -0.204 (180deg=-0.868) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 11 -9.033 -5.547 4.232 1.00 0.00 N ATOM 155 CA LYS A 11 -8.728 -4.175 3.719 1.00 0.00 C ATOM 156 C LYS A 11 -7.361 -3.681 4.224 1.00 0.00 C ATOM 157 O LYS A 11 -7.230 -3.201 5.330 1.00 0.00 O ATOM 158 CB LYS A 11 -9.855 -3.172 4.172 1.00 0.00 C ATOM 159 CG LYS A 11 -10.649 -3.719 5.381 1.00 0.00 C ATOM 160 CD LYS A 11 -9.734 -3.853 6.605 1.00 0.00 C ATOM 161 CE LYS A 11 -10.588 -4.232 7.821 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.773 -4.189 9.067 1.00 0.00 N ATOM 0 HA LYS A 11 -8.693 -4.221 2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.407 -2.214 4.434 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.536 -2.989 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.479 -3.051 5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.079 -4.689 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.973 -4.613 6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.210 -2.915 6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.431 -3.547 7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.002 -5.231 7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.368 -4.448 9.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.982 -4.860 8.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.399 -3.228 9.204 1.00 0.00 H new ATOM 176 N MET A 12 -6.376 -3.815 3.382 1.00 0.00 N ATOM 177 CA MET A 12 -5.013 -3.374 3.761 1.00 0.00 C ATOM 178 C MET A 12 -4.962 -1.856 3.940 1.00 0.00 C ATOM 179 O MET A 12 -5.818 -1.141 3.456 1.00 0.00 O ATOM 180 CB MET A 12 -4.051 -3.783 2.604 1.00 0.00 C ATOM 181 CG MET A 12 -3.407 -5.136 2.916 1.00 0.00 C ATOM 182 SD MET A 12 -2.585 -5.985 1.555 1.00 0.00 S ATOM 183 CE MET A 12 -1.773 -4.525 0.866 1.00 0.00 C ATOM 0 H MET A 12 -6.460 -4.212 2.446 1.00 0.00 H new ATOM 0 HA MET A 12 -4.724 -3.837 4.704 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.601 -3.840 1.665 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.279 -3.024 2.475 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.678 -4.988 3.713 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.180 -5.796 3.310 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.958 -4.836 0.212 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.495 -3.943 0.294 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.375 -3.914 1.676 1.00 0.00 H new ATOM 193 N SER A 13 -3.951 -1.397 4.636 1.00 0.00 N ATOM 194 CA SER A 13 -3.820 0.063 4.858 1.00 0.00 C ATOM 195 C SER A 13 -3.260 0.727 3.608 1.00 0.00 C ATOM 196 O SER A 13 -2.859 0.056 2.682 1.00 0.00 O ATOM 197 CB SER A 13 -2.850 0.298 6.030 1.00 0.00 C ATOM 198 OG SER A 13 -2.978 1.685 6.312 1.00 0.00 O ATOM 0 H SER A 13 -3.219 -1.971 5.055 1.00 0.00 H new ATOM 0 HA SER A 13 -4.798 0.489 5.083 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.114 -0.311 6.895 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.827 0.039 5.759 1.00 0.00 H new ATOM 0 HG SER A 13 -2.388 1.923 7.057 1.00 0.00 H new ATOM 204 N SER A 14 -3.228 2.025 3.605 1.00 0.00 N ATOM 205 CA SER A 14 -2.699 2.732 2.425 1.00 0.00 C ATOM 206 C SER A 14 -1.227 2.445 2.239 1.00 0.00 C ATOM 207 O SER A 14 -0.749 2.336 1.126 1.00 0.00 O ATOM 208 CB SER A 14 -2.900 4.225 2.661 1.00 0.00 C ATOM 209 OG SER A 14 -2.055 4.515 3.761 1.00 0.00 O ATOM 0 H SER A 14 -3.545 2.622 4.369 1.00 0.00 H new ATOM 0 HA SER A 14 -3.220 2.398 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.626 4.809 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.941 4.457 2.885 1.00 0.00 H new ATOM 0 HG SER A 14 -2.428 5.264 4.272 1.00 0.00 H new ATOM 215 N TYR A 15 -0.530 2.326 3.326 1.00 0.00 N ATOM 216 CA TYR A 15 0.914 2.045 3.223 1.00 0.00 C ATOM 217 C TYR A 15 1.104 0.623 2.766 1.00 0.00 C ATOM 218 O TYR A 15 1.850 0.352 1.856 1.00 0.00 O ATOM 219 CB TYR A 15 1.567 2.225 4.624 1.00 0.00 C ATOM 220 CG TYR A 15 2.947 1.533 4.652 1.00 0.00 C ATOM 221 CD1 TYR A 15 3.824 1.664 3.588 1.00 0.00 C ATOM 222 CD2 TYR A 15 3.309 0.736 5.716 1.00 0.00 C ATOM 223 CE1 TYR A 15 5.030 1.008 3.590 1.00 0.00 C ATOM 224 CE2 TYR A 15 4.521 0.080 5.715 1.00 0.00 C ATOM 225 CZ TYR A 15 5.388 0.210 4.651 1.00 0.00 C ATOM 226 OH TYR A 15 6.574 -0.476 4.633 1.00 0.00 O ATOM 0 H TYR A 15 -0.897 2.411 4.274 1.00 0.00 H new ATOM 0 HA TYR A 15 1.377 2.727 2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.677 3.286 4.850 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.922 1.801 5.393 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.556 2.288 2.748 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.639 0.625 6.556 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.702 1.120 2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.794 -0.541 6.555 1.00 0.00 H new ATOM 0 HH TYR A 15 6.690 -0.951 5.482 1.00 0.00 H new ATOM 236 N ALA A 16 0.436 -0.264 3.427 1.00 0.00 N ATOM 237 CA ALA A 16 0.556 -1.671 3.052 1.00 0.00 C ATOM 238 C ALA A 16 0.224 -1.848 1.578 1.00 0.00 C ATOM 239 O ALA A 16 0.740 -2.733 0.926 1.00 0.00 O ATOM 240 CB ALA A 16 -0.429 -2.481 3.894 1.00 0.00 C ATOM 0 H ALA A 16 -0.187 -0.068 4.211 1.00 0.00 H new ATOM 0 HA ALA A 16 1.576 -2.013 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.354 -3.535 3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.193 -2.356 4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.444 -2.130 3.705 1.00 0.00 H new ATOM 246 N PHE A 17 -0.620 -0.987 1.067 1.00 0.00 N ATOM 247 CA PHE A 17 -0.982 -1.104 -0.363 1.00 0.00 C ATOM 248 C PHE A 17 0.228 -0.771 -1.215 1.00 0.00 C ATOM 249 O PHE A 17 0.434 -1.336 -2.276 1.00 0.00 O ATOM 250 CB PHE A 17 -2.147 -0.095 -0.651 1.00 0.00 C ATOM 251 CG PHE A 17 -3.412 -0.843 -1.093 1.00 0.00 C ATOM 252 CD1 PHE A 17 -3.565 -1.239 -2.408 1.00 0.00 C ATOM 253 CD2 PHE A 17 -4.440 -1.081 -0.196 1.00 0.00 C ATOM 254 CE1 PHE A 17 -4.728 -1.853 -2.821 1.00 0.00 C ATOM 255 CE2 PHE A 17 -5.599 -1.697 -0.614 1.00 0.00 C ATOM 256 CZ PHE A 17 -5.743 -2.079 -1.924 1.00 0.00 C ATOM 0 H PHE A 17 -1.064 -0.222 1.575 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.304 -2.118 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.358 0.490 0.244 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.843 0.608 -1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.768 -1.066 -3.117 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.332 -0.782 0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.841 -2.157 -3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.396 -1.880 0.091 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.655 -2.558 -2.250 1.00 0.00 H new ATOM 266 N PHE A 18 1.007 0.138 -0.728 1.00 0.00 N ATOM 267 CA PHE A 18 2.213 0.540 -1.471 1.00 0.00 C ATOM 268 C PHE A 18 3.303 -0.507 -1.273 1.00 0.00 C ATOM 269 O PHE A 18 4.258 -0.553 -2.023 1.00 0.00 O ATOM 270 CB PHE A 18 2.680 1.924 -0.942 1.00 0.00 C ATOM 271 CG PHE A 18 4.158 2.159 -1.265 1.00 0.00 C ATOM 272 CD1 PHE A 18 5.140 1.590 -0.481 1.00 0.00 C ATOM 273 CD2 PHE A 18 4.529 2.953 -2.337 1.00 0.00 C ATOM 274 CE1 PHE A 18 6.467 1.810 -0.756 1.00 0.00 C ATOM 275 CE2 PHE A 18 5.863 3.172 -2.612 1.00 0.00 C ATOM 276 CZ PHE A 18 6.831 2.600 -1.821 1.00 0.00 C ATOM 0 H PHE A 18 0.858 0.622 0.158 1.00 0.00 H new ATOM 0 HA PHE A 18 1.998 0.615 -2.537 