USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 461 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 36 CYS SG : rot 98:sc= -20.5! USER MOD Set 1.2: A 62 CYS SG : rot -37:sc= -20.7! USER MOD Set 2.1: A 13 SER OG : rot 120:sc= -0.0752 USER MOD Set 2.2: A 27 SER OG : rot -70:sc= -1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -1.38 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0.741 K(o=0.74,f=-0.13) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.0409 (180deg=-0.293) USER MOD Single : A 44 THR OG1 : rot -55:sc= 0.951 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.263 X(o=-0.26,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.405 X(o=-0.41,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 170 N ARG A 12 -6.690 -0.206 -26.396 1.00 52.12 N ATOM 171 CA ARG A 12 -7.257 -0.959 -27.509 1.00 1.24 C ATOM 172 C ARG A 12 -7.033 -0.228 -28.830 1.00 20.44 C ATOM 173 O ARG A 12 -7.962 -0.051 -29.617 1.00 41.15 O ATOM 174 CB ARG A 12 -8.753 -1.188 -27.288 1.00 12.25 C ATOM 175 CG ARG A 12 -9.067 -2.015 -26.051 1.00 44.14 C ATOM 176 CD ARG A 12 -10.547 -1.961 -25.706 1.00 25.13 C ATOM 177 NE ARG A 12 -10.828 -2.567 -24.407 1.00 64.20 N ATOM 178 CZ ARG A 12 -11.984 -2.432 -23.768 1.00 10.23 C ATOM 179 NH1 ARG A 12 -12.962 -1.716 -24.304 1.00 52.44 N ATOM 180 NH2 ARG A 12 -12.164 -3.014 -22.589 1.00 20.00 N ATOM 0 HA ARG A 12 -6.752 -1.924 -27.557 1.00 1.24 H new ATOM 0 HB2 ARG A 12 -9.251 -0.222 -27.205 1.00 12.25 H new ATOM 0 HB3 ARG A 12 -9.169 -1.687 -28.163 1.00 12.25 H new ATOM 0 HG2 ARG A 12 -8.769 -3.050 -26.219 1.00 44.14 H new ATOM 0 HG3 ARG A 12 -8.482 -1.647 -25.208 1.00 44.14 H new ATOM 0 HD2 ARG A 12 -10.881 -0.923 -25.702 1.00 25.13 H new ATOM 0 HD3 ARG A 12 -11.118 -2.477 -26.478 1.00 25.13 H new ATOM 0 HE ARG A 12 -10.096 -3.124 -23.967 1.00 64.20 H new ATOM 0 HH11 ARG A 12 -12.828 -1.267 -25.210 1.00 52.44 H new ATOM 0 HH12 ARG A 12 -13.849 -1.614 -23.811 1.00 52.44 H new ATOM 0 HH21 ARG A 12 -11.414 -3.566 -22.173 1.00 20.00 H new ATOM 0 HH22 ARG A 12 -13.052 -2.910 -22.099 1.00 20.00 H new ATOM 194 N SER A 13 -5.794 0.193 -29.064 1.00 55.21 N ATOM 195 CA SER A 13 -5.449 0.908 -30.287 1.00 52.23 C ATOM 196 C SER A 13 -3.953 0.812 -30.569 1.00 3.14 C ATOM 197 O SER A 13 -3.152 0.595 -29.659 1.00 44.55 O ATOM 198 CB SER A 13 -5.866 2.376 -30.180 1.00 53.20 C ATOM 199 OG SER A 13 -5.390 3.124 -31.286 1.00 21.24 O ATOM 0 H SER A 13 -5.013 0.051 -28.423 1.00 55.21 H new ATOM 0 HA SER A 13 -5.987 0.444 -31.113 1.00 52.23 H new ATOM 0 HB2 SER A 13 -6.953 2.446 -30.131 1.00 53.20 H new ATOM 0 HB3 SER A 13 -5.477 2.801 -29.255 1.00 53.20 H new ATOM 0 HG SER A 13 -6.149 3.514 -31.768 1.00 21.24 H new ATOM 205 N SER A 14 -3.583 0.975 -31.835 1.00 75.00 N ATOM 206 CA SER A 14 -2.184 0.903 -32.239 1.00 10.05 C ATOM 207 C SER A 14 -1.598 2.300 -32.418 1.00 1.10 C ATOM 208 O SER A 14 -0.770 2.531 -33.300 1.00 34.10 O ATOM 209 CB SER A 14 -2.046 0.109 -33.539 1.00 34.00 C ATOM 210 OG SER A 14 -3.242 -0.591 -33.838 1.00 43.11 O ATOM 0 H SER A 14 -4.233 1.158 -32.599 1.00 75.00 H new ATOM 0 HA SER A 14 -1.630 0.394 -31.451 1.00 10.05 H new ATOM 0 HB2 SER A 14 -1.802 0.786 -34.358 1.00 34.00 H new ATOM 0 HB3 SER A 14 -1.220 -0.597 -33.452 1.00 34.00 H new ATOM 0 HG SER A 14 -3.129 -1.089 -34.674 1.00 43.11 H new ATOM 216 N LYS A 15 -2.033 3.230 -31.575 1.00 12.22 N ATOM 217 CA LYS A 15 -1.553 4.605 -31.637 1.00 44.41 C ATOM 218 C LYS A 15 -0.084 4.688 -31.232 1.00 35.45 C ATOM 219 O LYS A 15 0.365 3.963 -30.343 1.00 70.01 O ATOM 220 CB LYS A 15 -2.395 5.503 -30.728 1.00 42.31 C ATOM 221 CG LYS A 15 -2.061 5.361 -29.253 1.00 64.43 C ATOM 222 CD LYS A 15 -2.695 4.116 -28.656 1.00 23.32 C ATOM 223 CE LYS A 15 -1.671 3.008 -28.461 1.00 32.42 C ATOM 224 NZ LYS A 15 -1.951 2.203 -27.239 1.00 61.14 N ATOM 0 H LYS A 15 -2.718 3.056 -30.840 1.00 12.22 H new ATOM 0 HA LYS A 15 -1.648 4.950 -32.667 1.00 44.41 H new ATOM 0 HB2 LYS A 15 -2.253 6.542 -31.026 1.00 42.31 H new ATOM 0 HB3 LYS A 15 -3.449 5.270 -30.877 1.00 42.31 H new ATOM 0 HG2 LYS A 15 -0.979 5.316 -29.126 1.00 64.43 H new ATOM 0 HG3 LYS A 15 -2.409 6.242 -28.714 1.00 64.43 H new ATOM 0 HD2 LYS A 15 -3.152 4.363 -27.698 1.00 23.32 H new ATOM 0 HD3 LYS A 15 -3.494 3.764 -29.309 1.00 23.32 H new ATOM 0 HE2 LYS A 15 -1.671 2.355 -29.334 1.00 32.42 H new ATOM 0 HE3 LYS A 15 -0.674 3.443 -28.389 1.00 32.42 H new ATOM 0 HZ1 LYS A 15 -1.231 1.459 -27.141 1.00 61.14 H new ATOM 0 HZ2 LYS A 15 -1.926 2.821 -26.403 1.00 61.14 H new ATOM 0 HZ3 LYS A 15 -2.892 1.767 -27.319 1.00 61.14 H new ATOM 238 N ILE A 16 0.657 5.575 -31.887 1.00 32.44 N ATOM 239 CA ILE A 16 2.073 5.752 -31.592 1.00 1.44 C ATOM 240 C ILE A 16 2.626 6.996 -32.280 1.00 22.31 C ATOM 241 O ILE A 16 1.961 7.598 -33.124 1.00 25.42 O ATOM 242 CB ILE A 16 2.897 4.527 -32.029 1.00 45.44 C ATOM 243 CG1 ILE A 16 2.166 3.761 -33.134 1.00 1.43 C ATOM 244 CG2 ILE A 16 3.170 3.620 -30.839 1.00 65.23 C ATOM 245 CD1 ILE A 16 3.024 2.718 -33.815 1.00 55.01 C ATOM 0 H ILE A 16 0.300 6.182 -32.625 1.00 32.44 H new ATOM 0 HA ILE A 16 2.158 5.869 -30.512 1.00 1.44 H new ATOM 0 HB ILE A 16 3.853 4.872 -32.424 1.00 45.44 H new ATOM 0 HG12 ILE A 16 1.288 3.276 -32.709 1.00 1.43 H new ATOM 0 HG13 ILE A 16 1.808 4.470 -33.881 1.00 1.43 H new ATOM 0 HG21 ILE A 16 3.753 2.759 -31.164 1.00 65.23 H new ATOM 0 HG22 ILE A 16 3.728 4.171 -30.082 1.00 65.23 H new ATOM 0 HG23 ILE A 16 2.225 3.279 -30.417 1.00 65.23 H new ATOM 0 HD11 ILE A 16 2.441 2.215 -34.587 1.00 55.01 H new ATOM 0 HD12 ILE A 16 3.889 3.200 -34.270 1.00 55.01 H new ATOM 0 HD13 ILE A 16 3.360 1.987 -33.080 1.00 55.01 H new ATOM 257 N ILE A 17 3.847 7.374 -31.915 1.00 73.52 N ATOM 258 CA ILE A 17 4.490 8.543 -32.500 1.00 3.41 C ATOM 259 C ILE A 17 5.704 8.144 -33.332 1.00 50.54 C ATOM 260 O ILE A 17 6.206 7.025 -33.222 1.00 33.01 O ATOM 261 CB ILE A 17 4.932 9.544 -31.415 1.00 70.24 C ATOM 262 CG1 ILE A 17 5.906 8.877 -30.442 1.00 32.02 C ATOM 263 CG2 ILE A 17 3.721 10.088 -30.672 1.00 42.34 C ATOM 264 CD1 ILE A 17 5.224 8.202 -29.272 1.00 51.51 C ATOM 0 H ILE A 17 4.410 6.887 -31.217 1.00 73.52 H new ATOM 0 HA ILE A 17 3.752 9.020 -33.145 1.00 3.41 H new ATOM 0 HB ILE A 17 5.443 10.378 -31.896 1.00 70.24 H new ATOM 0 HG12 ILE A 17 6.498 8.138 -30.982 1.00 32.02 H new ATOM 0 HG13 ILE A 17 6.600 9.627 -30.064 1.00 32.02 H new ATOM 0 HG21 ILE A 17 4.049 10.794 -29.909 1.00 42.34 H new ATOM 0 HG22 ILE A 17 3.060 10.595 -31.375 1.00 42.34 H new ATOM 0 HG23 ILE A 17 3.185 9.265 -30.199 1.00 42.34 H new ATOM 0 HD11 ILE A 17 5.975 7.751 -28.624 1.00 51.51 H new ATOM 0 HD12 ILE A 17 4.654 8.940 -28.708 1.00 51.51 H new ATOM 0 HD13 ILE A 17 4.551 7.428 -29.640 