USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= -0.0956 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.25) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.864 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc=-0.00172 X(o=-0.0017,f=0) USER MOD Single : A 43 CYS SG : rot -91:sc= 0.294 USER MOD Single : A 49 ASN : amide:sc= 0.678 K(o=0.68,f=-7.5!) USER MOD Single : A 51 ASN : amide:sc= -0.468 X(o=-0.47,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -151:sc= -0.103 USER MOD Single : A 63 GLN : amide:sc= -0.781 K(o=-0.78,f=-1.9!) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.0744 K(o=-0.074,f=-0.63) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.124 -7.299 3.657 1.00 0.00 N ATOM 219 CA TYR A 17 0.900 -6.005 3.022 1.00 0.00 C ATOM 220 C TYR A 17 -0.509 -5.920 2.443 1.00 0.00 C ATOM 221 O TYR A 17 -1.084 -6.927 2.030 1.00 0.00 O ATOM 222 CB TYR A 17 1.933 -5.768 1.920 1.00 0.00 C ATOM 223 CG TYR A 17 3.355 -5.692 2.429 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.982 -6.808 2.967 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.071 -4.503 2.370 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.281 -6.743 3.434 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.371 -4.428 2.833 1.00 0.00 C ATOM 228 CZ TYR A 17 5.971 -5.550 3.365 1.00 0.00 C ATOM 229 OH TYR A 17 7.265 -5.481 3.827 1.00 0.00 O ATOM 0 HA TYR A 17 1.008 -5.232 3.782 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.861 -6.572 1.187 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.692 -4.840 1.401 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.445 -7.743 3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.604 -3.622 1.955 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.753 -7.621 3.850 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.914 -3.496 2.779 1.00 0.00 H new ATOM 0 HH TYR A 17 7.608 -4.571 3.705 1.00 0.00 H new ATOM 239 N GLY A 18 -1.058 -4.710 2.414 1.00 0.00 N ATOM 240 CA GLY A 18 -2.394 -4.514 1.881 1.00 0.00 C ATOM 241 C GLY A 18 -2.391 -4.235 0.392 1.00 0.00 C ATOM 242 O GLY A 18 -1.450 -3.637 -0.131 1.00 0.00 O ATOM 0 H GLY A 18 -0.602 -3.862 2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.994 -5.402 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.871 -3.684 2.402 1.00 0.00 H new ATOM 246 N GLU A 19 -3.442 -4.671 -0.293 1.00 0.00 N ATOM 247 CA GLU A 19 -3.554 -4.467 -1.732 1.00 0.00 C ATOM 248 C GLU A 19 -4.474 -3.290 -2.046 1.00 0.00 C ATOM 249 O GLU A 19 -5.529 -3.132 -1.431 1.00 0.00 O ATOM 250 CB GLU A 19 -4.080 -5.733 -2.411 1.00 0.00 C ATOM 251 CG GLU A 19 -4.054 -5.667 -3.928 1.00 0.00 C ATOM 252 CD GLU A 19 -2.751 -6.177 -4.513 1.00 0.00 C ATOM 253 OE1 GLU A 19 -2.613 -7.409 -4.666 1.00 0.00 O ATOM 254 OE2 GLU A 19 -1.870 -5.346 -4.815 1.00 0.00 O ATOM 0 H GLU A 19 -4.229 -5.168 0.125 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.560 -4.242 -2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.485 -6.585 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.103 -5.913 -2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.881 -6.254 -4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.212 -4.636 -4.246 1.00 0.00 H new ATOM 261 N ALA A 20 -4.066 -2.466 -3.004 1.00 0.00 N ATOM 262 CA ALA A 20 -4.852 -1.305 -3.401 1.00 0.00 C ATOM 263 C ALA A 20 -4.496 -0.856 -4.813 1.00 0.00 C ATOM 264 O ALA A 20 -3.322 -0.784 -5.175 1.00 0.00 O ATOM 265 CB ALA A 20 -4.645 -0.165 -2.414 1.00 0.00 C ATOM 0 H ALA A 20 -3.194 -2.581 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.904 -1.591 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.238 0.696 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.958 -0.483 -1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.591 0.110 -2.392 1.00 0.00 H new ATOM 271 N VAL A 21 -5.517 -0.554 -5.609 1.00 0.00 N ATOM 272 CA VAL A 21 -5.311 -0.111 -6.983 1.00 0.00 C ATOM 273 C VAL A 21 -5.615 1.376 -7.132 1.00 0.00 C ATOM 274 O VAL A 21 -6.506 1.907 -6.471 1.00 0.00 O ATOM 275 CB VAL A 21 -6.191 -0.905 -7.966 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.186 -0.247 -9.338 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.719 -2.348 -8.057 1.00 0.00 C ATOM 0 H VAL A 21 -6.495 -0.608 -5.326 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.262 -0.290 -7.220 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.215 -0.904 -7.592 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.813 -0.822 -10.019 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.575 0.768 -9.