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.075 2.713 -1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.526 1.977 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.863 0.966 0.356 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.771 3.403 -2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.227 1.361 -0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.147 3.793 -3.449 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.876 2.771 -2.036 1.00 0.00 H new ATOM 286 N VAL A 19 3.138 -1.344 -0.251 1.00 0.00 N ATOM 287 CA VAL A 19 4.156 -2.388 0.002 1.00 0.00 C ATOM 288 C VAL A 19 3.932 -3.548 -0.900 1.00 0.00 C ATOM 289 O VAL A 19 4.863 -4.053 -1.457 1.00 0.00 O ATOM 290 CB VAL A 19 4.094 -2.865 1.475 1.00 0.00 C ATOM 291 CG1 VAL A 19 5.044 -4.076 1.651 1.00 0.00 C ATOM 292 CG2 VAL A 19 4.562 -1.716 2.394 1.00 0.00 C ATOM 0 H VAL A 19 2.349 -1.333 0.396 1.00 0.00 H new ATOM 0 HA VAL A 19 5.139 -1.960 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 19 3.075 -3.153 1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.008 -4.420 2.685 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.731 -4.883 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.063 -3.778 1.403 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.522 -2.042 3.433 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.585 -1.440 2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.910 -0.853 2.259 1.00 0.00 H new ATOM 302 N GLN A 20 2.706 -3.984 -1.030 1.00 0.00 N ATOM 303 CA GLN A 20 2.491 -5.130 -1.923 1.00 0.00 C ATOM 304 C GLN A 20 2.901 -4.710 -3.300 1.00 0.00 C ATOM 305 O GLN A 20 3.258 -5.516 -4.134 1.00 0.00 O ATOM 306 CB GLN A 20 1.011 -5.552 -1.924 1.00 0.00 C ATOM 307 CG GLN A 20 0.131 -4.362 -2.275 1.00 0.00 C ATOM 308 CD GLN A 20 -1.298 -4.856 -2.521 1.00 0.00 C ATOM 309 OE1 GLN A 20 -2.260 -4.246 -2.100 1.00 0.00 O ATOM 310 NE2 GLN A 20 -1.477 -5.957 -3.202 1.00 0.00 N ATOM 0 H GLN A 20 1.879 -3.604 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 20 3.078 -5.983 -1.584 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.854 -6.356 -2.643 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.735 -5.943 -0.945 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.143 -3.632 -1.465 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.514 -3.859 -3.163 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.672 -6.473 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.421 -6.300 -3.378 1.00 0.00 H new ATOM 319 N THR A 21 2.842 -3.418 -3.504 1.00 0.00 N ATOM 320 CA THR A 21 3.222 -2.865 -4.807 1.00 0.00 C ATOM 321 C THR A 21 4.723 -2.803 -4.871 1.00 0.00 C ATOM 322 O THR A 21 5.310 -2.885 -5.933 1.00 0.00 O ATOM 323 CB THR A 21 2.629 -1.462 -4.928 1.00 0.00 C ATOM 324 OG1 THR A 21 1.230 -1.648 -4.926 1.00 0.00 O ATOM 325 CG2 THR A 21 2.928 -0.857 -6.293 1.00 0.00 C ATOM 0 H THR A 21 2.543 -2.732 -2.811 1.00 0.00 H new ATOM 0 HA THR A 21 2.849 -3.484 -5.623 1.00 0.00 H new ATOM 0 HB THR A 21 3.025 -0.827 -4.135 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.888 -1.551 -4.013 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.494 0.141 -6.351 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.007 -0.793 -6.434 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.497 -1.486 -7.072 1.00 0.00 H new ATOM 333 N SER A 22 5.328 -2.659 -3.709 1.00 0.00 N ATOM 334 CA SER A 22 6.806 -2.591 -3.655 1.00 0.00 C ATOM 335 C SER A 22 7.355 -4.002 -3.659 1.00 0.00 C ATOM 336 O SER A 22 8.495 -4.237 -3.997 1.00 0.00 O ATOM 337 CB SER A 22 7.224 -1.903 -2.345 1.00 0.00 C ATOM 338 OG SER A 22 8.626 -1.718 -2.486 1.00 0.00 O ATOM 0 H SER A 22 4.854 -2.587 -2.808 1.00 0.00 H new ATOM 0 HA SER A 22 7.189 -2.033 -4.510 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.707 -0.953 -2.211 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.988 -2.519 -1.477 1.00 0.00 H new ATOM 0 HG SER A 22 9.072 -1.938 -1.641 1.00 0.00 H new ATOM 344 N ARG A 23 6.502 -4.920 -3.282 1.00 0.00 N ATOM 345 CA ARG A 23 6.897 -6.348 -3.237 1.00 0.00 C ATOM 346 C ARG A 23 7.038 -6.907 -4.639 1.00 0.00 C ATOM 347 O ARG A 23 8.054 -7.474 -4.987 1.00 0.00 O ATOM 348 CB ARG A 23 5.785 -7.107 -2.469 1.00 0.00 C ATOM 349 CG ARG A 23 6.337 -8.412 -1.840 1.00 0.00 C ATOM 350 CD ARG A 23 5.511 -8.769 -0.579 1.00 0.00 C ATOM 351 NE ARG A 23 5.549 -10.246 -0.381 1.00 0.00 N ATOM 352 CZ ARG A 23 4.905 -11.019 -1.214 1.00 0.00 C ATOM 353 NH1 ARG A 23 4.241 -10.475 -2.197 1.00 0.00 N ATOM 354 NH2 ARG A 23 4.949 -12.313 -1.037 1.00 0.00 N ATOM 0 H ARG A 23 5.539 -4.732 -3.002 1.00 0.00 H new ATOM 0 HA ARG A 23 7.860 -6.461 -2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.376 -6.467 -1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.966 -7.344 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.287 -9.226 -2.563 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.387 -8.285 -1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.918 -8.261 0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.481 -8.430 -0.694 1.00 0.00 H new ATOM 0 HE ARG A 23 6.072 -10.649 0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.230 -9.461 -2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.733 -11.064 -2.857 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.480 -12.703 -0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.452 -12.933 -1.677 1.00 0.00 H new ATOM 368 N GLU A 24 6.020 -6.743 -5.417 1.00 0.00 N ATOM 369 CA GLU A 24 6.085 -7.259 -6.799 1.00 0.00 C ATOM 370 C GLU A 24 7.250 -6.614 -7.519 1.00 0.00 C ATOM 371 O GLU A 24 7.773 -7.150 -8.475 1.00 0.00 O ATOM 372 CB GLU A 24 4.784 -6.895 -7.525 1.00 0.00 C ATOM 373 CG GLU A 24 3.621 -7.652 -6.878 1.00 0.00 C ATOM 374 CD GLU A 24 2.296 -7.021 -7.315 1.00 0.00 C ATOM 375 OE1 GLU A 24 1.847 -7.397 -8.386 1.00 0.00 O ATOM 376 OE2 GLU A 24 1.810 -6.200 -6.555 1.00 0.00 O ATOM 0 H GLU A 24 5.150 -6.277 -5.160 1.00 0.00 H new ATOM 0 HA GLU A 24 6.216 -8.341 -6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.610 -5.820 -7.470 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.858 -7.152 -8.582 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.650 -8.702 -7.169 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.711 -7.620 -5.792 1.00 0.00 H new ATOM 383 N GLU A 25 7.627 -5.454 -7.039 1.00 0.00 N ATOM 384 CA GLU A 25 8.750 -4.722 -7.648 1.00 0.00 C ATOM 385 C GLU A 25 10.066 -5.251 -7.096 1.00 0.00 C ATOM 386 O GLU A 25 11.057 -5.335 -7.797 1.00 0.00 O ATOM 387 CB GLU A 25 8.597 -3.233 -7.279 1.00 0.00 C ATOM 388 CG GLU A 25 7.571 -2.585 -8.216 1.00 0.00 C ATOM 389 CD GLU A 25 7.349 -1.129 -7.801 1.00 0.00 C ATOM 390 OE1 GLU A 25 8.099 -0.688 -6.944 1.00 0.00 O ATOM 391 OE2 GLU A 25 6.443 -0.537 -8.363 1.00 0.00 O ATOM 0 H GLU A 25 7.192 -4.989 -6.242 1.00 0.00 H new ATOM 0 HA GLU A 25 8.747 -4.851 -8.730 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.274 -3.134 -6.243 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.557 -2.724 -7.364 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.924 -2.631 -9.246 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.630 -3.133 -8.177 1.00 0.00 H new ATOM 398 N HIS A 26 10.043 -5.606 -5.843 1.00 0.00 N ATOM 399 CA HIS A 26 11.270 -6.137 -5.202 1.00 0.00 C ATOM 400 C HIS A 26 