1.00 51.51 H new ATOM 276 N LEU A 18 6.173 9.068 -34.165 1.00 32.34 N ATOM 277 CA LEU A 18 7.330 8.814 -35.016 1.00 22.24 C ATOM 278 C LEU A 18 8.286 10.002 -35.003 1.00 45.00 C ATOM 279 O LEU A 18 8.012 11.057 -35.576 1.00 23.05 O ATOM 280 CB LEU A 18 6.880 8.522 -36.448 1.00 63.41 C ATOM 281 CG LEU A 18 7.996 8.293 -37.469 1.00 10.34 C ATOM 282 CD1 LEU A 18 8.471 9.618 -38.045 1.00 63.11 C ATOM 283 CD2 LEU A 18 9.155 7.540 -36.832 1.00 71.02 C ATOM 0 H LEU A 18 5.770 9.999 -34.269 1.00 32.34 H new ATOM 0 HA LEU A 18 7.856 7.944 -34.623 1.00 22.24 H new ATOM 0 HB2 LEU A 18 6.241 7.639 -36.434 1.00 63.41 H new ATOM 0 HB3 LEU A 18 6.266 9.354 -36.791 1.00 63.41 H new ATOM 0 HG LEU A 18 7.599 7.687 -38.284 1.00 10.34 H new ATOM 0 HD11 LEU A 18 9.265 9.436 -38.769 1.00 63.11 H new ATOM 0 HD12 LEU A 18 7.638 10.120 -38.538 1.00 63.11 H new ATOM 0 HD13 LEU A 18 8.851 10.249 -37.241 1.00 63.11 H new ATOM 0 HD21 LEU A 18 9.940 7.386 -37.573 1.00 71.02 H new ATOM 0 HD22 LEU A 18 9.551 8.120 -35.999 1.00 71.02 H new ATOM 0 HD23 LEU A 18 8.805 6.574 -36.468 1.00 71.02 H new ATOM 295 N PRO A 19 9.438 9.829 -34.337 1.00 34.43 N ATOM 296 CA PRO A 19 10.459 10.875 -34.236 1.00 63.10 C ATOM 297 C PRO A 19 11.156 11.135 -35.567 1.00 55.44 C ATOM 298 O PRO A 19 11.303 10.231 -36.389 1.00 21.12 O ATOM 299 CB PRO A 19 11.450 10.306 -33.217 1.00 11.41 C ATOM 300 CG PRO A 19 11.281 8.829 -33.307 1.00 53.15 C ATOM 301 CD PRO A 19 9.831 8.597 -33.631 1.00 15.42 C ATOM 0 HA PRO A 19 10.032 11.835 -33.946 1.00 63.10 H new ATOM 0 HB2 PRO A 19 12.472 10.602 -33.451 1.00 11.41 H new ATOM 0 HB3 PRO A 19 11.236 10.668 -32.212 1.00 11.41 H new ATOM 0 HG2 PRO A 19 11.925 8.409 -34.079 1.00 53.15 H new ATOM 0 HG3 PRO A 19 11.553 8.347 -32.368 1.00 53.15 H new ATOM 0 HD2 PRO A 19 9.695 7.715 -34.256 1.00 15.42 H new ATOM 0 HD3 PRO A 19 9.237 8.443 -32.730 1.00 15.42 H new ATOM 309 N ALA A 20 11.582 12.377 -35.774 1.00 11.00 N ATOM 310 CA ALA A 20 12.265 12.755 -37.005 1.00 11.31 C ATOM 311 C ALA A 20 12.686 14.221 -36.971 1.00 20.40 C ATOM 312 O ALA A 20 13.854 14.536 -36.741 1.00 52.53 O ATOM 313 CB ALA A 20 11.372 12.489 -38.207 1.00 72.54 C ATOM 0 H ALA A 20 11.466 13.138 -35.105 1.00 11.00 H new ATOM 0 HA ALA A 20 13.165 12.147 -37.093 1.00 11.31 H new ATOM 0 HB1 ALA A 20 11.895 12.776 -39.119 1.00 72.54 H new ATOM 0 HB2 ALA A 20 11.125 11.428 -38.249 1.00 72.54 H new ATOM 0 HB3 ALA A 20 10.456 13.072 -38.115 1.00 72.54 H new ATOM 319 N CYS A 21 11.728 15.112 -37.202 1.00 1.12 N ATOM 320 CA CYS A 21 11.999 16.545 -37.199 1.00 22.40 C ATOM 321 C CYS A 21 11.139 17.259 -36.161 1.00 15.00 C ATOM 322 O CYS A 21 11.509 18.318 -35.656 1.00 12.32 O ATOM 323 CB CYS A 21 11.741 17.136 -38.586 1.00 42.31 C ATOM 324 SG CYS A 21 9.977 17.275 -39.019 1.00 1.01 S ATOM 0 H CYS A 21 10.757 14.867 -37.394 1.00 1.12 H new ATOM 0 HA CYS A 21 13.047 16.691 -36.938 1.00 22.40 H new ATOM 0 HB2 CYS A 21 12.196 18.125 -38.638 1.00 42.31 H new ATOM 0 HB3 CYS A 21 12.239 16.516 -39.332 1.00 42.31 H new ATOM 329 N MET A 22 9.989 16.671 -35.848 1.00 75.00 N ATOM 330 CA MET A 22 9.076 17.250 -34.869 1.00 51.43 C ATOM 331 C MET A 22 8.294 16.160 -34.143 1.00 52.43 C ATOM 332 O MET A 22 8.606 14.975 -34.261 1.00 41.12 O ATOM 333 CB MET A 22 8.109 18.219 -35.553 1.00 12.02 C ATOM 334 CG MET A 22 8.115 19.613 -34.946 1.00 72.23 C ATOM 335 SD MET A 22 6.487 20.389 -34.972 1.00 23.51 S ATOM 336 CE MET A 22 6.475 21.203 -33.377 1.00 4.31 C ATOM 0 H MET A 22 9.667 15.794 -36.258 1.00 75.00 H new ATOM 0 HA MET A 22 9.668 17.797 -34.135 1.00 51.43 H new ATOM 0 HB2 MET A 22 8.366 18.291 -36.610 1.00 12.02 H new ATOM 0 HB3 MET A 22 7.099 17.812 -35.498 1.00 12.02 H new ATOM 0 HG2 MET A 22 8.469 19.555 -33.917 1.00 72.23 H new ATOM 0 HG3 MET A 22 8.821 20.240 -35.491 1.00 72.23 H new ATOM 0 HE1 MET A 22 5.529 21.729 -33.244 1.00 4.31 H new ATOM 0 HE2 MET A 22 6.591 20.460 -32.588 1.00 4.31 H new ATOM 0 HE3 MET A 22 7.297 21.917 -33.327 1.00 4.31 H new ATOM 346 N HIS A 23 7.276 16.569 -33.392 1.00 21.11 N ATOM 347 CA HIS A 23 6.449 15.626 -32.647 1.00 1.31 C ATOM 348 C HIS A 23 5.184 15.279 -33.426 1.00 42.32 C ATOM 349 O HIS A 23 4.285 16.107 -33.567 1.00 13.11 O ATOM 350 CB HIS A 23 6.078 16.208 -31.283 1.00 1.44 C ATOM 351 CG HIS A 23 7.235 16.300 -30.336 1.00 11.22 C ATOM 352 ND1 HIS A 23 7.090 16.264 -28.965 1.00 63.40 N ATOM 353 CD2 HIS A 23 8.562 16.426 -30.569 1.00 62.04 C ATOM 354 CE1 HIS A 23 8.278 16.365 -28.396 1.00 63.33 C ATOM 355 NE2 HIS A 23 9.189 16.464 -29.348 1.00 72.00 N ATOM 0 H HIS A 23 7.004 17.546 -33.283 1.00 21.11 H new ATOM 0 HA HIS A 23 7.026 14.713 -32.500 1.00 1.31 H new ATOM 0 HB2 HIS A 23 5.655 17.203 -31.424 1.00 1.44 H new ATOM 0 HB3 HIS A 23 5.300 15.591 -30.834 1.00 1.44 H new ATOM 0 HD2 HIS A 23 9.039 16.486 -31.536 1.00 62.04 H new ATOM 0 HE1 HIS A 23 8.472 16.366 -27.334 1.00 63.33 H new ATOM 0 HE2 HIS A 23 10.194 16.554 -29.200 1.00 72.00 H new ATOM 363 N GLU A 24 5.124 14.051 -33.931 1.00 31.12 N ATOM 364 CA GLU A 24 3.970 13.596 -34.697 1.00 54.42 C ATOM 365 C GLU A 24 3.363 12.342 -34.075 1.00 63.21 C ATOM 366 O GLU A 24 3.984 11.688 -33.236 1.00 11.11 O ATOM 367 CB GLU A 24 4.370 13.317 -36.147 1.00 41.44 C ATOM 368 CG GLU A 24 5.576 12.402 -36.281 1.00 12.54 C ATOM 369 CD GLU A 24 6.674 13.005 -37.135 1.00 51.22 C ATOM 370 OE1 GLU A 24 7.507 13.758 -36.588 1.00 74.23 O ATOM 371 OE2 GLU A 24 6.700 12.723 -38.352 1.00 1.53 O ATOM 0 H GLU A 24 5.861 13.354 -33.823 1.00 31.12 H new ATOM 0 HA GLU A 24 3.221 14.388 -34.680 1.00 54.42 H new ATOM 0 HB2 GLU A 24 3.524 12.868 -36.668 1.00 41.44 H new ATOM 0 HB3 GLU A 24 4.585 14.263 -36.644 1.00 41.44 H new ATOM 0 HG2 GLU A 24 5.972 12.181 -35.290 1.00 12.54 H new ATOM 0 HG3 GLU A 24 5.261 11.454 -36.717 1.00 12.54 H new ATOM 378 N THR A 25 2.145 12.011 -34.492 1.00 61.12 N ATOM 379 CA THR A 25 1.453 10.837 -33.976 1.00 21.30 C ATOM 380 C THR A 25 0.515 10.247 -35.023 1.00 14.24 C ATOM 381 O THR A 25 0.168 10.907 -36.002 1.00 54.35 O ATOM 382 CB THR A 25 0.644 11.173 -32.709 1.00 3.20 C ATOM 383 OG1 THR A 25 1.380 12.085 -31.886 1.00 10.11 O ATOM 384 CG2 THR A 25 0.326 9.912 -31.919 1.00 45.52 C ATOM 0 H THR A 25 1.617 12.540 -35.186 1.00 61.12 H new ATOM 0 HA THR A 25 2.219 10.104 -33.725 1.00 21.30 H new ATOM 0 HB THR A 25 -0.294 11.636 -33.016 1.00 3.20 H new ATOM 0 HG1 THR A 25 0.859 12.295 -31.083 1.00 10.11 H new ATOM 0 HG21 THR A 25 -0.246 10.175 -31.029 1.00 45.52 H new ATOM 0 HG22 THR A 25 -0.259 9.232 -32.539 1.00 45.52 H new ATOM 0 HG23 THR A 25 1.255 9.424 -31.623 1.00 45.52 H new ATOM 392 N CYS A 26 0.106 9.001 -34.809 1.00 52.00 N ATOM 393 CA CYS A 26 -0.793 8.322 -35.734 1.00 34.43 C ATOM 394 C CYS A 26 -1.568 7.214 -35.025 1.00 1.33 C ATOM 395 O CYS A 26 -1.047 6.557 -34.123 1.00 50.53 O ATOM 396 CB CYS A 26 -0.005 7.737 -36.907 1.00 72.33 C ATOM 397 SG CYS A 26 -1.017 7.385 -38.381 1.00 1.11 S ATOM 0 H CYS A 26 0.383 8.441 -34.003 1.00 52.00 H new ATOM 0 HA CYS A 26 -1.505 9.055 -36.113 1.00 34.43 H new ATOM 0 HB2 CYS A 26 0.788 8.433 -37.181 1.00 72.33 H new ATOM 0 HB3 CYS A 26 0.478 6.815 -36.583 1.00 72.33 H new ATOM 402 N SER A 27 -2.815 7.013 -35.439 1.00 1.32 N ATOM 403 CA SER A 27 -3.663 5.988 -34.842 1.00 1.45 C ATOM 404 C SER A 27 -4.894 5.731 -35.705 1.00 11.10 C ATOM 405 O SER A 27 -5.694 6.633 -35.950 1.00 42.22 O ATOM 406 CB SER A 27 -4.092 6.408 -33.434 1.00 64.21 C ATOM 407 OG SER A 27 -4.732 5.340 -32.757 1.00 11.42 O ATOM 0 H SER A 27 -3.260 7.547 -36.186 1.00 1.32 H new ATOM 0 HA SER A 27 -3.086 5.065 -34.779 1.00 1.45 H new ATOM 0 HB2 SER A 27 -3.220 6.732 -32.866 1.00 64.21 H new ATOM 0 HB3 SER A 27 -4.768 7.261 -33.495 1.00 64.21 H new ATOM 0 HG SER A 27 -5.607 5.172 -33.165 1.00 11.42 H new ATOM 413 N GLY A 28 -5.039 4.491 -36.164 1.00 11.43 N ATOM 414 CA GLY A 28 -6.174 4.136 -36.995 1.00 13.11 C ATOM 415 C GLY A 28 -6.738 2.771 -36.654 1.00 63.20 C ATOM 416 O GLY A 28 -6.340 1.764 -37.238 1.00 25.22 O ATOM 0 H GLY A 28 -4.391 3.727 -35.975 1.00 11.43 H new ATOM 0 HA2 GLY A 28 -6.955 4.888 -36.879 1.00 13.11 H new ATOM 0 HA3 GLY A 28 -5.872 4.150 -38.042 1.00 13.11 H new ATOM 420 N GLY A 29 -7.667 2.736 -35.704 1.00 12.12 N ATOM 421 CA GLY A 29 -8.270 1.479 -35.301 1.00 64.30 C ATOM 422 C GLY A 29 -9.351 1.663 -34.255 1.00 75.13 C ATOM 423 O GLY A 29 -10.338 0.926 -34.236 1.00 1.33 O ATOM 0 H GLY A 29 -8.013 3.556 -35.206 1.00 12.12 H new ATOM 0 HA2 GLY A 29 -8.695 0.987 -36.176 1.00 64.30 H new ATOM 0 HA3 GLY A 29 -7.497 0.819 -34.908 1.00 64.30 H new ATOM 427 N PHE A 30 -9.167 2.647 -33.382 1.00 43.41 N ATOM 428 CA PHE A 30 -10.134 2.924 -32.326 1.00 42.54 C ATOM 429 C PHE A 30 -10.037 4.377 -31.868 1.00 75.31 C ATOM 430 O PHE A 30 -11.052 5.036 -31.640 1.00 70.51 O ATOM 431 CB PHE A 30 -9.907 1.987 -31.139 1.00 22.13 C ATOM 432 CG PHE A 30 -10.820 2.258 -29.978 1.00 34.02 C ATOM 433 CD1 PHE A 30 -10.469 3.177 -29.002 1.00 63.32 C ATOM 434 CD2 PHE A 30 -12.031 1.594 -29.862 1.00 22.51 C ATOM 435 CE1 PHE A 30 -11.307 3.429 -27.933 1.00 33.13 C ATOM 436 CE2 PHE A 30 -12.874 1.842 -28.795 1.00 65.21 C ATOM 437 CZ PHE A 30 -12.511 2.760 -27.829 1.00 21.43 C ATOM 0 H PHE A 30 -8.357 3.267 -33.385 1.00 43.41 H new ATOM 0 HA PHE A 30 -11.133 2.754 -32.728 1.00 42.54 H new ATOM 0 HB2 PHE A 30 -10.046 0.957 -31.468 1.00 22.13 H new ATOM 0 HB3 PHE A 30 -8.873 2.079 -30.807 1.00 22.13 H new ATOM 0 HD1 PHE A 30 -9.529 3.703 -29.078 1.00 63.32 H new ATOM 0 HD2 PHE A 30 -12.319 0.874 -30.614 1.00 22.51 H new ATOM 0 HE1 PHE A 30 -11.021 4.148 -27.180 1.00 33.13 H new ATOM 0 HE2 PHE A 30 -13.815 1.319 -28.717 1.00 65.21 H new ATOM 0 HZ PHE A 30 -13.167 2.954 -26.994 1.00 21.43 H new ATOM 447 N SER A 31 -8.810 4.869 -31.735 1.00 21.33 N ATOM 448 CA SER A 31 -8.580 6.241 -31.299 1.00 43.34 C ATOM 449 C SER A 31 -8.788 7.219 -32.452 1.00 23.10 C ATOM 450 O SER A 31 -9.328 8.310 -32.266 1.00 43.32 O ATOM 451 CB SER A 31 -7.164 6.390 -30.739 1.00 10.14 C ATOM 452 OG SER A 31 -7.133 6.107 -29.350 1.00 60.15 O ATOM 0 H SER A 31 -7.960 4.338 -31.923 1.00 21.33 H new ATOM 0 HA SER A 31 -9.300 6.472 -30.514 1.00 43.34 H new ATOM 0 HB2 SER A 31 -6.488 5.716 -31.266 1.00 10.14 H new ATOM 0 HB3 SER A 31 -6.805 7.404 -30.915 1.00 10.14 H new ATOM 0 HG SER A 31 -6.217 6.207 -29.016 1.00 60.15 H new ATOM 458 N LEU A 32 -8.356 6.820 -33.643 1.00 65.20 N ATOM 459 CA LEU A 32 -8.494 7.660 -34.828 1.00 24.41 C ATOM 460 C LEU A 32 -7.933 9.055 -34.574 1.00 42.35 C ATOM 461 O LEU A 32 -8.655 9.960 -34.156 1.00 11.12 O ATOM 462 CB LEU A 32 -9.963 7.755 -35.241 1.00 14.42 C ATOM 463 CG LEU A 32 -10.280 8.732 -36.374 1.00 61.11 C ATOM 464 CD1 LEU A 32 -9.405 8.446 -37.585 1.00 0.32 C ATOM 465 CD2 LEU A 32 -11.753 8.655 -36.748 1.00 41.33 C ATOM 0 H LEU A 32 -7.907 5.920 -33.814 1.00 65.20 H new ATOM 0 HA LEU A 32 -7.925 7.202 -35.637 1.00 24.41 H new ATOM 0 HB2 LEU A 32 -10.301 6.762 -35.539 1.00 14.42 H new ATOM 0 HB3 LEU A 32 -10.548 8.042 -34.367 1.00 14.42 H new ATOM 0 HG LEU A 32 -10.066 9.743 -36.027 1.00 61.11 H new ATOM 0 HD11 LEU A 32 -9.644 9.151 -38.381 1.00 0.32 H new ATOM 0 HD12 LEU A 32 -8.356 8.553 -37.309 1.00 0.32 H new ATOM 0 HD13 LEU A 32 -9.587 7.429 -37.933 1.00 0.32 H new ATOM 0 HD21 LEU A 32 -11.960 9.357 -37.556 1.00 41.33 H new ATOM 0 HD22 LEU A 32 -11.993 7.643 -37.076 1.00 41.33 H new ATOM 0 HD23 LEU A 32 -12.362 8.909 -35.881 1.00 41.33 H new ATOM 477 N LYS A 33 -6.640 9.224 -34.833 1.00 74.20 N ATOM 478 CA LYS A 33 -5.982 10.510 -34.637 1.00 22.22 C ATOM 479 C LYS A 33 -4.559 10.482 -35.185 1.00 62.45 C ATOM 480 O LYS A 33 -4.007 9.414 -35.450 1.00 40.54 O ATOM 481 CB LYS A 33 -5.959 10.873 -33.150 1.00 55.14 C ATOM 482 CG LYS A 33 -5.232 9.857 -32.287 1.00 10.32 C ATOM 483 CD LYS A 33 -5.334 10.205 -30.811 1.00 75.31 C ATOM 484 CE LYS A 33 -4.117 10.982 -30.336 1.00 4.13 C ATOM 485 NZ LYS A 33 -3.913 10.849 -28.867 1.00 5.14 N ATOM 0 H LYS A 33 -6.027 8.486 -35.179 1.00 74.20 H new ATOM 0 HA LYS A 33 -6.548 11.266 -35.181 1.00 22.22 H new ATOM 0 HB2 LYS A 33 -5.483 11.846 -33.030 1.00 55.14 H new ATOM 0 HB3 LYS A 33 -6.984 10.973 -32.793 1.00 55.14 H new ATOM 0 HG2 LYS A 33 -5.652 8.866 -32.458 1.00 10.32 H new ATOM 0 HG3 LYS A 33 -4.183 9.813 -32.580 1.00 10.32 H new ATOM 0 HD2 LYS A 33 -6.234 10.795 -30.637 1.00 75.31 H new ATOM 0 HD3 LYS A 33 -5.434 9.290 -30.227 1.00 75.31 H new ATOM 0 HE2 LYS A 33 -3.231 10.624 -30.860 1.00 4.13 H new ATOM 0 HE3 LYS A 33 -4.235 12.035 -30.592 1.00 4.13 H new ATOM 0 HZ1 LYS A 33 -3.074 11.393 -28.582 1.00 5.14 H new ATOM 0 HZ2 LYS A 33 -4.748 11.214 -28.366 1.00 5.14 H new ATOM 0 HZ3 LYS A 33 -3.774 9.847 -28.625 1.00 5.14 H new ATOM 499 N ASN A 34 -3.970 11.661 -35.352 1.00 51.50 N ATOM 500 CA ASN A 34 -2.611 11.771 -35.868 1.00 45.23 C ATOM 501 C ASN A 34 -2.088 13.197 -35.725 1.00 42.43 C ATOM 502 O ASN A 34 -2.789 14.160 -36.037 1.00 3.52 O ATOM 503 CB ASN A 34 -2.564 11.344 -37.337 1.00 32.13 C ATOM 504 CG ASN A 34 -3.845 11.679 -38.077 1.00 22.31 C ATOM 505 OD1 ASN A 34 -4.471 10.808 -38.682 1.00 1.41 O ATOM 506 ND2 ASN A 34 -4.240 12.946 -38.032 1.00 62.20 N ATOM 0 H ASN A 34 -4.413 12.554 -35.137 1.00 51.50 H new ATOM 0 HA ASN A 34 -1.973 11.108 -35.283 1.00 45.23 H new ATOM 0 HB2 ASN A 34 -1.724 11.835 -37.829 1.00 32.13 H new ATOM 0 HB3 ASN A 34 -2.384 10.271 -37.395 1.00 32.13 H new ATOM 0 HD21 ASN A 34 -5.094 13.231 -38.511 1.00 62.20 H new ATOM 0 HD22 ASN