11.521 -7.567 -5.675 1.00 0.00 C ATOM 401 O HIS A 26 12.581 -8.090 -5.516 1.00 0.00 O ATOM 402 CB HIS A 26 11.057 -6.099 -3.648 1.00 0.00 C ATOM 403 CG HIS A 26 11.749 -7.286 -2.941 1.00 0.00 C ATOM 404 ND1 HIS A 26 12.698 -7.189 -2.133 1.00 0.00 N ATOM 405 CD2 HIS A 26 11.468 -8.635 -3.013 1.00 0.00 C ATOM 406 CE1 HIS A 26 13.045 -8.324 -1.687 1.00 0.00 C ATOM 407 NE2 HIS A 26 12.312 -9.313 -2.193 1.00 0.00 N ATOM 0 H HIS A 26 9.225 -5.550 -5.236 1.00 0.00 H new ATOM 0 HA HIS A 26 12.138 -5.535 -5.472 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.448 -5.162 -3.251 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.990 -6.118 -3.428 1.00 0.00 H new ATOM 0 HD1 HIS A 26 13.138 -6.308 -1.866 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.698 -9.081 -3.625 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.845 -8.472 -0.977 1.00 0.00 H new ATOM 415 N LYS A 27 10.547 -8.167 -6.257 1.00 0.00 N ATOM 416 CA LYS A 27 10.758 -9.547 -6.724 1.00 0.00 C ATOM 417 C LYS A 27 11.808 -9.578 -7.860 1.00 0.00 C ATOM 418 O LYS A 27 12.051 -10.620 -8.440 1.00 0.00 O ATOM 419 CB LYS A 27 9.405 -10.089 -7.278 1.00 0.00 C ATOM 420 CG LYS A 27 8.595 -10.731 -6.149 1.00 0.00 C ATOM 421 CD LYS A 27 7.337 -11.381 -6.748 1.00 0.00 C ATOM 422 CE LYS A 27 6.683 -12.281 -5.701 1.00 0.00 C ATOM 423 NZ LYS A 27 6.116 -11.468 -4.589 1.00 0.00 N ATOM 0 H LYS A 27 9.623 -7.772 -6.430 1.00 0.00 H new ATOM 0 HA LYS A 27 11.115 -10.159 -5.895 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.835 -9.276 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.592 -10.821 -8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.196 -11.479 -5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.316 -9.980 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.636 -10.612 -7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.601 -11.964 -7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.894 -12.873 -6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.418 -12.983 -5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.603 -12.089 -3.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.887 -10.988 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.462 -10.758 -4.976 1.00 0.00 H new ATOM 437 N LYS A 28 12.423 -8.421 -8.131 1.00 0.00 N ATOM 438 CA LYS A 28 13.466 -8.334 -9.232 1.00 0.00 C ATOM 439 C LYS A 28 14.920 -8.205 -8.721 1.00 0.00 C ATOM 440 O LYS A 28 15.723 -9.095 -8.926 1.00 0.00 O ATOM 441 CB LYS A 28 13.151 -7.077 -10.067 1.00 0.00 C ATOM 442 CG LYS A 28 11.676 -7.104 -10.490 1.00 0.00 C ATOM 443 CD LYS A 28 11.369 -5.860 -11.333 1.00 0.00 C ATOM 444 CE LYS A 28 9.872 -5.827 -11.661 1.00 0.00 C ATOM 445 NZ LYS A 28 9.532 -6.862 -12.678 1.00 0.00 N ATOM 0 H LYS A 28 12.246 -7.545 -7.639 1.00 0.00 H new ATOM 0 HA LYS A 28 13.412 -9.263 -9.799 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.358 -6.179 -9.485 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.793 -7.041 -10.947 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.466 -8.007 -11.063 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.033 -7.129 -9.610 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.654 -4.959 -10.790 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.954 -5.876 -12.252 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.292 -5.997 -10.754 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.598 -4.840 -12.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.537 -6.757 -12.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.143 -6.744 -13.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.678 -7.808 -12.272 1.00 0.00 H new ATOM 459 N LYS A 29 15.224 -7.099 -8.057 1.00 0.00 N ATOM 460 CA LYS A 29 16.615 -6.891 -7.533 1.00 0.00 C ATOM 461 C LYS A 29 16.800 -7.526 -6.186 1.00 0.00 C ATOM 462 O LYS A 29 17.547 -7.029 -5.362 1.00 0.00 O ATOM 463 CB LYS A 29 16.886 -5.368 -7.422 1.00 0.00 C ATOM 464 CG LYS A 29 16.190 -4.641 -8.575 1.00 0.00 C ATOM 465 CD LYS A 29 16.578 -3.161 -8.538 1.00 0.00 C ATOM 466 CE LYS A 29 15.653 -2.377 -9.473 1.00 0.00 C ATOM 467 NZ LYS A 29 15.575 -3.040 -10.807 1.00 0.00 N ATOM 0 H LYS A 29 14.570 -6.342 -7.860 1.00 0.00 H new ATOM 0 HA LYS A 29 17.316 -7.359 -8.224 1.00 0.00 H new ATOM 0 HB2 LYS A 29 16.520 -4.991 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 29 17.958 -5.175 -7.451 1.00 0.00 H new ATOM 0 HG2 LYS A 29 16.480 -5.083 -9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 29 15.109 -4.749 -8.490 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.498 -2.777 -7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 29 17.616 -3.037 -8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.657 -2.309 -9.036 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.021 -1.358 -9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.226 -2.360 -11.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 16.520 -3.373 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.924 -3.850 -10.755 1.00 0.00 H new ATOM 481 N HIS A 30 16.104 -8.609 -5.981 1.00 0.00 N ATOM 482 CA HIS A 30 16.200 -9.332 -4.690 1.00 0.00 C ATOM 483 C HIS A 30 15.993 -10.862 -4.895 1.00 0.00 C ATOM 484 O HIS A 30 14.941 -11.399 -4.626 1.00 0.00 O ATOM 485 CB HIS A 30 15.106 -8.766 -3.763 1.00 0.00 C ATOM 486 CG HIS A 30 15.047 -7.237 -3.937 1.00 0.00 C ATOM 487 ND1 HIS A 30 14.568 -6.635 -4.922 1.00 0.00 N ATOM 488 CD2 HIS A 30 15.467 -6.258 -3.087 1.00 0.00 C ATOM 489 CE1 HIS A 30 14.634 -5.379 -4.774 1.00 0.00 C ATOM 490 NE2 HIS A 30 15.197 -5.039 -3.624 1.00 0.00 N ATOM 0 H HIS A 30 15.468 -9.025 -6.661 1.00 0.00 H new ATOM 0 HA HIS A 30 17.189 -9.193 -4.253 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.140 -9.210 -4.004 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.323 -9.019 -2.725 1.00 0.00 H new ATOM 0 HD1 HIS A 30 14.174 -7.097 -5.742 1.00 0.00 H new ATOM 0 HD2 HIS A 30 15.942 -6.425 -2.132 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.273 -4.667 -5.501 1.00 0.00 H new ATOM 498 N PRO A 31 17.026 -11.540 -5.395 1.00 0.00 N ATOM 499 CA PRO A 31 16.935 -12.982 -5.627 1.00 0.00 C ATOM 500 C PRO A 31 16.684 -13.737 -4.316 1.00 0.00 C ATOM 501 O PRO A 31 15.772 -14.533 -4.218 1.00 0.00 O ATOM 502 CB PRO A 31 18.311 -13.379 -6.256 1.00 0.00 C ATOM 503 CG PRO A 31 19.135 -12.055 -6.430 1.00 0.00 C ATOM 504 CD PRO A 31 18.315 -10.920 -5.768 1.00 0.00 C ATOM 0 HA PRO A 31 16.102 -13.238 -6.281 1.00 0.00 H new ATOM 0 HB2 PRO A 31 18.841 -14.081 -5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 31 18.168 -13.873 -7.217 1.00 0.00 H new ATOM 0 HG2 PRO A 31 20.115 -12.146 -5.961 1.00 0.00 H new ATOM 0 HG3 PRO A 31 19.305 -11.843 -7.486 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.829 -10.522 -4.893 1.00 0.00 H new ATOM 0 HD3 PRO A 31 18.167 -10.088 -6.456 1.00 0.00 H new ATOM 512 N ASP A 32 17.496 -13.468 -3.342 1.00 0.00 N ATOM 513 CA ASP A 32 17.319 -14.155 -2.035 1.00 0.00 C ATOM 514 C ASP A 32 16.011 -13.722 -1.403 1.00 0.00 C ATOM 515 O ASP A 32 15.168 -14.536 -1.083 1.00 0.00 O ATOM 516 CB ASP A 32 18.482 -13.754 -1.114 1.00 0.00 C ATOM 517 CG ASP A 32 18.550 -12.228 -1.023 1.00 0.00 C ATOM 518 OD1 ASP A 32 19.000 -11.647 -1.997 1.00 0.00 O ATOM 519 OD2 ASP A 32 18.147 -11.730 0.016 1.00 0.00 O ATOM 0 H ASP A 32 18.271 -12.807 -3.389 1.00 0.00 H new ATOM 0 HA ASP A 32 17.305 -15.235 -2.182 1.00 0.00 H new ATOM 0 HB2 ASP A 32 18.341 -14.183 -0.122 1.00 0.00 H new ATOM 0 HB3 ASP A 32 19.421 -14.149 -1.501 1.00 0.00 H new ATOM 524 N ALA A 33 15.881 -12.437 -1.245 1.00 0.00 N ATOM 525 CA ALA A 33 14.666 -11.859 -0.649 1.00 0.00 C ATOM 526 C ALA A 33 14.219 -12.570 0.617 1.00 0.00 C ATOM 527 O ALA A 33 13.374 -13.445 0.577 1.00 0.00 O ATOM 528 CB ALA A 33 13.555 -11.946 -1.688 1.00 0.00 C ATOM 0 H ALA A 33 16.588 -11.753 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 33 14.888 -10.830 -0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.638 -11.525 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 33 13.844 -11.386 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.387 -12.989 -1.955 1.00 0.00 H new ATOM 534 N SER A 34 14.787 -12.180 1.718 1.00 0.00 N ATOM 535 CA SER A 34 14.404 -12.818 3.000 1.00 0.00 C ATOM 536 C SER A 34 13.075 -12.246 3.451 1.00 0.00 C ATOM 537 O SER A 34 12.796 -12.142 4.623 1.00 0.00 O ATOM 538 CB SER A 34 15.447 -12.471 4.053 1.00 0.00 C ATOM 539 OG SER A 34 16.636 -13.086 3.585 1.00 0.00 O ATOM 0 H SER A 34 15.497 -11.450 1.786 1.00 0.00 H new ATOM 0 HA SER A 34 14.335 -13.898 2.870 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.569 -11.392 4.151 1.00 0.00 H new ATOM 0 HB3 SER A 34 15.163 -12.850 5.035 1.00 0.00 H new ATOM 0 HG SER A 34 17.366 -12.907 4.214 1.00 0.00 H new ATOM 545 N VAL A 35 12.289 -11.866 2.497 1.00 0.00 N ATOM 546 CA VAL A 35 10.978 -11.293 2.802 1.00 0.00 C ATOM 547 C VAL A 35 10.146 -12.173 3.732 1.00 0.00 C ATOM 548 O VAL A 35 9.954 -13.348 3.485 1.00 0.00 O ATOM 549 CB VAL A 35 10.229 -11.120 1.476 1.00 0.00 C ATOM 550 CG1 VAL A 35 8.844 -10.540 1.754 1.00 0.00 C ATOM 551 CG2 VAL A 35 11.015 -10.160 0.569 1.00 0.00 C ATOM 0 H VAL A 35 12.510 -11.932 1.503 1.00 0.00 H new ATOM 0 HA VAL A 35 11.130 -10.345 3.317 1.00 0.00 H new ATOM 0 HB VAL A 35 10.128 -12.086 0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.307 -10.415 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.289 -11.218 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.947 -9.572 2.245 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.485 -10.035 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.113 -9.192 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.006 -10.571 0.377 1.00 0.00 H new ATOM 561 N ASN A 36 9.666 -11.560 4.789 1.00 0.00 N ATOM 562 CA ASN A 36 8.832 -12.290 5.785 1.00 0.00 C ATOM 563 C ASN A 36 7.914 -11.301 6.490 1.00 0.00 C ATOM 564 O ASN A 36 7.461 -11.544 7.594 1.00 0.00 O ATOM 565 CB ASN A 36 9.754 -12.934 6.841 1.00 0.00 C ATOM 566 CG ASN A 36 10.616 -14.010 6.192 1.00 0.00 C ATOM 567 OD1 ASN A 36 10.122 -14.965 5.628 1.00 0.00 O ATOM 568 ND2 ASN A 36 11.911 -13.897 6.259 1.00 0.00 N ATOM 0 H ASN A 36 9.821 -10.575 5.002 1.00 0.00 H new ATOM 0 HA ASN A 36 8.245 -13.055 5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.388 -12.173 7.295 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.156 -13.369 7.642 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.508 -14.609 5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.329 -13.096 6.732 1.00 0.00 H new ATOM 575 N PHE A 37 7.659 -10.191 5.824 1.00 0.00 N ATOM 576 CA PHE A 37 6.776 -9.147 6.414 1.00 0.00 C ATOM 577 C PHE A 37 7.249 -8.807 7.829 1.00 0.00 C ATOM 578 O PHE A 37 6.470 -8.561 8.731 1.00 0.00 O ATOM 579 CB PHE A 37 5.314 -9.666 6.414 1.00 0.00 C ATOM 580 CG PHE A 37 4.745 -9.490 5.002 1.00 0.00 C ATOM 581 CD1 PHE A 37 4.898 -10.485 4.053 1.00 0.00 C ATOM 582 CD2 PHE A 37 4.108 -8.313 4.645 1.00 0.00 C ATOM 583 CE1 PHE A 37 4.427 -10.303 2.767 1.00 0.00 C ATOM 584 CE2 PHE A 37 3.637 -8.135 3.360 1.00 0.00 C ATOM 585 CZ PHE A 37 3.799 -9.127 2.423 1.00 0.00 C ATOM 0 H PHE A 37 8.028 -9.972 4.899 1.00 0.00 H new ATOM 0 HA PHE A 37 6.821 -8.234 5.821 1.00 0.00 H new ATOM 0 HB2 PHE A 37 5.283 -10.715 6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.714 -9.114 7.137 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.389 -11.410 4.319 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.979 -7.529 5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.551 -11.084 2.031 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.140 -7.215 3.090 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.434 -8.984 1.417 1.00 0.00 H new ATOM 595 N SER A 38 8.545 -8.808 7.972 1.00 0.00 N ATOM 596 CA SER A 38 9.173 -8.498 9.276 1.00 0.00 C ATOM 597 C SER A 38 10.570 -7.954 9.025 1.00 0.00 C ATOM 598 O SER A 38 11.298 -7.631 9.947 1.00 0.00 O ATOM 599 CB SER A 38 9.264 -9.797 10.104 1.00 0.00 C ATOM 600 OG SER A 38 8.015 -9.866 10.777 1.00 0.00 O ATOM 0 H SER A 38 9.204 -9.015 7.222 1.00 0.00 H new ATOM 0 HA SER A 38 8.583 -7.759 9.819 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.422 -10.666 9.466 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.095 -9.764 10.808 1.00 0.00 H new ATOM 0 HG SER A 38 7.315 -9.482 10.208 1.00 0.00 H new ATOM 606 N GLU A 39 10.913 -7.879 7.751 1.00 0.00 N ATOM 607 CA GLU A 39 12.253 -7.363 7.345 1.00 0.00 C ATOM 608 C GLU A 39 12.159 -6.651 5.995 1.00 0.00 C ATOM 609 O GLU A 39 13.036 -5.894 5.629 1.00 0.00 O ATOM 610 CB GLU A 39 13.208 -8.561 7.204 1.00 0.00 C ATOM 611 CG GLU A 39 13.565 -9.086 8.597 1.00 0.00 C ATOM 612 CD GLU A 39 14.700 -10.108 8.481 1.00 0.00 C ATOM 613 OE1 GLU A 39 14.584 -10.949 7.604 1.00 0.00 O ATOM 614 OE2 GLU A 39 15.619 -9.991 9.275 1.00 0.00 O ATOM 0 H GLU A 39 10.311 -8.158 6.976 1.00 0.00 H new ATOM 0 HA GLU A 39 12.615 -6.660 8.095 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.738 -9.349 6.615 1.00 0.00 H new ATOM 0 HB3 GLU A 39 14.111 -8.261 6.673 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.868 -8.261 9.242 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.692 -9.547 9.059 1.00 0.00 H new ATOM 621 N PHE A 40 11.079 -6.914 5.292 1.00 0.00 N ATOM 622 CA PHE A 40 10.863 -6.286 3.957 1.00 0.00 C ATOM 623 C PHE A 40 10.162 -4.952 4.092 1.00 0.00 C ATOM 624 O PHE A 40 10.627 -3.963 3.582 1.00 0.00 O ATOM 625 CB PHE A 40 9.989 -7.224 3.128 1.00 0.00 C ATOM 626 CG PHE A 40 9.715 -6.586 1.773 1.00 0.00 C ATOM 627 CD1 PHE A 40 10.757 -6.324 0.909 1.00 0.00 C ATOM 628 CD2 PHE A 40 8.426 -6.245 1.399 1.00 0.00 C ATOM 629 CE1 PHE A 40 10.523 -5.734 -0.304 1.00 0.00 C ATOM 630 CE2 PHE A 40 8.192 -5.654 0.181 1.00 0.00 C ATOM 631 CZ PHE A 40 9.240 -5.393 -0.670 1.00 0.00 C ATOM 0 H PHE A 40 10.335 -7.543 5.594 1.00 0.00 H new ATOM 0 HA PHE A 40 11.828 -6.119 3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.488 -8.184 2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 40 9.051 -7.420 3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.766 -6.586 1.191 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.601 -6.444 2.067 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.346 -5.536 -0.975 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.184 -5.394 -0.108 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.057 -4.921 -1.624 1.00 0.00 H new ATOM 641 N SER A 41 9.012 -4.965 4.714 1.00 0.00 N ATOM 642 CA SER A 41 8.266 -3.695 4.892 1.00 0.00 C ATOM 643 C SER A 41 9.180 -2.663 5.514 1.00 0.00 C ATOM 644 O SER A 41 8.908 -1.490 5.487 1.00 0.00 