A 34 -3.689 13.634 -37.518 1.00 62.20 H new ATOM 513 N ASP A 35 -0.853 13.324 -35.253 1.00 43.31 N ATOM 514 CA ASP A 35 -0.235 14.632 -35.070 1.00 44.43 C ATOM 515 C ASP A 35 0.696 14.961 -36.234 1.00 11.14 C ATOM 516 O ASP A 35 1.653 14.234 -36.502 1.00 11.13 O ATOM 517 CB ASP A 35 0.541 14.674 -33.753 1.00 23.01 C ATOM 518 CG ASP A 35 -0.195 15.440 -32.672 1.00 5.45 C ATOM 519 OD1 ASP A 35 -1.346 15.070 -32.360 1.00 51.02 O ATOM 520 OD2 ASP A 35 0.381 16.410 -32.136 1.00 4.12 O ATOM 0 H ASP A 35 -0.260 12.537 -34.990 1.00 43.31 H new ATOM 0 HA ASP A 35 -1.028 15.379 -35.039 1.00 44.43 H new ATOM 0 HB2 ASP A 35 0.726 13.656 -33.411 1.00 23.01 H new ATOM 0 HB3 ASP A 35 1.514 15.135 -33.923 1.00 23.01 H new ATOM 525 N CYS A 36 0.408 16.060 -36.922 1.00 40.44 N ATOM 526 CA CYS A 36 1.217 16.486 -38.058 1.00 61.42 C ATOM 527 C CYS A 36 2.685 16.613 -37.663 1.00 4.54 C ATOM 528 O CYS A 36 3.044 16.423 -36.501 1.00 24.23 O ATOM 529 CB CYS A 36 0.706 17.821 -38.604 1.00 24.44 C ATOM 530 SG CYS A 36 0.380 17.816 -40.396 1.00 23.31 S ATOM 0 H CYS A 36 -0.380 16.673 -36.713 1.00 40.44 H new ATOM 0 HA CYS A 36 1.133 15.728 -38.836 1.00 61.42 H new ATOM 0 HB2 CYS A 36 -0.211 18.089 -38.079 1.00 24.44 H new ATOM 0 HB3 CYS A 36 1.439 18.597 -38.381 1.00 24.44 H new ATOM 0 HG CYS A 36 -0.889 17.629 -40.606 1.00 23.31 H new ATOM 535 N TRP A 37 3.528 16.937 -38.636 1.00 42.43 N ATOM 536 CA TRP A 37 4.958 17.091 -38.390 1.00 54.20 C ATOM 537 C TRP A 37 5.393 18.538 -38.595 1.00 13.02 C ATOM 538 O TRP A 37 4.574 19.406 -38.900 1.00 61.32 O ATOM 539 CB TRP A 37 5.757 16.170 -39.313 1.00 20.22 C ATOM 540 CG TRP A 37 5.234 16.136 -40.717 1.00 34.42 C ATOM 541 CD1 TRP A 37 4.171 15.412 -41.178 1.00 65.41 C ATOM 542 CD2 TRP A 37 5.750 16.855 -41.842 1.00 1.14 C ATOM 543 NE1 TRP A 37 3.997 15.638 -42.522 1.00 74.31 N ATOM 544 CE2 TRP A 37 4.952 16.520 -42.953 1.00 13.12 C ATOM 545 CE3 TRP A 37 6.808 17.751 -42.018 1.00 52.21 C ATOM 546 CZ2 TRP A 37 5.180 17.049 -44.220 1.00 45.40 C ATOM 547 CZ3 TRP A 37 7.034 18.275 -43.277 1.00 13.44 C ATOM 548 CH2 TRP A 37 6.223 17.924 -44.364 1.00 51.21 C ATOM 0 H TRP A 37 3.247 17.098 -39.603 1.00 42.43 H new ATOM 0 HA TRP A 37 5.155 16.815 -37.354 1.00 54.20 H new ATOM 0 HB2 TRP A 37 6.797 16.496 -39.328 1.00 20.22 H new ATOM 0 HB3 TRP A 37 5.746 15.160 -38.904 1.00 20.22 H new ATOM 0 HD1 TRP A 37 3.558 14.759 -40.575 1.00 65.41 H new ATOM 0 HE1 TRP A 37 3.273 15.217 -43.105 1.00 74.31 H new ATOM 0 HE3 TRP A 37 7.437 18.029 -41.186 1.00 52.21 H new ATOM 0 HZ2 TRP A 37 4.556 16.779 -45.059 1.00 45.40 H new ATOM 0 HZ3 TRP A 37 7.850 18.967 -43.425 1.00 13.44 H new ATOM 0 HH2 TRP A 37 6.425 18.352 -45.335 1.00 51.21 H new ATOM 559 N CYS A 38 6.686 18.792 -38.425 1.00 51.10 N ATOM 560 CA CYS A 38 7.230 20.134 -38.591 1.00 2.40 C ATOM 561 C CYS A 38 6.798 20.735 -39.925 1.00 41.44 C ATOM 562 O CYS A 38 7.335 20.389 -40.978 1.00 60.00 O ATOM 563 CB CYS A 38 8.757 20.102 -38.504 1.00 44.42 C ATOM 564 SG CYS A 38 9.532 18.798 -39.513 1.00 3.31 S ATOM 0 H CYS A 38 7.377 18.085 -38.172 1.00 51.10 H new ATOM 0 HA CYS A 38 6.840 20.759 -37.788 1.00 2.40 H new ATOM 0 HB2 CYS A 38 9.148 21.070 -38.817 1.00 44.42 H new ATOM 0 HB3 CYS A 38 9.048 19.962 -37.463 1.00 44.42 H new ATOM 569 N CYS A 39 5.824 21.638 -39.874 1.00 5.33 N ATOM 570 CA CYS A 39 5.319 22.288 -41.077 1.00 10.33 C ATOM 571 C CYS A 39 6.185 23.488 -41.452 1.00 32.34 C ATOM 572 O CYS A 39 6.574 24.280 -40.592 1.00 71.50 O ATOM 573 CB CYS A 39 3.871 22.736 -40.870 1.00 34.24 C ATOM 574 SG CYS A 39 3.637 23.874 -39.466 1.00 45.05 S ATOM 0 H CYS A 39 5.369 21.936 -39.011 1.00 5.33 H new ATOM 0 HA CYS A 39 5.356 21.566 -41.893 1.00 10.33 H new ATOM 0 HB2 CYS A 39 3.519 23.222 -41.780 1.00 34.24 H new ATOM 0 HB3 CYS A 39 3.248 21.855 -40.717 1.00 34.24 H new ATOM 579 N LEU A 40 6.483 23.615 -42.740 1.00 15.51 N ATOM 580 CA LEU A 40 7.302 24.718 -43.230 1.00 1.30 C ATOM 581 C LEU A 40 8.624 24.792 -42.473 1.00 44.32 C ATOM 582 O LEU A 40 8.922 23.938 -41.638 1.00 73.24 O ATOM 583 CB LEU A 40 6.547 26.042 -43.091 1.00 62.41 C ATOM 584 CG LEU A 40 6.166 26.737 -44.398 1.00 74.14 C ATOM 585 CD1 LEU A 40 7.402 26.996 -45.246 1.00 34.12 C ATOM 586 CD2 LEU A 40 5.153 25.903 -45.170 1.00 12.51 C ATOM 0 H LEU A 40 6.170 22.968 -43.464 1.00 15.51 H new ATOM 0 HA LEU A 40 7.517 24.538 -44.283 1.00 1.30 H new ATOM 0 HB2 LEU A 40 5.636 25.860 -42.521 1.00 62.41 H new ATOM 0 HB3 LEU A 40 7.159 26.726 -42.504 1.00 62.41 H new ATOM 0 HG LEU A 40 5.709 27.697 -44.156 1.00 74.14 H new ATOM 0 HD11 LEU A 40 7.111 27.491 -46.172 1.00 34.12 H new ATOM 0 HD12 LEU A 40 8.094 27.634 -44.696 1.00 34.12 H new ATOM 0 HD13 LEU A 40 7.889 26.049 -45.479 1.00 34.12 H new ATOM 0 HD21 LEU A 40 4.893 26.413 -46.098 1.00 12.51 H new ATOM 0 HD22 LEU A 40 5.584 24.929 -45.400 1.00 12.51 H new ATOM 0 HD23 LEU A 40 4.256 25.769 -44.566 1.00 12.51 H new ATOM 598 N ARG A 41 9.413 25.820 -42.770 1.00 1.15 N ATOM 599 CA ARG A 41 10.703 26.006 -42.116 1.00 42.25 C ATOM 600 C ARG A 41 10.602 27.037 -40.996 1.00 53.11 C ATOM 601 O ARG A 41 9.835 27.996 -41.088 1.00 55.51 O ATOM 602 CB ARG A 41 11.756 26.447 -43.135 1.00 72.34 C ATOM 603 CG ARG A 41 11.793 27.949 -43.362 1.00 10.21 C ATOM 604 CD ARG A 41 10.519 28.444 -44.029 1.00 62.22 C ATOM 605 NE ARG A 41 10.764 29.600 -44.886 1.00 51.45 N ATOM 606 CZ ARG A 41 9.811 30.439 -45.279 1.00 4.12 C ATOM 607 NH1 ARG A 41 8.557 30.251 -44.892 1.00 62.33 N ATOM 608 NH2 ARG A 41 10.113 31.469 -46.059 1.00 52.11 N ATOM 0 H ARG A 41 9.182 26.536 -43.459 1.00 1.15 H new ATOM 0 HA ARG A 41 11.003 25.052 -41.682 1.00 42.25 H new ATOM 0 HB2 ARG A 41 12.738 26.115 -42.797 1.00 72.34 H new ATOM 0 HB3 ARG A 41 11.561 25.949 -44.085 1.00 72.34 H new ATOM 0 HG2 ARG A 41 11.927 28.459 -42.408 1.00 10.21 H new ATOM 0 HG3 ARG A 41 12.652 28.203 -43.983 1.00 10.21 H new ATOM 0 HD2 ARG A 41 10.084 27.639 -44.621 1.00 62.22 H new ATOM 0 HD3 ARG A 41 9.788 28.708 -43.264 1.00 62.22 H new ATOM 0 HE ARG A 41 11.719 29.773 -45.200 1.00 51.45 H new ATOM 0 HH11 ARG A 41 8.322 29.461 -44.291 1.00 62.33 H new ATOM 0 HH12 ARG A 41 7.828 30.896 -45.195 1.00 62.33 H new ATOM 0 HH21 ARG A 41 11.077 31.617 -46.357 1.00 52.11 H new ATOM 0 HH22 ARG A 41 9.381 32.112 -46.360 1.00 52.11 H new ATOM 622 N LEU A 42 11.380 26.833 -39.939 1.00 34.41 N ATOM 623 CA LEU A 42 11.377 27.744 -38.800 1.00 24.24 C ATOM 624 C LEU A 42 12.801 28.057 -38.350 1.00 70.11 C ATOM 625 O LEU A 42 13.770 27.606 -38.961 1.00 42.43 O ATOM 626 CB LEU A 42 10.585 27.139 -37.639 1.00 64.11 C ATOM 627 CG LEU A 42 10.891 25.678 -37.308 1.00 33.24 C ATOM 628 CD1 LEU A 42 10.930 25.469 -35.802 1.00 3.13 C ATOM 629 CD2 LEU A 42 9.861 