O ATOM 645 CB SER A 41 7.082 -3.950 5.838 1.00 0.00 C ATOM 646 OG SER A 41 6.210 -4.784 5.088 1.00 0.00 O ATOM 0 H SER A 41 8.564 -5.795 5.102 1.00 0.00 H new ATOM 0 HA SER A 41 7.908 -3.334 3.928 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.405 -4.437 6.758 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.594 -3.019 6.125 1.00 0.00 H new ATOM 0 HG SER A 41 5.419 -4.998 5.626 1.00 0.00 H new ATOM 652 N LYS A 42 10.255 -3.130 6.083 1.00 0.00 N ATOM 653 CA LYS A 42 11.194 -2.198 6.703 1.00 0.00 C ATOM 654 C LYS A 42 11.716 -1.256 5.631 1.00 0.00 C ATOM 655 O LYS A 42 11.897 -0.073 5.852 1.00 0.00 O ATOM 656 CB LYS A 42 12.366 -3.018 7.285 1.00 0.00 C ATOM 657 CG LYS A 42 13.083 -2.198 8.363 1.00 0.00 C ATOM 658 CD LYS A 42 14.457 -2.823 8.650 1.00 0.00 C ATOM 659 CE LYS A 42 14.288 -4.321 8.947 1.00 0.00 C ATOM 660 NZ LYS A 42 15.511 -4.866 9.598 1.00 0.00 N ATOM 0 H LYS A 42 10.511 -4.116 6.138 1.00 0.00 H new ATOM 0 HA LYS A 42 10.712 -1.622 7.493 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.995 -3.950 7.710 1.00 0.00 H new ATOM 0 HB3 LYS A 42 13.065 -3.285 6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 42 13.202 -1.167 8.032 1.00 0.00 H new ATOM 0 HG3 LYS A 42 12.485 -2.173 9.274 1.00 0.00 H new ATOM 0 HD2 LYS A 42 15.117 -2.684 7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 42 14.925 -2.324 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 42 13.425 -4.474 9.595 1.00 0.00 H new ATOM 0 HE3 LYS A 42 14.091 -4.861 8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 15.379 -5.879 9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 16.327 -4.737 8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 15.682 -4.362 10.492 1.00 0.00 H new ATOM 674 N LYS A 43 11.943 -1.820 4.474 1.00 0.00 N ATOM 675 CA LYS A 43 12.448 -1.019 3.349 1.00 0.00 C ATOM 676 C LYS A 43 11.323 -0.221 2.697 1.00 0.00 C ATOM 677 O LYS A 43 11.443 0.972 2.515 1.00 0.00 O ATOM 678 CB LYS A 43 13.047 -1.982 2.298 1.00 0.00 C ATOM 679 CG LYS A 43 14.441 -2.420 2.755 1.00 0.00 C ATOM 680 CD LYS A 43 14.877 -3.654 1.955 1.00 0.00 C ATOM 681 CE LYS A 43 16.184 -4.192 2.541 1.00 0.00 C ATOM 682 NZ LYS A 43 15.958 -4.725 3.915 1.00 0.00 N ATOM 0 H LYS A 43 11.796 -2.809 4.270 1.00 0.00 H new ATOM 0 HA LYS A 43 13.199 -0.321 3.719 1.00 0.00 H new ATOM 0 HB2 LYS A 43 12.402 -2.852 2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.107 -1.489 1.328 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.154 -1.609 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.431 -2.649 3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.103 -4.421 1.994 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.014 -3.393 0.906 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.581 -4.979 1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 43 16.931 -3.398 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.712 -5.400 4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 15.967 -3.940 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.037 -5.207 3.953 1.00 0.00 H new ATOM 696 N CYS A 44 10.234 -0.889 2.372 1.00 0.00 N ATOM 697 CA CYS A 44 9.122 -0.174 1.737 1.00 0.00 C ATOM 698 C CYS A 44 8.661 0.994 2.592 1.00 0.00 C ATOM 699 O CYS A 44 8.282 2.028 2.075 1.00 0.00 O ATOM 700 CB CYS A 44 7.990 -1.173 1.534 1.00 0.00 C ATOM 701 SG CYS A 44 8.445 -2.799 0.892 1.00 0.00 S ATOM 0 H CYS A 44 10.087 -1.887 2.525 1.00 0.00 H new ATOM 0 HA CYS A 44 9.442 0.241 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.486 -1.314 2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.264 -0.730 0.853 1.00 0.00 H new ATOM 0 HG CYS A 44 7.959 -3.723 1.667 1.00 0.00 H new ATOM 707 N SER A 45 8.693 0.821 3.877 1.00 0.00 N ATOM 708 CA SER A 45 8.253 1.941 4.756 1.00 0.00 C ATOM 709 C SER A 45 9.148 3.145 4.509 1.00 0.00 C ATOM 710 O SER A 45 8.675 4.239 4.285 1.00 0.00 O ATOM 711 CB SER A 45 8.366 1.530 6.249 1.00 0.00 C ATOM 712 OG SER A 45 9.755 1.402 6.482 1.00 0.00 O ATOM 0 H SER A 45 8.997 -0.027 4.354 1.00 0.00 H new ATOM 0 HA SER A 45 7.215 2.184 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.923 2.282 6.901 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.844 0.593 6.442 1.00 0.00 H new ATOM 0 HG SER A 45 10.115 0.679 5.927 1.00 0.00 H new ATOM 718 N GLU A 46 10.436 2.920 4.545 1.00 0.00 N ATOM 719 CA GLU A 46 11.371 4.040 4.312 1.00 0.00 C ATOM 720 C GLU A 46 11.264 4.511 2.871 1.00 0.00 C ATOM 721 O GLU A 46 11.919 5.457 2.477 1.00 0.00 O ATOM 722 CB GLU A 46 12.802 3.546 4.569 1.00 0.00 C ATOM 723 CG GLU A 46 12.987 3.302 6.067 1.00 0.00 C ATOM 724 CD GLU A 46 14.408 2.797 6.323 1.00 0.00 C ATOM 725 OE1 GLU A 46 14.575 1.590 6.246 1.00 0.00 O ATOM 726 OE2 GLU A 46 15.246 3.644 6.579 1.00 0.00 O ATOM 0 H GLU A 46 10.870 2.015 4.725 1.00 0.00 H new ATOM 0 HA GLU A 46 11.126 4.866 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 46 12.988 2.627 4.013 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.523 4.283 4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.810 4.223 6.622 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.259 2.572 6.421 1.00 0.00 H new ATOM 733 N ARG A 47 10.425 3.810 2.111 1.00 0.00 N ATOM 734 CA ARG A 47 10.203 4.143 0.668 1.00 0.00 C ATOM 735 C ARG A 47 8.816 4.781 0.480 1.00 0.00 C ATOM 736 O ARG A 47 8.528 5.358 -0.552 1.00 0.00 O ATOM 737 CB ARG A 47 10.278 2.807 -0.131 1.00 0.00 C ATOM 738 CG ARG A 47 10.824 3.050 -1.536 1.00 0.00 C ATOM 739 CD ARG A 47 11.122 1.690 -2.178 1.00 0.00 C ATOM 740 NE ARG A 47 11.430 1.890 -3.620 1.00 0.00 N ATOM 741 CZ ARG A 47 11.307 0.888 -4.458 1.00 0.00 C ATOM 742 NH1 ARG A 47 10.911 -0.274 -4.009 1.00 0.00 N ATOM 743 NH2 ARG A 47 11.595 1.084 -5.714 1.00 0.00 N ATOM 0 H ARG A 47 9.884 3.013 2.447 1.00 0.00 H new ATOM 0 HA ARG A 47 10.954 4.851 0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.917 2.098 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.287 2.358 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 47 10.100 3.602 -2.135 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.729 3.656 -1.492 1.00 0.00 H new ATOM 0 HD2 ARG A 47 11.964 1.214 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.266 1.025 -2.065 1.00 0.00 H new ATOM 0 HE ARG A 47 11.736 2.803 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.702 -0.393 -3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.811 -1.061 -4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 47 11.909 2.002 -6.028 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.507 0.319 -6.383 1.00 0.00 H new ATOM 757 N TRP A 48 7.999 4.656 1.512 1.00 0.00 N ATOM 758 CA TRP A 48 6.608 5.222 1.492 1.00 0.00 C ATOM 759 C TRP A 48 6.539 6.503 2.331 1.00 0.00 C ATOM 760 O TRP A 48 6.154 7.548 1.847 1.00 0.00 O ATOM 761 CB TRP A 48 5.706 4.124 2.102 1.00 0.00 C ATOM 762 CG TRP A 48 4.453 4.694 2.784 1.00 0.00 C ATOM 763 CD1 TRP A 48 4.373 4.922 4.075 1.00 0.00 C ATOM 764 CD2 TRP A 48 3.279 4.816 2.215 1.00 0.00 C ATOM 765 NE1 TRP A 48 3.069 5.173 4.280 1.00 0.00 N ATOM 766 CE2 TRP A 48 2.304 5.122 3.144 1.00 0.00 C ATOM 767 CE3 TRP A 48 2.938 4.664 0.893 1.00 0.00 C ATOM 768 CZ2 TRP A 48 0.991 5.259 2.758 1.00 0.00 C ATOM 769 CZ3 TRP A 48 1.612 4.808 0.500 1.00 0.00 C ATOM 770 CH2 TRP A 48 0.642 5.102 1.441 1.00 0.00 C ATOM 0 H TRP A 48 8.246 4.177 2.378 1.00 0.00 H new ATOM 0 HA TRP A 48 6.293 5.487 0.483 1.00 0.00 H new ATOM 0 HB2 TRP A 48 5.403 3.431 1.317 1.00 0.00 H new ATOM 0 HB3 TRP A 48 6.281 3.550 2.829 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.171 4.910 4.803 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.682 5.383 5.200 1.00 0.00 H new ATOM 0 HE3 TRP A 48 3.698 4.433 0.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 0.234 5.490 3.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.340 4.690 -0.539 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -0.389 5.208 1.139 1.00 0.00 H new ATOM 781 N LYS A 49 6.905 6.376 3.567 1.00 0.00 N ATOM 782 CA LYS A 49 6.880 7.565 4.485 1.00 0.00 C ATOM 783 C LYS A 49 7.631 8.750 3.869 1.00 0.00 C ATOM 784 O LYS A 49 7.439 9.884 4.255 1.00 0.00 O ATOM 785 CB LYS A 49 7.626 7.201 5.796 1.00 0.00 C ATOM 786 CG LYS A 49 6.917 6.057 6.532 1.00 0.00 C ATOM 787 CD LYS A 49 7.476 5.969 7.958 1.00 0.00 C ATOM 788 CE LYS A 49 6.749 4.862 8.725 1.00 0.00 C ATOM 789 NZ LYS A 49 7.499 4.517 9.968 1.00 0.00 N ATOM 0 H LYS A 49 7.222 5.505 3.993 1.00 0.00 H new ATOM 0 HA LYS A 49 5.838 7.832 4.662 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.651 6.911 5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.680 8.076 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.842 6.233 6.558 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.073 5.115 6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.546 5.763 7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.349 6.923 8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.740 5.188 8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.649 3.978 8.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.995 3.765 10.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.453 4.187 9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.572 5.359 10.574 1.00 0.00 H new ATOM 803 N THR A 50 8.463 8.448 2.920 1.00 0.00 N ATOM 804 CA THR A 50 9.259 9.503 2.241 1.00 0.00 C ATOM 805 C THR A 50 8.484 10.253 1.164 1.00 0.00 C ATOM 806 O THR A 50 8.705 11.431 0.957 1.00 0.00 O ATOM 807 CB THR A 50 10.444 8.791 1.586 1.00 0.00 C ATOM 808 OG1 THR A 50 10.834 9.585 0.476 1.00 0.00 O ATOM 809 CG2 THR A 50 9.976 7.467 0.980 1.00 0.00 C ATOM 0 H THR A 50 8.629 7.501 2.580 1.00 0.00 H new ATOM 0 HA THR A 50 9.553 10.248 2.980 1.00 0.00 H new ATOM 0 HB THR A 50 11.234 8.635 2.321 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.596 9.165 0.025 1.00 0.00 H new ATOM 0 HG21 THR A 50 10.822 6.961 0.514 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.562 6.834 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.210 7.661 0.229 1.00 0.00 H new ATOM 817 N MET A 51 7.623 9.569 0.485 1.00 0.00 N ATOM 818 CA MET A 51 6.848 10.247 -0.572 1.00 0.00 C ATOM 819 C MET A 51 6.008 11.391 -0.004 1.00 0.00 C ATOM 820 O MET A 51 6.068 11.677 1.180 1.00 0.00 O ATOM 821 CB MET A 51 5.929 9.219 -1.246 1.00 0.00 C ATOM 822 CG MET A 51 6.760 8.005 -1.680 1.00 0.00 C ATOM 823 SD MET A 51 5.991 6.836 -2.836 1.00 0.00 S ATOM 824 CE MET A 51 4.466 6.549 -1.903 1.00 0.00 C ATOM 0 H MET A 51 7.423 8.577 0.614 1.00 0.00 H new ATOM 0 HA MET A 51 7.543 10.672 -1.296 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.144 8.909 -0.557 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.437 9.665 -2.110 1.00 0.00 H new ATOM 0 HG2 MET A 51 7.680 8.372 -2.135 1.00 0.00 H new ATOM 0 HG3 MET A 51 7.045 7.454 -0.784 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.909 5.731 -2.359 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.713 6.290 -0.873 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.857 7.453 -1.914 1.00 0.00 H new ATOM 834 N SER A 52 5.234 12.023 -0.874 1.00 0.00 N ATOM 835 CA SER A 52 4.359 13.169 -0.441 1.00 0.00 C ATOM 836 C SER A 52 2.903 12.755 -0.400 1.00 0.00 C ATOM 837 O SER A 52 2.509 11.827 -1.068 1.00 0.00 O ATOM 838 CB SER A 52 4.507 14.293 -1.478 1.00 0.00 C ATOM 839 OG SER A 52 5.852 14.722 -1.336 1.00 0.00 O ATOM 0 H SER A 52 5.174 11.791 -1.865 1.00 0.00 H new ATOM 0 HA SER A 52 4.661 13.492 0.555 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.308 13.932 -2.487 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.807 15.106 -1.287 1.00 0.00 H new ATOM 0 HG SER A 52 6.033 15.446 -1.971 1.00 0.00 H new ATOM 845 N ALA A 53 2.134 13.453 0.406 1.00 0.00 N ATOM 846 CA ALA A 53 0.687 13.134 0.521 1.00 0.00 C ATOM 847 C ALA A 53 0.043 12.974 -0.846 1.00 0.00 C ATOM 848 O ALA A 53 -0.951 12.292 -0.988 1.00 0.00 O ATOM 849 CB ALA A 53 -0.002 14.283 1.246 1.00 0.00 C ATOM 0 H ALA A 53 2.454 14.229 0.986 1.00 0.00 H new ATOM 0 HA ALA A 53 0.581 12.196 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -1.066 14.068 1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.434 14.401 2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 53 0.133 15.204 0.679 1.00 0.00 H new ATOM 855 N LYS A 54 0.613 13.612 -1.829 1.00 0.00 N ATOM 856 CA LYS A 54 0.039 13.496 -3.185 1.00 0.00 C ATOM 857 C LYS A 54 0.134 12.051 -3.644 1.00 0.00 C ATOM 858 O LYS A 54 -0.847 11.454 -4.058 1.00 0.00 O ATOM 859 CB LYS A 54 0.849 14.397 -4.141 1.00 0.00 C ATOM 860 CG LYS A 54 1.150 15.736 -3.441 1.00 0.00 C ATOM 861 CD LYS A 54 1.499 16.797 -4.492 1.00 0.00 C ATOM 862 CE LYS A 54 2.639 16.286 -5.374 1.00 0.00 C ATOM 863 NZ LYS A 54 3.239 17.408 -6.150 1.00 0.00 N ATOM 0 H LYS A 54 1.442 14.201 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.006 13.805 -3.181 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.779 13.904 -4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.288 14.571 -5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.286 16.056 -2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.978 15.615 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.624 17.020 -5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.792 17.726 -4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.402 15.814 -4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.265 15.523 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.012 17.045 -6.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.511 17.840 -6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.613 18.123 -5.494 1.00 0.00 H new ATOM 877 N GLU A 55 1.317 11.506 -3.552 1.00 0.00 N ATOM 878 CA GLU A 55 1.501 10.106 -3.972 1.00 0.00 C ATOM 879 C GLU A 55 0.774 9.188 -3.010 1.00 0.00 C ATOM 880 O GLU A 55 0.060 8.284 -3.414 1.00 0.00 O ATOM 881 CB GLU A 55 2.996 9.782 -3.922 1.00 0.00 C ATOM 882 CG GLU A 55 3.749 10.659 -4.936 1.00 0.00 C ATOM 883 CD GLU A 55 3.616 10.052 -6.337 1.00 0.00 C ATOM 884 OE1 GLU A 55 4.290 9.061 -6.563 1.00 0.00 O ATOM 885 OE2 GLU A 55 2.849 10.615 -7.100 1.00 0.00 O ATOM 0 H GLU A 55 2.154 11.974 -3.205 1.00 0.00 H new ATOM 0 HA GLU A 55 1.108 9.966 -4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.383 9.956 -2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.158 8.728 -4.147 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.345 11.671 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.801 10.733 -4.659 1.00 0.00 H new ATOM 892 N LYS A 56 0.954 9.441 -1.735 1.00 0.00 N ATOM 893 CA LYS A 56 0.283 8.594 -0.743 1.00 0.00 C ATOM 894 C LYS A 56 -1.203 8.888 -0.767 1.00 0.00 C