24.759 -37.948 1.00 55.02 C ATOM 0 H LEU A 42 12.021 26.045 -39.847 1.00 34.41 H new ATOM 0 HA LEU A 42 10.900 28.674 -39.111 1.00 24.24 H new ATOM 0 HB2 LEU A 42 10.769 27.739 -36.748 1.00 64.11 H new ATOM 0 HB3 LEU A 42 9.522 27.224 -37.867 1.00 64.11 H new ATOM 0 HG LEU A 42 11.872 25.431 -37.715 1.00 33.24 H new ATOM 0 HD11 LEU A 42 11.149 24.423 -35.585 1.00 3.13 H new ATOM 0 HD12 LEU A 42 11.705 26.100 -35.367 1.00 3.13 H new ATOM 0 HD13 LEU A 42 9.964 25.734 -35.373 1.00 3.13 H new ATOM 0 HD21 LEU A 42 10.095 23.723 -37.702 1.00 55.02 H new ATOM 0 HD22 LEU A 42 8.869 25.007 -37.571 1.00 55.02 H new ATOM 0 HD23 LEU A 42 9.881 24.888 -39.030 1.00 55.02 H new ATOM 641 N LYS A 43 12.920 28.830 -37.276 1.00 41.22 N ATOM 642 CA LYS A 43 14.225 29.202 -36.741 1.00 74.51 C ATOM 643 C LYS A 43 14.205 29.208 -35.216 1.00 2.21 C ATOM 644 O LYS A 43 15.124 28.702 -34.570 1.00 51.32 O ATOM 645 CB LYS A 43 14.639 30.579 -37.262 1.00 43.34 C ATOM 646 CG LYS A 43 14.441 30.749 -38.759 1.00 34.53 C ATOM 647 CD LYS A 43 13.063 31.303 -39.079 1.00 53.21 C ATOM 648 CE LYS A 43 13.109 32.803 -39.326 1.00 3.32 C ATOM 649 NZ LYS A 43 13.840 33.137 -40.580 1.00 20.32 N ATOM 0 H LYS A 43 12.128 29.211 -36.758 1.00 41.22 H new ATOM 0 HA LYS A 43 14.952 28.461 -37.075 1.00 74.51 H new ATOM 0 HB2 LYS A 43 14.065 31.344 -36.739 1.00 43.34 H new ATOM 0 HB3 LYS A 43 15.689 30.749 -37.021 1.00 43.34 H new ATOM 0 HG2 LYS A 43 15.204 31.419 -39.154 1.00 34.53 H new ATOM 0 HG3 LYS A 43 14.572 29.788 -39.256 1.00 34.53 H new ATOM 0 HD2 LYS A 43 12.663 30.800 -39.960 1.00 53.21 H new ATOM 0 HD3 LYS A 43 12.383 31.090 -38.254 1.00 53.21 H new ATOM 0 HE2 LYS A 43 12.093 33.193 -39.383 1.00 3.32 H new ATOM 0 HE3 LYS A 43 13.592 33.295 -38.482 1.00 3.32 H new ATOM 0 HZ1 LYS A 43 13.547 34.078 -40.913 1.00 20.32 H new ATOM 0 HZ2 LYS A 43 14.863 33.139 -40.395 1.00 20.32 H new ATOM 0 HZ3 LYS A 43 13.621 32.428 -41.309 1.00 20.32 H new ATOM 663 N THR A 44 13.152 29.783 -34.644 1.00 54.33 N ATOM 664 CA THR A 44 13.012 29.855 -33.195 1.00 45.33 C ATOM 665 C THR A 44 11.911 28.924 -32.702 1.00 1.12 C ATOM 666 O THR A 44 11.105 29.296 -31.849 1.00 11.12 O ATOM 667 CB THR A 44 12.702 31.291 -32.731 1.00 75.24 C ATOM 668 OG1 THR A 44 12.607 31.334 -31.303 1.00 41.53 O ATOM 669 CG2 THR A 44 11.402 31.789 -33.346 1.00 61.31 C ATOM 0 H THR A 44 12.383 30.206 -35.163 1.00 54.33 H new ATOM 0 HA THR A 44 13.965 29.542 -32.769 1.00 45.33 H new ATOM 0 HB THR A 44 13.514 31.940 -33.061 1.00 75.24 H new ATOM 0 HG1 THR A 44 11.941 30.682 -31.000 1.00 41.53 H new ATOM 0 HG21 THR A 44 11.203 32.805 -33.004 1.00 61.31 H new ATOM 0 HG22 THR A 44 11.487 31.782 -34.433 1.00 61.31 H new ATOM 0 HG23 THR A 44 10.583 31.137 -33.042 1.00 61.31 H new ATOM 677 N LYS A 45 11.882 27.711 -33.243 1.00 20.12 N ATOM 678 CA LYS A 45 10.881 26.724 -32.856 1.00 55.14 C ATOM 679 C LYS A 45 9.520 27.068 -33.453 1.00 75.23 C ATOM 680 O LYS A 45 8.547 26.338 -33.263 1.00 50.12 O ATOM 681 CB LYS A 45 10.775 26.644 -31.332 1.00 1.22 C ATOM 682 CG LYS A 45 9.474 27.203 -30.782 1.00 5.52 C ATOM 683 CD LYS A 45 9.556 27.431 -29.282 1.00 14.53 C ATOM 684 CE LYS A 45 8.751 26.392 -28.516 1.00 4.23 C ATOM 685 NZ LYS A 45 7.355 26.845 -28.266 1.00 10.11 N ATOM 0 H LYS A 45 12.541 27.388 -33.951 1.00 20.12 H new ATOM 0 HA LYS A 45 11.195 25.754 -33.243 1.00 55.14 H new ATOM 0 HB2 LYS A 45 10.872 25.603 -31.024 1.00 1.22 H new ATOM 0 HB3 LYS A 45 11.610 27.187 -30.889 1.00 1.22 H new ATOM 0 HG2 LYS A 45 9.241 28.143 -31.282 1.00 5.52 H new ATOM 0 HG3 LYS A 45 8.659 26.514 -31.002 1.00 5.52 H new ATOM 0 HD2 LYS A 45 10.598 27.393 -28.963 1.00 14.53 H new ATOM 0 HD3 LYS A 45 9.186 28.428 -29.044 1.00 14.53 H new ATOM 0 HE2 LYS A 45 8.734 25.459 -29.079 1.00 4.23 H new ATOM 0 HE3 LYS A 45 9.240 26.182 -27.565 1.00 4.23 H new ATOM 0 HZ1 LYS A 45 6.840 26.109 -27.742 1.00 10.11 H new ATOM 0 HZ2 LYS A 45 7.369 27.722 -27.707 1.00 10.11 H new ATOM 0 HZ3 LYS A 45 6.879 27.021 -29.174 1.00 10.11 H new ATOM 699 N GLN A 46 9.460 28.182 -34.176 1.00 34.40 N ATOM 700 CA GLN A 46 8.217 28.620 -34.801 1.00 3.21 C ATOM 701 C GLN A 46 8.469 29.783 -35.755 1.00 71.01 C ATOM 702 O GLN A 46 9.382 30.581 -35.549 1.00 5.21 O ATOM 703 CB GLN A 46 7.202 29.032 -33.733 1.00 61.42 C ATOM 704 CG GLN A 46 7.438 30.426 -33.175 1.00 31.44 C ATOM 705 CD GLN A 46 6.446 30.795 -32.089 1.00 61.32 C ATOM 706 OE1 GLN A 46 5.842 31.867 -32.123 1.00 1.33 O ATOM 707 NE2 GLN A 46 6.272 29.906 -31.118 1.00 65.32 N ATOM 0 H GLN A 46 10.256 28.797 -34.343 1.00 34.40 H new ATOM 0 HA GLN A 46 7.813 27.785 -35.373 1.00 3.21 H new ATOM 0 HB2 GLN A 46 6.200 28.985 -34.159 1.00 61.42 H new ATOM 0 HB3 GLN A 46 7.235 28.312 -32.915 1.00 61.42 H new ATOM 0 HG2 GLN A 46 8.450 30.486 -32.774 1.00 31.44 H new ATOM 0 HG3 GLN A 46 7.372 31.153 -33.984 1.00 31.44 H new ATOM 0 HE21 GLN A 46 6.794 29.030 -31.129 1.00 65.32 H new ATOM 0 HE22 GLN A 46 5.617 30.100 -30.361 1.00 65.32 H new ATOM 716 N ALA A 47 7.653 29.872 -36.800 1.00 74.31 N ATOM 717 CA ALA A 47 7.786 30.938 -37.785 1.00 72.22 C ATOM 718 C ALA A 47 6.721 30.819 -38.870 1.00 13.20 C ATOM 719 O ALA A 47 5.737 31.560 -38.871 1.00 62.40 O ATOM 720 CB ALA A 47 9.176 30.915 -38.403 1.00 60.20 C ATOM 0 H ALA A 47 6.892 29.218 -36.986 1.00 74.31 H new ATOM 0 HA ALA A 47 7.643 31.890 -37.275 1.00 72.22 H new ATOM 0 HB1 ALA A 47 9.261 31.716 -39.137 1.00 60.20 H new ATOM 0 HB2 ALA A 47 9.924 31.057 -37.623 1.00 60.20 H new ATOM 0 HB3 ALA A 47 9.340 29.955 -38.893 1.00 60.20 H new ATOM 726 N ARG A 48 6.924 29.884 -39.792 1.00 74.02 N ATOM 727 CA ARG A 48 5.981 29.670 -40.884 1.00 1.22 C ATOM 728 C ARG A 48 5.449 28.240 -40.870 1.00 51.24 C ATOM 729 O ARG A 48 6.163 27.304 -40.511 1.00 21.23 O ATOM 730 CB ARG A 48 6.650 29.964 -42.228 1.00 14.40 C ATOM 731 CG ARG A 48 7.237 31.363 -42.323 1.00 53.10 C ATOM 732 CD ARG A 48 6.474 32.221 -43.320 1.00 53.11 C ATOM 733 NE ARG A 48 7.277 33.338 -43.809 1.00 4.34 N ATOM 734 CZ ARG A 48 7.003 34.010 -44.921 1.00 70.25 C ATOM 735 NH1 ARG A 48 5.950 33.679 -45.657 1.00 25.12 N ATOM 736 NH2 ARG A 48 7.782 35.015 -45.300 1.00 71.15 N ATOM 0 H ARG A 48 7.733 29.262 -39.805 1.00 74.02 H new ATOM 0 HA ARG A 48 5.142 30.353 -40.746 1.00 1.22 H new ATOM 0 HB2 ARG A 48 7.442 29.235 -42.397 1.00 14.40 H new ATOM 0 HB3 ARG A 48 5.919 29.831 -43.025 1.00 14.40 H new ATOM 0 HG2 ARG A 48 7.213 31.836 -41.341 1.00 53.10 H new ATOM 0 HG3 ARG A 48 8.283 31.300 -42.621 1.00 53.10 H new ATOM 0 HD2 ARG A 48 6.160 31.605 -44.162 1.00 53.11 H new ATOM 0 HD3 ARG A 48 5.568 32.604 -42.850 1.00 53.11 H new ATOM 0 HE ARG A 48 8.094 33.618 -43.266 1.00 4.34 H new ATOM 0 HH11 ARG A 48 5.349 32.907 -45.369 1.00 25.12 H new ATOM 0 HH12 ARG A 48 5.741 34.197 -46.511 1.00 25.12 H new ATOM 0 HH21 ARG A 48 8.593 35.272 -44.737 1.00 71.15 H new ATOM 0 HH22 ARG A 48 7.570 35.530 -46.154 1.00 71.15 H new ATOM 750 N CYS A 49 4.190 28.079 -41.264 1.00 41.22 N ATOM 751 CA CYS A 49 3.561 26.765 -41.297 1.00 33.40 C ATOM 752 C CYS A 49 2.946 26.490 -42.666 1.00 72.13 C ATOM 753 O CYS A 49 3.027 27.320 -43.572 1.00 33.30 O ATOM 754 CB CYS A 49 2.485 26.664 -40.213 1.00 64.33 C ATOM 755 SG CYS A 49 2.462 25.068 -39.335 1.00 62.32 S ATOM 0 H CYS A 49 3.585 28.843 -41.565 1.00 41.22 H new ATOM 0 HA CYS A 49 4.331 26.017 -41.107 1.00 33.40 H new ATOM 0 HB2 CYS A 49 2.639 27.463 -39.488 1.00 64.33 H new ATOM 0 HB3 CYS A 49 1.509 26.830 -40.668 1.00 64.33 H new ATOM 760 N TRP A 50 2.332 25.321 -42.809 1.00 12.02 N ATOM 761 CA TRP A 50 1.703 24.937 -44.067 1.00 72.24 C ATOM 762 C TRP A 50 0.205 25.220 -44.036 1.00 71.11 C ATOM 763 O TRP A 50 -0.517 24.707 -43.180 1.00 65.03 O ATOM 764 CB TRP A 50 1.948 23.454 -44.352 1.00 42.22 C ATOM 765 CG TRP A 50 2.166 23.157 -45.805 1.00 25.52 C ATOM 766 CD1 TRP A 50 1.287 23.372 -46.827 1.00 14.22 C ATOM 767 CD2 TRP A 50 3.340 22.587 -46.396 1.00 54.31 C ATOM 768 NE1 TRP A 50 1.842 22.971 -48.018 1.00 2.21 N ATOM 769 CE2 TRP A 50 3.101 22.487 -47.781 1.00 23.22 C ATOM 770 CE3 TRP A 50 4.569 22.155 -45.891 1.00 74.42 C ATOM 771 CZ2 TRP A 50 4.047 21.971 -48.663 1.00 32.40 C ATOM 772 CZ3 TRP A 50 5.506 21.642 -46.768 1.00 12.21 C ATOM 773 CH2 TRP A 50 5.241 21.554 -48.141 1.00 44.32 C ATOM 0 H TRP A 50 2.256 24.623 -42.069 1.00 12.02 H new ATOM 0 HA TRP A 50 2.150 25.532 -44.864 1.00 72.24 H new ATOM 0 HB2 TRP A 50 2.818 23.121 -43.786 1.00 42.22 H new ATOM 0 HB3 TRP A 50 1.095 22.877 -43.994 1.00 42.22 H new ATOM 0 HD1 TRP A 50 0.300 23.795 -46.716 1.00 14.22 H new ATOM 0 HE1 TRP A 50 1.390 23.025 -48.931 1.00 2.21 H new ATOM 0 HE3 TRP A 50 4.783 22.221 -44.834 1.00 74.42 H new ATOM 0 HZ2 TRP A 50 3.845 21.902 -49.722 1.00 32.40 H new ATOM 0 HZ3 TRP A 50 6.459 21.303 -46.388 1.00 12.21 H new ATOM 0 HH2 TRP A 50 5.994 21.149 -48.800 1.00 44.32 H new ATOM 784 N LYS A 51 -0.258 26.039 -44.974 1.00 43.22 N ATOM 785 CA LYS A 51 -1.671 26.390 -45.056 1.00 23.15 C ATOM 786 C LYS A 51 -2.463 25.294 -45.761 1.00 55.31 C ATOM 787 O LYS A 51 -2.571 25.286 -46.987 1.00 31.22 O ATOM 788 CB LYS A 51 -1.846 27.718 -45.795 1.00 40.04 C ATOM 789 CG LYS A 51 -1.073 28.868 -45.173 1.00 22.31 C ATOM 790 CD LYS A 51 -1.143 30.118 -46.034 1.00 35.14 C ATOM 791 CE LYS A 51 0.118 30.957 -45.902 1.00 1.31 C ATOM 792 NZ LYS A 51 -0.124 32.205 -45.126 1.00 32.34 N ATOM 0 H LYS A 51 0.326 26.473 -45.689 1.00 43.22 H new ATOM 0 HA LYS A 51 -2.054 26.494 -44.041 1.00 23.15 H new ATOM 0 HB2 LYS A 51 -1.525 27.593 -46.829 1.00 40.04 H new ATOM 0 HB3 LYS A 51 -2.905 27.974 -45.818 1.00 40.04 H new ATOM 0 HG2 LYS A 51 -1.475 29.084 -44.183 1.00 22.31 H new ATOM 0 HG3 LYS A 51 -0.032 28.576 -45.038 1.00 22.31 H new ATOM 0 HD2 LYS A 51 -1.285 29.835 -47.077 1.00 35.14 H new ATOM 0 HD3 LYS A 51 -2.009 30.713 -45.744 1.00 35.14 H new ATOM 0 HE2 LYS A 51 0.895 30.370 -45.412 1.00 1.31 H new ATOM 0 HE3 LYS A 51 0.489 31.213 -46.894 1.00 1.31 H new ATOM 0 HZ1 LYS A 51 0.760 32.749 -45.059 1.00 32.34 H new ATOM 0 HZ2 LYS A 51 -0.847 32.778 -45.606 1.00 32.34 H new ATOM 0 HZ3 LYS A 51 -0.454 31.961 -44.170 1.00 32.34 H new ATOM 806 N GLU A 52 -3.017 24.373 -44.979 1.00 12.24 N ATOM 807 CA GLU A 52 -3.801 23.274 -45.530 1.00 44.02 C ATOM 808 C GLU A 52 -5.044 23.797 -46.243 1.00 75.42 C ATOM 809 O GLU A 52 -5.685 23.076 -47.009 1.00 24.52 O ATOM 810 CB GLU A 52 -4.206 22.301 -44.421 1.00 71.34 C ATOM 811 CG GLU A 52 -3.071 21.951 -43.474 1.00 31.43 C ATOM 812 CD GLU A 52 -3.288 22.498 -42.076 1.00 42.45 C ATOM 813 OE1 GLU A 52 -4.146 21.951 -41.352 1.00 43.40 O ATOM 814 OE2 GLU A 52 -2.600 23.473 -41.708 1.00 15.35 O ATOM 0 H GLU A 52 -2.937 24.366 -43.962 1.00 12.24 H new ATOM 0 HA GLU A 52 -3.182 22.748 -46.256 1.00 44.02 H new ATOM 0 HB2 GLU A 52 -5.025 22.737 -43.848 1.00 71.34 H new ATOM 0 HB3 GLU A 52 -4.586 21.385 -44.874 1.00 71.34 H new ATOM 0 HG2 GLU A 52 -2.966 20.867 -43.424 1.00 31.43 H new ATOM 0 HG3 GLU A 52 -2.136 22.344 -43.873 1.00 31.43 H new ATOM 821 N LYS A 53 -5.382 25.056 -45.986 1.00 24.23 N ATOM 822 CA LYS A 53 -6.548 25.677 -46.602 1.00 3.41 C ATOM 823 C LYS A 53 -6.277 26.011 -48.065 1.00 43.34 C ATOM 824 O LYS A 53 -7.183 25.974 -48.897 1.00 65.13 O ATOM 825 CB LYS A 53 -6.936 26.948 -45.841 1.00 63.55 C ATOM 826 CG LYS A 53 -5.837 27.995 -45.807 1.00 3.42 C ATOM 827 CD LYS A 53 -6.292 29.258 -45.095 1.00 14.03 C ATOM 828 CE LYS A 53 -6.022 30.499 -45.932 1.00 74.44 C ATOM 829 NZ LYS A 53 -7.260 31.005 -46.588 1.00 42.21 N ATOM 0 H LYS A 53 -4.864 25.667 -45.354 1.00 24.23 H new ATOM 0 HA LYS A 53 -7.374 24.967 -46.557 1.00 3.41 H new ATOM 0 HB2 LYS A 53 -7.824 27.380 -46.302 1.00 63.55 H new ATOM 0 HB3 LYS A 53 -7.205 26.682 -44.819 1.00 63.55 H new ATOM 0 HG2 LYS A 53 -4.961 27.588 -45.303 1.00 3.42 H new ATOM 0 HG3 LYS A 53 -5.534 28.239 -46.825 1.00 3.42 H new ATOM 0 HD2 LYS A 53 -7.358 29.190 -44.877 1.00 14.03 H new ATOM 0 HD3 LYS A 53 -5.776 29.344 -44.139 1.00 14.03 H new ATOM 0 HE2 LYS A 53 -5.601 31.280 -45.299 1.00 74.44 H new ATOM 0 HE3 LYS A 53 -5.276 30.269 -46.693 1.00 74.44 H new ATOM 0 HZ1 LYS A 53 -7.035 31.851 -47.149 1.00 42.21 H new ATOM 0 HZ2 LYS A 53 -7.648 30.269 -47.212 1.00 42.21 H new ATOM 0 HZ3 LYS A 53 -7.963 31.249 -45.861 1.00 42.21 H new ATOM 843 N GLU A 54 -5.024 26.336 -48.372 1.00 34.23 N ATOM 844 CA GLU A 54 -4.636 26.675 -49.736 1.00 2.25 C ATOM 845 C GLU A 54 -3.900 25.513 -50.397 1.00 4.45 C ATOM 846 O GLU A 54 -4.120 25.211 -51.570 1.00 4.43 O ATOM 847 CB GLU A 54 -3.751 27.924 -49.742 1.00 31.43 C ATOM 848 CG GLU A 54 -4.505 29.206 -49.431 1.00 32.41 C ATOM 849 CD GLU A 54 -4.313 30.268 -50.495 1.00 43.34 C ATOM 850 OE1 GLU A 54 -4.703 30.022 -51.656 1.00 15.22 O ATOM 851 OE2 GLU A 54 -3.772 31.345 -50.169 1.00 5.04 O ATOM 0 H GLU A 54 -4.262 26.371 -47.695 1.00 34.23 H new ATOM 0 HA GLU A 54 -5.543 26.878 -50.305 1.00 2.25 H new ATOM 0 HB2 GLU A 54 -2.952 27.796 -49.012 1.00 31.43 H new ATOM 0 HB3 GLU A 54 -3.278 28.019 -50.719 1.00 31.43 H new ATOM 0 HG2 GLU A 54 -5.567 28.983 -49.333 1.00 32.41 H new ATOM 0 HG3 GLU A 54 -4.171 29.596 -48.470 1.00 32.41 H new ATOM 858 N PHE A 55 -3.024 24.866 -49.635 1.00 60.31 N ATOM 859 CA PHE A 55 -2.253 23.738 -50.146 1.00 54.12 C ATOM 860 C PHE A 55 -2.728 22.428 -49.523 1.00 42.34 C ATOM 861 O PHE A 55 -2.552 22.179 -48.331 1.00 4.13 O ATOM 862 CB PHE A 55 -0.764 23.941 -49.863 1.00 24.35 C ATOM 863 CG PHE A 55 -0.293 25.346 -50.104 1.00 51.50 