ATOM 895 O LYS A 56 -1.982 8.264 -0.077 1.00 0.00 O ATOM 896 CB LYS A 56 0.850 8.910 0.648 1.00 0.00 C ATOM 897 CG LYS A 56 2.289 8.374 0.736 1.00 0.00 C ATOM 898 CD LYS A 56 2.861 8.611 2.171 1.00 0.00 C ATOM 899 CE LYS A 56 3.709 9.881 2.191 1.00 0.00 C ATOM 900 NZ LYS A 56 2.904 11.055 1.757 1.00 0.00 N ATOM 0 H LYS A 56 1.532 10.192 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 56 0.449 7.542 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.838 9.986 0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.230 8.453 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.304 7.310 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.917 8.873 -0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.044 8.698 2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.464 7.756 2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.096 10.050 3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.570 9.760 1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.432 11.929 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.712 10.987 0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.004 11.071 2.278 1.00 0.00 H new ATOM 914 N GLY A 57 -1.561 9.858 -1.574 1.00 0.00 N ATOM 915 CA GLY A 57 -2.992 10.239 -1.687 1.00 0.00 C ATOM 916 C GLY A 57 -3.702 9.243 -2.594 1.00 0.00 C ATOM 917 O GLY A 57 -4.829 8.860 -2.353 1.00 0.00 O ATOM 0 H GLY A 57 -0.920 10.398 -2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.458 10.249 -0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.082 11.247 -2.092 1.00 0.00 H new ATOM 921 N LYS A 58 -3.017 8.851 -3.633 1.00 0.00 N ATOM 922 CA LYS A 58 -3.607 7.884 -4.579 1.00 0.00 C ATOM 923 C LYS A 58 -3.619 6.487 -3.933 1.00 0.00 C ATOM 924 O LYS A 58 -4.445 5.652 -4.253 1.00 0.00 O ATOM 925 CB LYS A 58 -2.730 7.948 -5.895 1.00 0.00 C ATOM 926 CG LYS A 58 -2.456 6.550 -6.516 1.00 0.00 C ATOM 927 CD LYS A 58 -1.217 5.906 -5.839 1.00 0.00 C ATOM 928 CE LYS A 58 0.074 6.398 -6.532 1.00 0.00 C ATOM 929 NZ LYS A 58 0.398 5.533 -7.700 1.00 0.00 N ATOM 0 H LYS A 58 -2.073 9.163 -3.861 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.642 8.116 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.236 8.573 -6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.779 8.430 -5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.327 5.908 -6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.287 6.645 -7.589 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.194 6.165 -4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.282 4.820 -5.900 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.052 7.430 -6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.902 6.387 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.268 5.876 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.538 4.554 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.386 5.564 -8.383 1.00 0.00 H new ATOM 943 N PHE A 59 -2.738 6.299 -2.984 1.00 0.00 N ATOM 944 CA PHE A 59 -2.663 4.978 -2.289 1.00 0.00 C ATOM 945 C PHE A 59 -3.684 4.974 -1.188 1.00 0.00 C ATOM 946 O PHE A 59 -4.166 3.939 -0.771 1.00 0.00 O ATOM 947 CB PHE A 59 -1.259 4.804 -1.670 1.00 0.00 C ATOM 948 CG PHE A 59 -0.284 4.312 -2.743 1.00 0.00 C ATOM 949 CD1 PHE A 59 -0.464 3.079 -3.338 1.00 0.00 C ATOM 950 CD2 PHE A 59 0.799 5.087 -3.124 1.00 0.00 C ATOM 951 CE1 PHE A 59 0.420 2.631 -4.294 1.00 0.00 C ATOM 952 CE2 PHE A 59 1.680 4.636 -4.077 1.00 0.00 C ATOM 953 CZ PHE A 59 1.492 3.409 -4.662 1.00 0.00 C ATOM 0 H PHE A 59 -2.070 6.999 -2.661 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.852 4.168 -2.994 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.913 5.751 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.299 4.092 -0.846 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.303 2.462 -3.052 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.952 6.054 -2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.271 1.666 -4.756 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.522 5.248 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.185 3.055 -5.411 1.00 0.00 H new ATOM 963 N GLU A 60 -3.991 6.152 -0.734 1.00 0.00 N ATOM 964 CA GLU A 60 -4.973 6.285 0.336 1.00 0.00 C ATOM 965 C GLU A 60 -6.332 6.019 -0.254 1.00 0.00 C ATOM 966 O GLU A 60 -7.264 5.654 0.432 1.00 0.00 O ATOM 967 CB GLU A 60 -4.895 7.740 0.862 1.00 0.00 C ATOM 968 CG GLU A 60 -3.958 7.814 2.097 1.00 0.00 C ATOM 969 CD GLU A 60 -4.748 7.511 3.385 1.00 0.00 C ATOM 970 OE1 GLU A 60 -5.727 8.209 3.603 1.00 0.00 O ATOM 971 OE2 GLU A 60 -4.321 6.607 4.081 1.00 0.00 O ATOM 0 H GLU A 60 -3.592 7.029 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.787 5.588 1.153 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -4.526 8.399 0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.891 8.091 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.142 7.100 1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -3.508 8.805 2.162 1.00 0.00 H new ATOM 978 N ASP A 61 -6.406 6.213 -1.540 1.00 0.00 N ATOM 979 CA ASP A 61 -7.678 5.985 -2.244 1.00 0.00 C ATOM 980 C ASP A 61 -7.874 4.495 -2.479 1.00 0.00 C ATOM 981 O ASP A 61 -8.978 3.997 -2.443 1.00 0.00 O ATOM 982 CB ASP A 61 -7.605 6.719 -3.594 1.00 0.00 C ATOM 983 CG ASP A 61 -9.018 6.928 -4.148 1.00 0.00 C ATOM 984 OD1 ASP A 61 -9.884 6.181 -3.725 1.00 0.00 O ATOM 985 OD2 ASP A 61 -9.152 7.823 -4.966 1.00 0.00 O ATOM 0 H ASP A 61 -5.632 6.521 -2.129 1.00 0.00 H new ATOM 0 HA ASP A 61 -8.515 6.356 -1.652 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -7.108 7.681 -3.469 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.009 6.141 -4.301 1.00 0.00 H new ATOM 990 N MET A 62 -6.790 3.803 -2.724 1.00 0.00 N ATOM 991 CA MET A 62 -6.914 2.356 -2.957 1.00 0.00 C ATOM 992 C MET A 62 -7.315 1.672 -1.677 1.00 0.00 C ATOM 993 O MET A 62 -8.186 0.835 -1.672 1.00 0.00 O ATOM 994 CB MET A 62 -5.556 1.789 -3.438 1.00 0.00 C ATOM 995 CG MET A 62 -5.237 2.290 -4.877 1.00 0.00 C ATOM 996 SD MET A 62 -4.319 1.165 -5.957 1.00 0.00 S ATOM 997 CE MET A 62 -2.710 1.343 -5.154 1.00 0.00 C ATOM 0 H MET A 62 -5.844 4.181 -2.770 1.00 0.00 H new ATOM 0 HA MET A 62 -7.673 2.178 -3.719 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.764 2.097 -2.755 1.00 0.00 H new ATOM 0 HB3 MET A 62 -5.584 0.699 -3.423 1.00 0.00 H new ATOM 0 HG2 MET A 62 -6.180 2.535 -5.367 1.00 0.00 H new ATOM 0 HG3 MET A 62 -4.670 3.217 -4.794 1.00 0.00 H new ATOM 0 HE1 MET A 62 -2.066 0.512 -5.442 1.00 0.00 H new ATOM 0 HE2 MET A 62 -2.251 2.282 -5.463 1.00 0.00 H new ATOM 0 HE3 MET A 62 -2.841 1.342 -4.072 1.00 0.00 H new ATOM 1007 N ALA A 63 -6.665 2.024 -0.606 1.00 0.00 N ATOM 1008 CA ALA A 63 -7.019 1.391 0.677 1.00 0.00 C ATOM 1009 C ALA A 63 -8.449 1.771 1.034 1.00 0.00 C ATOM 1010 O ALA A 63 -9.156 1.020 1.676 1.00 0.00 O ATOM 1011 CB ALA A 63 -6.046 1.895 1.768 1.00 0.00 C ATOM 0 H ALA A 63 -5.915 2.714 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 63 -6.943 0.306 0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -6.299 1.433 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -5.025 1.630 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -6.128 2.978 1.856 1.00 0.00 H new ATOM 1017 N LYS A 64 -8.852 2.941 0.602 1.00 0.00 N ATOM 1018 CA LYS A 64 -10.223 3.386 0.899 1.00 