C ATOM 864 CD1 PHE A 55 -0.158 25.834 -51.394 1.00 73.00 C ATOM 865 CD2 PHE A 55 0.014 26.181 -49.041 1.00 73.41 C ATOM 866 CE1 PHE A 55 0.275 27.127 -51.619 1.00 22.12 C ATOM 867 CE2 PHE A 55 0.447 27.475 -49.260 1.00 23.22 C ATOM 868 CZ PHE A 55 0.577 27.949 -50.551 1.00 21.35 C ATOM 0 H PHE A 55 -2.830 25.103 -48.662 1.00 60.31 H new ATOM 0 HA PHE A 55 -2.406 23.683 -51.224 1.00 54.12 H new ATOM 0 HB2 PHE A 55 -0.559 23.671 -48.827 1.00 24.35 H new ATOM 0 HB3 PHE A 55 -0.187 23.261 -50.490 1.00 24.35 H new ATOM 0 HD1 PHE A 55 -0.394 25.196 -52.233 1.00 73.00 H new ATOM 0 HD2 PHE A 55 -0.086 25.816 -48.030 1.00 73.41 H new ATOM 0 HE1 PHE A 55 0.377 27.494 -52.629 1.00 22.12 H new ATOM 0 HE2 PHE A 55 0.683 28.115 -48.423 1.00 23.22 H new ATOM 0 HZ PHE A 55 0.914 28.960 -50.725 1.00 21.35 H new ATOM 878 N PRO A 56 -3.345 21.571 -50.349 1.00 72.53 N ATOM 879 CA PRO A 56 -3.858 20.272 -49.903 1.00 30.13 C ATOM 880 C PRO A 56 -2.740 19.293 -49.563 1.00 64.41 C ATOM 881 O PRO A 56 -2.961 18.298 -48.873 1.00 42.51 O ATOM 882 CB PRO A 56 -4.658 19.773 -51.109 1.00 20.24 C ATOM 883 CG PRO A 56 -4.044 20.458 -52.280 1.00 61.33 C ATOM 884 CD PRO A 56 -3.590 21.802 -51.783 1.00 4.11 C ATOM 0 HA PRO A 56 -4.447 20.358 -48.990 1.00 30.13 H new ATOM 0 HB2 PRO A 56 -4.594 18.689 -51.206 1.00 20.24 H new ATOM 0 HB3 PRO A 56 -5.715 20.022 -51.014 1.00 20.24 H new ATOM 0 HG2 PRO A 56 -3.205 19.883 -52.672 1.00 61.33 H new ATOM 0 HG3 PRO A 56 -4.764 20.565 -53.091 1.00 61.33 H new ATOM 0 HD2 PRO A 56 -2.688 22.136 -52.296 1.00 4.11 H new ATOM 0 HD3 PRO A 56 -4.350 22.567 -51.943 1.00 4.11 H new ATOM 892 N ASN A 57 -1.538 19.581 -50.052 1.00 41.03 N ATOM 893 CA ASN A 57 -0.384 18.725 -49.800 1.00 75.12 C ATOM 894 C ASN A 57 -0.180 18.515 -48.303 1.00 22.01 C ATOM 895 O ASN A 57 0.070 17.398 -47.851 1.00 3.10 O ATOM 896 CB ASN A 57 0.875 19.336 -50.418 1.00 20.12 C ATOM 897 CG ASN A 57 1.812 18.284 -50.979 1.00 4.12 C ATOM 898 OD1 ASN A 57 2.331 18.426 -52.086 1.00 42.32 O ATOM 899 ND2 ASN A 57 2.034 17.221 -50.215 1.00 35.23 N ATOM 0 H ASN A 57 -1.338 20.401 -50.625 1.00 41.03 H new ATOM 0 HA ASN A 57 -0.573 17.756 -50.262 1.00 75.12 H new ATOM 0 HB2 ASN A 57 0.589 20.025 -51.213 1.00 20.12 H new ATOM 0 HB3 ASN A 57 1.400 19.921 -49.663 1.00 20.12 H new ATOM 0 HD21 ASN A 57 2.656 16.481 -50.539 1.00 35.23 H new ATOM 0 HD22 ASN A 57 1.582 17.145 -49.304 1.00 35.23 H new ATOM 906 N ALA A 58 -0.288 19.597 -47.539 1.00 14.00 N ATOM 907 CA ALA A 58 -0.118 19.531 -46.093 1.00 11.32 C ATOM 908 C ALA A 58 -1.107 18.554 -45.467 1.00 72.34 C ATOM 909 O ALA A 58 -0.749 17.767 -44.591 1.00 63.30 O ATOM 910 CB ALA A 58 -0.280 20.914 -45.479 1.00 40.10 C ATOM 0 H ALA A 58 -0.492 20.530 -47.898 1.00 14.00 H new ATOM 0 HA ALA A 58 0.889 19.169 -45.887 1.00 11.32 H new ATOM 0 HB1 ALA A 58 -0.151 20.850 -44.399 1.00 40.10 H new ATOM 0 HB2 ALA A 58 0.470 21.587 -45.895 1.00 40.10 H new ATOM 0 HB3 ALA A 58 -1.276 21.297 -45.703 1.00 40.10 H new ATOM 916 N LYS A 59 -2.354 18.609 -45.922 1.00 73.24 N ATOM 917 CA LYS A 59 -3.396 17.728 -45.408 1.00 55.14 C ATOM 918 C LYS A 59 -3.075 16.269 -45.713 1.00 64.42 C ATOM 919 O LYS A 59 -3.207 15.402 -44.850 1.00 72.42 O ATOM 920 CB LYS A 59 -4.752 18.100 -46.014 1.00 63.34 C ATOM 921 CG LYS A 59 -5.932 17.463 -45.301 1.00 70.15 C ATOM 922 CD LYS A 59 -6.950 16.916 -46.288 1.00 30.52 C ATOM 923 CE LYS A 59 -6.733 15.433 -46.548 1.00 20.34 C ATOM 924 NZ LYS A 59 -7.580 14.936 -47.667 1.00 71.11 N ATOM 0 H LYS A 59 -2.668 19.255 -46.646 1.00 73.24 H new ATOM 0 HA LYS A 59 -3.441 17.853 -44.326 1.00 55.14 H new ATOM 0 HB2 LYS A 59 -4.866 19.184 -45.991 1.00 63.34 H new ATOM 0 HB3 LYS A 59 -4.767 17.801 -47.062 1.00 63.34 H new ATOM 0 HG2 LYS A 59 -5.578 16.657 -44.658 1.00 70.15 H new ATOM 0 HG3 LYS A 59 -6.409 18.200 -44.655 1.00 70.15 H new ATOM 0 HD2 LYS A 59 -7.956 17.075 -45.900 1.00 30.52 H new ATOM 0 HD3 LYS A 59 -6.880 17.465 -47.227 1.00 30.52 H new ATOM 0 HE2 LYS A 59 -5.683 15.255 -46.781 1.00 20.34 H new ATOM 0 HE3 LYS A 59 -6.959 14.869 -45.643 1.00 20.34 H new ATOM 0 HZ1 LYS A 59 -7.403 13.922 -47.813 1.00 71.11 H new ATOM 0 HZ2 LYS A 59 -8.583 15.082 -47.435 1.00 71.11 H new ATOM 0 HZ3 LYS A 59 -7.347 15.456 -48.537 1.00 71.11 H new ATOM 938 N GLU A 60 -2.650 16.006 -46.945 1.00 61.42 N ATOM 939 CA GLU A 60 -2.309 14.651 -47.362 1.00 24.41 C ATOM 940 C GLU A 60 -1.177 14.087 -46.507 1.00 11.20 C ATOM 941 O GLU A 60 -1.211 12.926 -46.098 1.00 73.45 O ATOM 942 CB GLU A 60 -1.905 14.633 -48.838 1.00 3.54 C ATOM 943 CG GLU A 60 -3.086 14.574 -49.791 1.00 51.54 C ATOM 944 CD GLU A 60 -2.783 13.780 -51.047 1.00 31.11 C ATOM 945 OE1 GLU A 60 -2.688 12.538 -50.954 1.00 1.14 O ATOM 946 OE2 GLU A 60 -2.641 14.399 -52.122 1.00 11.12 O ATOM 0 H GLU A 60 -2.534 16.713 -47.671 1.00 61.42 H new ATOM 0 HA GLU A 60 -3.191 14.025 -47.227 1.00 24.41 H new ATOM 0 HB2 GLU A 60 -1.317 15.525 -49.056 1.00 3.54 H new ATOM 0 HB3 GLU A 60 -1.260 13.773 -49.019 1.00 3.54 H new ATOM 0 HG2 GLU A 60 -3.939 14.127 -49.280 1.00 51.54 H new ATOM 0 HG3 GLU A 60 -3.376 15.588 -50.068 1.00 51.54 H new ATOM 953 N LEU A 61 -0.175 14.918 -46.241 1.00 31.33 N ATOM 954 CA LEU A 61 0.968 14.504 -45.435 1.00 23.32 C ATOM 955 C LEU A 61 0.560 14.285 -43.982 1.00 14.35 C ATOM 956 O LEU A 61 1.067 13.386 -43.311 1.00 64.10 O ATOM 957 CB LEU A 61 2.079 15.553 -45.512 1.00 55.11 C ATOM 958 CG LEU A 61 2.524 15.956 -46.918 1.00 42.31 C ATOM 959 CD1 LEU A 61 2.901 17.429 -46.957 1.00 13.32 C ATOM 960 CD2 LEU A 61 3.691 15.093 -47.376 1.00 1.53 C ATOM 0 H LEU A 61 -0.131 15.882 -46.572 1.00 31.33 H new ATOM 0 HA LEU A 61 1.339 13.560 -45.835 1.00 23.32 H new ATOM 0 HB2 LEU A 61 1.743 16.448 -44.988 1.00 55.11 H new ATOM 0 HB3 LEU A 61 2.947 15.174 -44.972 1.00 55.11 H new ATOM 0 HG LEU A 61 1.690 15.797 -47.602 1.00 42.31 H new ATOM 0 HD11 LEU A 61 3.215 17.698 -47.966 1.00 13.32 H new ATOM 0 HD12 LEU A 61 2.039 18.033 -46.672 1.00 13.32 H new ATOM 0 HD13 LEU A 61 3.719 17.614 -46.261 1.00 13.32 H new ATOM 0 HD21 LEU A 61 3.994 15.394 -48.379 1.00 1.53 H new ATOM 0 HD22 LEU A 61 4.529 15.220 -46.690 1.00 1.53 H new ATOM 0 HD23 LEU A 61 3.387 14.046 -47.388 1.00 1.53 H new ATOM 972 N CYS A 62 -0.363 15.112 -43.501 1.00 4.40 N ATOM 973 CA CYS A 62 -0.842 15.010 -42.128 1.00 21.30 C ATOM 974 C CYS A 62 -1.609 13.708 -41.916 1.00 22.34 C ATOM 975 O CYS A 62 -1.467 13.053 -40.883 1.00 35.42 O ATOM 976 CB CYS A 62 -1.737 16.203 -41.787 1.00 62.04 C ATOM 977 SG CYS A 62 -0.834 17.653 -41.154 1.00 62.20 S ATOM 0 H CYS A 62 -0.794 15.861 -44.043 1.00 4.40 H new ATOM 0 HA CYS A 62 0.024 15.014 -41.466 1.00 21.30 H new ATOM 0 HB2 CYS A 62 -2.291 16.495 -42.679 1.00 62.04 H new ATOM 0 HB3 CYS A 62 -2.471 15.892 -41.043 1.00 62.04 H new ATOM 0 HG CYS A 62 0.144 17.258 -40.394 1.00 62.20 H new ATOM 982 N PHE A 63 -2.421 13.339 -42.900 1.00 71.55 N ATOM 983 CA PHE A 63 -3.211 12.115 -42.822 1.00 13.41 C ATOM 984 C PHE A 63 -2.329 10.885 -43.010 1.00 60.22 C ATOM 985 O PHE A 63 -2.508 9.870 -42.337 1.00 55.41 O ATOM 986 CB PHE A 63 -4.318 12.130 -43.878 1.00 34.40 C ATOM 987 CG PHE A 63 -5.692 11.915 -43.309 1.00 40.54 C ATOM 988 CD1 PHE A 63 -6.386 12.964 -42.727 1.00 31.42 C ATOM 989 CD2 PHE A 63 -6.289 10.666 -43.358 1.00 54.30 C ATOM 990 CE1 PHE A 63 -7.650 12.769 -42.202 1.00 62.01 C ATOM 991 CE2 PHE A 63 -7.553 10.466 -42.835 1.00 72.34 C ATOM 992 CZ PHE A 63 -8.235 11.519 -42.258 1.00 24.24 C ATOM 0 H PHE A 63 -2.550 13.870 -43.761 1.00 71.55 H new ATOM 0 HA PHE A 63 -3.664 12.067 -41.832 1.00 13.41 H new ATOM 0 HB2 PHE A 63 -4.296 13.085 -44.402 1.00 34.40 H new ATOM 0 HB3 PHE A 63 -4.114 11.356 -44.618 1.00 34.40 H new ATOM 0 HD1 PHE A 63 -5.935 13.944 -42.683 1.00 31.42 H new ATOM 0 HD2 PHE A 63 -5.761 9.839 -43.810 1.00 54.30 H new ATOM 0 HE1 PHE A 63 -8.180 13.594 -41.748 1.00 62.01 H new ATOM 0 HE2 PHE A 63 -8.007 9.487 -42.878 1.00 72.34 H new ATOM 0 HZ PHE A 63 -9.224 11.366 -41.851 1.00 24.24 H new ATOM 1002 N ALA A 64 -1.376 10.983 -43.931 1.00 63.10 N ATOM 1003 CA ALA A 64 -0.464 9.880 -44.208 1.00 34.53 C ATOM 1004 C ALA A 64 0.595 9.756 -43.118 1.00 31.13 C ATOM 1005 O ALA A 64 1.196 8.697 -42.941 1.00 12.25 O ATOM 1006 CB ALA A 64 0.193 10.066 -45.567 1.00 4.41 C ATOM 0 H ALA A 64 -1.215 11.815 -44.498 1.00 63.10 H new ATOM 0 HA ALA A 64 -1.044 8.957 -44.221 1.00 34.53 H new ATOM 0 HB1 ALA A 64 0.871 9.235 -45.760 1.00 4.41 H new ATOM 0 HB2 ALA A 64 -0.574 10.096 -46.341 1.00 4.41 H new ATOM 0 HB3 ALA A 64 0.753 11.001 -45.575 1.00 4.41 H new ATOM 1012 N ASN A 65 0.819 10.846 -42.390 1.00 71.45 N ATOM 1013 CA ASN A 65 1.807 10.859 -41.318 1.00 63.12 C ATOM 1014 C ASN A 65 1.596 9.683 -40.369 1.00 64.03 C ATOM 1015 O ASN A 65 0.683 9.693 -39.544 1.00 14.10 O ATOM 1016 CB ASN A 65 1.731 12.175 -40.542 1.00 14.20 C ATOM 1017 CG ASN A 65 2.317 12.059 -39.148 1.00 53.41 C ATOM 1018 OD1 ASN A 65 3.534 11.985 -38.979 1.00 12.24 O ATOM 1019 ND2 ASN A 65 1.450 12.043 -38.142 1.00 5.23 N ATOM 0 H ASN A 65 0.330 11.731 -42.523 1.00 71.45 H new ATOM 0 HA ASN A 65 2.796 10.767 -41.768 1.00 63.12 H new ATOM 0 HB2 ASN A 65 2.263 12.950 -41.094 1.00 14.20 H new ATOM 0 HB3 ASN A 65 0.691 12.492 -40.471 1.00 14.20 H new ATOM 0 HD21 ASN A 65 1.785 11.967 -37.181 1.00 5.23 H new ATOM 0 HD22 ASN A 65 0.449 12.107 -38.330 1.00 5.23 H new ATOM 1026 N CYS A 66 2.448 8.671 -40.492 1.00 62.41 N ATOM 1027 CA CYS A 66 2.357 7.487 -39.646 1.00 73.43 C ATOM 1028 C CYS A 66 3.743 6.922 -39.349 1.00 11.11 C ATOM 1029 O CYS A 66 4.719 7.209 -40.042 1.00 61.22 O ATOM 1030 CB CYS A 66 1.493 6.419 -40.320 1.00 32.41 C ATOM 1031 SG CYS A 66 -0.196 6.295 -39.648 1.00 2.45 S ATOM 0 H CYS A 66 3.210 8.647 -41.170 1.00 62.41 H new ATOM 0 HA CYS A 66 1.894 7.779 -38.704 1.00 73.43 H new ATOM 0 HB2 CYS A 66 1.433 6.635 -41.387 1.00 32.41 H new ATOM 0 HB3 CYS A 66 1.985 5.452 -40.218 1.00 32.41 H new ATOM 1036 N PRO A 67 3.833 6.100 -38.293 1.00 73.42 N ATOM 1037 CA PRO A 67 5.094 5.477 -37.880 1.00 33.20 C ATOM 1038 C PRO A 67 5.569 4.418 -38.869 1.00 51.12 C ATOM 1039 O PRO A 67 4.836 3.996 -39.764 1.00 13.50 O ATOM 1040 CB PRO A 67 4.748 4.834 -36.534 1.00 52.43 C ATOM 1041 CG PRO A 67 3.279 4.594 -36.596 1.00 31.40 C ATOM 1042 CD PRO A 67 2.710 5.714 -37.422 1.00 30.10 C ATOM 0 HA PRO A 67 5.907 6.201 -37.826 1.00 33.20 H new ATOM 0 HB2 PRO A 67 5.296 3.903 -36.388 1.00 52.43 H new ATOM 0 HB3 PRO A 67 5.007 5.490 -35.703 1.00 52.43 H new ATOM 0 HG2 PRO A 67 3.061 3.626 -37.048 1.00 31.40 H new ATOM 0 HG3 PRO A 67 2.843 4.585 -35.597 1.00 31.40 H new ATOM 0 HD2 PRO A 67 1.846 5.388 -38.001 1.00 30.10 H new ATOM 0 HD3 PRO A 67 2.380 6.545 -36.799 1.00 30.10 H new ATOM 1050 N PRO A 68 6.825 3.976 -38.707 1.00 11.43 N ATOM 1051 CA PRO A 68 7.425 2.960 -39.576 1.00 4.21 C ATOM 1052 C PRO A 68 6.809 1.581 -39.367 1.00 1.10 C ATOM 1053 O PRO A 68 5.877 1.419 -38.579 1.00 13.45 O ATOM 1054 CB PRO A 68 8.897 2.958 -39.155 1.00 30.34 C ATOM 1055 CG PRO A 68 8.889 3.451 -37.749 1.00 4.10 C ATOM 1056 CD PRO A 68 7.755 4.435 -37.661 1.00 64.34 C ATOM 0 HA PRO A 68 7.270 3.183 -40.632 1.00 4.21 H new ATOM 0 HB2 PRO A 68 9.327 1.958 -39.222 1.00 30.34 H new ATOM 0 HB3 PRO A 68 9.494 3.605 -39.798 1.00 30.34 H new ATOM 0 HG2 PRO A 68 8.747 2.628 -37.048 1.00 4.10 H new ATOM 0 HG3 PRO A 68 9.837 3.925 -37.496 1.00 4.10 H new ATOM 0 HD2 PRO A 68 7.289 4.424 -36.676 1.00 64.34 H new ATOM 0 HD3 PRO A 68 8.093 5.455 -37.843 1.00 64.34 H new ATOM 1064 N LEU A 69 7.335 0.589 -40.077 1.00 45.40 N ATOM 1065 CA LEU A 69 6.837 -0.777 -39.969 1.00 22.42 C ATOM 1066 C LEU A 69 7.983 -1.758 -39.739 1.00 14.05 C ATOM 1067 O LEU A 69 7.895 -2.928 -40.110 1.00 55.43 O ATOM 1068 CB LEU A 69 6.068 -1.162 -41.234 1.00 33.33 C ATOM 1069 CG LEU A 69 5.115 -0.102 -41.789 1.00 24.44 C ATOM 1070 CD1 LEU A 69 5.823 0.765 -42.818 1.00 23.20 C ATOM 1071 CD2 LEU A 69 3.884 -0.758 -42.397 1.00 1.22 C ATOM 0 H LEU A 69 8.107 0.706 -40.734 1.00 45.40 H new ATOM 0 HA LEU A 69 6.164 -0.825 -39.113 1.00 22.42 H new ATOM 0 HB2 LEU A 69 6.790 -1.416 -42.011 1.00 33.33 H new ATOM 0 HB3 LEU A 69 5.494 -2.065 -41.025 1.00 33.33 H new ATOM 0 HG LEU A 69 4.793 0.536 -40.966 1.00 24.44 H new ATOM 0 HD11 LEU A 69 5.130 1.513 -43.202 1.00 23.20 H new ATOM 0 HD12 LEU A 69 6.673 1.263 -42.351 1.00 23.20 H new ATOM 0 HD13 LEU A 69 6.175 0.141 -43.639 1.00 23.20 H new ATOM 0 HD21 LEU A 69 3.217 0.011 -42.787 1.00 1.22 H new ATOM 0 HD22 LEU A 69 4.188 -1.420 -43.208 1.00 1.22 H new ATOM 0 HD23 LEU A 69 3.364 -1.335 -41.632 1.00 1.22 H new ATOM 1083 N GLU A 70 9.055 -1.273 -39.121 1.00 43.43 N ATOM 1084 CA GLU A 70 10.217 -2.108 -38.840 1.00 43.44 C ATOM 1085 C GLU A 70 10.085 -2.784 -37.479 1.00 74.41 C ATOM 1086 O GLU A 70 10.269 -2.151 -36.440 1.00 73.41 O ATOM 1087 CB GLU A 70 11.497 -1.270 -38.883 1.00 62.23 C ATOM 1088 CG GLU A 70 12.401 -1.600 -40.059 1.00 50.35 C ATOM 1089 CD GLU A 70 13.720 -0.853 -40.009 1.00 55.42 C ATOM 1090 OE1 GLU A 70 14.519 -1.122 -39.088 1.00 73.20 O ATOM 1091 OE2 GLU A 70 13.952 0.001 -40.890 1.00 43.30 O ATOM 0 H GLU A 70 9.143 -0.307 -38.806 1.00 43.43 H new ATOM 0 HA GLU A 70 10.271 -2.881 -39.607 1.00 43.44 H new ATOM 0 HB2 GLU A 70 11.229 -0.214 -38.927 1.00 62.23 H new ATOM 0 HB3 GLU A 70 12.051 -1.420 -37.956 1.00 62.23 H new ATOM 0 HG2 GLU A 70 12.595 -2.672 -40.073 1.00 50.35 H new ATOM 0 HG3 GLU A 70 11.885 -1.357 -40.988 1.00 50.35 H new