0.00 C ATOM 1019 C LYS A 64 -11.189 2.604 0.034 1.00 0.00 C ATOM 1020 O LYS A 64 -12.300 2.303 0.432 1.00 0.00 O ATOM 1021 CB LYS A 64 -10.344 4.882 0.574 1.00 0.00 C ATOM 1022 CG LYS A 64 -11.791 5.326 0.789 1.00 0.00 C ATOM 1023 CD LYS A 64 -11.852 6.856 0.799 1.00 0.00 C ATOM 1024 CE LYS A 64 -13.283 7.300 1.112 1.00 0.00 C ATOM 1025 NZ LYS A 64 -14.267 6.437 0.397 1.00 0.00 N ATOM 0 H LYS A 64 -8.285 3.594 0.061 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.453 3.220 1.952 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.675 5.460 1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.043 5.068 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.427 4.930 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.170 4.929 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.164 7.255 1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.539 7.251 -0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.459 7.249 2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.420 8.340 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.185 6.923 0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.926 6.247 -0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.377 5.538 0.909 1.00 0.00 H new ATOM 1039 N ALA A 65 -10.740 2.276 -1.148 1.00 0.00 N ATOM 1040 CA ALA A 65 -11.595 1.520 -2.055 1.00 0.00 C ATOM 1041 C ALA A 65 -11.750 0.121 -1.530 1.00 0.00 C ATOM 1042 O ALA A 65 -12.820 -0.444 -1.548 1.00 0.00 O ATOM 1043 CB ALA A 65 -10.930 1.471 -3.437 1.00 0.00 C ATOM 0 H ALA A 65 -9.814 2.507 -1.509 1.00 0.00 H new ATOM 0 HA ALA A 65 -12.573 1.995 -2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -11.561 0.908 -4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -10.798 2.485 -3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -9.958 0.985 -3.356 1.00 0.00 H new ATOM 1049 N ASP A 66 -10.669 -0.404 -1.051 1.00 0.00 N ATOM 1050 CA ASP A 66 -10.708 -1.765 -0.512 1.00 0.00 C ATOM 1051 C ASP A 66 -11.646 -1.796 0.672 1.00 0.00 C ATOM 1052 O ASP A 66 -12.348 -2.766 0.888 1.00 0.00 O ATOM 1053 CB ASP A 66 -9.286 -2.158 -0.059 1.00 0.00 C ATOM 1054 CG ASP A 66 -9.179 -3.680 0.017 1.00 0.00 C ATOM 1055 OD1 ASP A 66 -10.212 -4.284 0.253 1.00 0.00 O ATOM 1056 OD2 ASP A 66 -8.069 -4.154 -0.164 1.00 0.00 O ATOM 0 H ASP A 66 -9.760 0.057 -1.012 1.00 0.00 H new ATOM 0 HA ASP A 66 -11.058 -2.465 -1.271 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.548 -1.765 -0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -9.068 -1.718 0.914 1.00 0.00 H new ATOM 1061 N LYS A 67 -11.625 -0.724 1.434 1.00 0.00 N ATOM 1062 CA LYS A 67 -12.509 -0.652 2.613 1.00 0.00 C ATOM 1063 C LYS A 67 -13.932 -0.930 2.175 1.00 0.00 C ATOM 1064 O LYS A 67 -14.704 -1.526 2.893 1.00 0.00 O ATOM 1065 CB LYS A 67 -12.418 0.768 3.216 1.00 0.00 C ATOM 1066 CG LYS A 67 -12.875 0.724 4.676 1.00 0.00 C ATOM 1067 CD LYS A 67 -12.924 2.151 5.226 1.00 0.00 C ATOM 1068 CE LYS A 67 -13.075 2.098 6.748 1.00 0.00 C ATOM 1069 NZ LYS A 67 -13.221 3.471 7.304 1.00 0.00 N ATOM 0 H LYS A 67 -11.033 0.092 1.280 1.00 0.00 H new ATOM 0 HA LYS A 67 -12.208 -1.387 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -11.395 1.138 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -13.042 1.458 2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -13.858 0.258 4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -12.190 0.116 5.267 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -12.015 2.689 4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.759 2.695 4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -13.945 1.497 7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -12.205 1.611 7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -13.322 3.418 8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -12.378 4.033 7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -14.064 3.923 6.896 1.00 0.00 H new ATOM 1083 N ALA A 68 -14.251 -0.481 0.984 1.00 0.00 N ATOM 1084 CA ALA A 68 -15.608 -0.702 0.460 1.00 0.00 C ATOM 1085 C ALA A 68 -15.742 -2.127 -0.045 1.00 0.00 C ATOM 1086 O ALA A 68 -16.623 -2.855 0.360 1.00 0.00 O ATOM 1087 CB ALA A 68 -15.844 0.271 -0.711 1.00 0.00 C ATOM 0 H ALA A 68 -13.621 0.027 0.363 1.00 0.00 H new ATOM 0 HA ALA A 68 -16.339 -0.533 1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -16.846 0.121 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -15.745 1.297 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -15.108 0.084 -1.493 1.00 0.00 H new ATOM 1093 N ARG A 69 -14.851 -2.501 -0.915 1.00 0.00 N ATOM 1094 CA ARG A 69 -14.902 -3.881 -1.466 1.00 0.00 C ATOM 1095 C ARG A 69 -14.894 -4.913 -0.348 1.00 0.00 C ATOM 1096 O ARG A 69 -15.164 -6.070 -0.578 1.00 0.00 O ATOM 1097 CB ARG A 69 -13.656 -4.125 -2.349 1.00 0.00 C ATOM 1098 CG ARG A 69 -13.648 -3.159 -3.549 1.00 0.00 C ATOM 1099 CD ARG A 69 -14.926 -3.337 -4.393 1.00 0.00 C ATOM 1100 NE ARG A 69 -15.942 -2.363 -3.913 1.00 0.00 N ATOM 1101 CZ ARG A 69 -17.165 -2.430 -4.366 1.00 0.00 C ATOM 1102 NH1 ARG A 69 -17.466 -3.361 -5.230 1.00 0.00 N ATOM 1103 NH2 ARG A 69 -18.041 -1.559 -3.948 1.00 0.00 N ATOM 0 H ARG A 69 -14.094 -1.916 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 69 -15.819 -3.981 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -12.751 -3.987 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -13.651 -5.156 -2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.579 -2.130 -3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.769 -3.343 -4.166 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.710 -3.171 -5.448 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -15.303 -4.356 -4.301 1.00 0.00 H new ATOM 0 HE ARG A 69 -15.685 -1.647 -3.234 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -16.751 -4.020 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -18.416 -3.430 -5.596 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -17.766 -0.841 -3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -19.001 -1.596 -4.291 1.00 0.00 H new ATOM 1117 N TYR A 70 -14.578 -4.468 0.851 1.00 0.00 N ATOM 1118 CA TYR A 70 -14.545 -5.414 2.006 1.00 0.00 C ATOM 1119 C TYR A 70 -15.937 -5.609 2.603 1.00 0.00 C ATOM 1120 O TYR A 70 -16.342 -6.721 2.883 1.00 0.00 O ATOM 1121 CB TYR A 70 -13.628 -4.826 3.094 1.00 0.00 C ATOM 1122 CG TYR A 70 -13.563 -5.802 4.274 1.00 0.00 C ATOM 1123 CD1 TYR A 70 -14.557 -5.814 5.230 1.00 0.00 C ATOM 1124 CD2 TYR A 70 -12.520 -6.698 4.387 1.00 0.00 C ATOM 1125 CE1 TYR A 70 -14.509 -6.708 6.281 1.00 0.00 C ATOM 1126 CE2 TYR A 70 -12.473 -7.592 5.438 1.00 0.00 C ATOM 1127 CZ TYR A 70 -13.467 -7.603 6.392 1.00 0.00 C ATOM 1128 OH TYR A 70 -13.415 -8.495 7.446 1.00 0.00 O ATOM 0 H TYR A 70 -14.345 -3.500 1.073 1.00 0.00 H new ATOM 0 HA TYR A 70 -14.178 -6.378 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -12.629 -4.654 2.692 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -14.009 -3.860 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -15.380 -5.118 5.156 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -11.733 -6.700 3.647 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -15.294 -6.706 7.022 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -11.651 -8.288 5.513 1.00 0.00 H new ATOM 0 HH TYR A 70 -12.612 -9.051 7.365 1.00 0.00 H new