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.167 -0.215 -9.723 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.352 -2.895 -8.756 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.687 -2.372 -8.407 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.779 -2.813 -7.073 1.00 0.00 H new ATOM 287 N ALA A 22 -4.867 2.041 -8.006 1.00 0.00 N ATOM 288 CA ALA A 22 -5.057 3.467 -8.245 1.00 0.00 C ATOM 289 C ALA A 22 -6.301 3.720 -9.092 1.00 0.00 C ATOM 290 O ALA A 22 -6.438 3.174 -10.186 1.00 0.00 O ATOM 291 CB ALA A 22 -3.829 4.058 -8.919 1.00 0.00 C ATOM 0 H ALA A 22 -4.124 1.616 -8.560 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.199 3.956 -7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.985 5.123 -9.091 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.959 3.918 -8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.661 3.557 -9.872 1.00 0.00 H new ATOM 297 N GLN A 23 -7.202 4.550 -8.578 1.00 0.00 N ATOM 298 CA GLN A 23 -8.435 4.874 -9.287 1.00 0.00 C ATOM 299 C GLN A 23 -8.318 6.222 -9.992 1.00 0.00 C ATOM 300 O GLN A 23 -8.745 6.373 -11.137 1.00 0.00 O ATOM 301 CB GLN A 23 -9.616 4.893 -8.317 1.00 0.00 C ATOM 302 CG GLN A 23 -10.103 3.507 -7.923 1.00 0.00 C ATOM 303 CD GLN A 23 -10.551 2.686 -9.115 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.681 2.816 -9.585 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.664 1.831 -9.612 1.00 0.00 N ATOM 0 H GLN A 23 -7.102 5.011 -7.673 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.606 4.104 -10.040 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.328 5.437 -7.417 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.440 5.443 -8.772 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.304 2.979 -7.403 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.931 3.603 -7.221 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.738 1.755 -9.192 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.909 1.250 -10.414 1.00 0.00 H new ATOM 314 N TYR A 24 -7.740 7.197 -9.301 1.00 0.00 N ATOM 315 CA TYR A 24 -7.571 8.533 -9.860 1.00 0.00 C ATOM 316 C TYR A 24 -6.122 8.995 -9.739 1.00 0.00 C ATOM 317 O TYR A 24 -5.480 8.805 -8.705 1.00 0.00 O ATOM 318 CB TYR A 24 -8.494 9.526 -9.153 1.00 0.00 C ATOM 319 CG TYR A 24 -9.939 9.082 -9.107 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.383 8.192 -8.136 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.861 9.552 -10.033 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.701 7.783 -8.091 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.182 9.150 -9.994 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.597 8.264 -9.022 1.00 0.00 C ATOM 325 OH TYR A 24 -13.912 7.861 -8.979 1.00 0.00 O ATOM 0 H TYR A 24 -7.380 7.088 -8.353 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.834 8.492 -10.917 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.137 9.679 -8.135 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.434 10.489 -9.660 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.685 7.814 -7.404 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.540 10.244 -10.797 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.028 7.090 -7.330 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.886 9.528 -10.721 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.410 8.293 -9.704 1.00 0.00 H new ATOM 335 N THR A 25 -5.610 9.605 -10.805 1.00 0.00 N ATOM 336 CA THR A 25 -4.237 10.093 -10.820 1.00 0.00 C ATOM 337 C THR A 25 -4.027 11.175 -9.767 1.00 0.00 C ATOM 338 O THR A 25 -4.752 12.170 -9.730 1.00 0.00 O ATOM 339 CB THR A 25 -3.858 10.658 -12.202 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.125 9.686 -13.219 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.389 11.050 -12.242 1.00 0.00 C ATOM 0 H THR A 25 -6.126 9.772 -11.669 1.00 0.00 H new ATOM 0 HA THR A 25 -3.596 9.241 -10.595 1.00 0.00 H new ATOM 0 HB THR A 25 -4.461 11.548 -12.383 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.883 10.054 -14.095 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.145 11.446 -13.228 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.195 11.811 -11.487 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.773 10.174 -12.040 1.00 0.00 H new ATOM 349 N PHE A 26 -3.031 10.976 -8.911 1.00 0.00 N ATOM 350 CA PHE A 26 -2.725 11.935 -7.856 1.00 0.00 C ATOM 351 C PHE A 26 -1.402 12.643 -8.131 1.00 0.00 C ATOM 352 O PHE A 26 -0.535 12.115 -8.827 1.00 0.00 O ATOM 353 CB PHE A 26 -2.668 11.231 -6.499 1.00 0.00 C ATOM 354 CG PHE A 26 -2.332 12.151 -5.359 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.321 12.899 -4.742 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.028 12.266 -4.906 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.015 13.747 -3.695 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.716 13.113 -3.859 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.711 13.853 -3.251 1.00 0.00 C ATOM 0 H PHE A 26 -2.421 10.158 -8.927 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.519 12.682 -7.837 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.631 10.759 -6.303 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.926 10.434 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.343 12.819 -5.083 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.246 11.688 -5.376 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.795 14.327 -3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.305 13.196 -3.517 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.470 14.513 -2.431 1.00 0.00 H new ATOM 369 N LYS A 27 -1.254 13.842 -7.579 1.00 0.00 N ATOM 370 CA LYS A 27 -0.037 14.624 -7.762 1.00 0.00 C ATOM 371 C LYS A 27 0.420 15.238 -6.442 1.00 0.00 C ATOM 372 O LYS A 27 -0.320 15.988 -5.807 1.00 0.00 O ATOM 373 CB LYS A 27 -0.267 15.728 -8.797 1.00 0.00 C ATOM 374 CG LYS A 27 0.954 16.597 -9.041 1.00 0.00 C ATOM 375 CD LYS A 27 0.615 17.811 -9.891 1.00 0.00 C ATOM 376 CE LYS A 27 -0.101 18.878 -9.078 1.00 0.00 C ATOM 377 NZ LYS A 27 -0.049 20.209 -9.743 1.00 0.00 N ATOM 0 H LYS A 27 -1.962 14.294 -7.001 1.00 0.00 H new ATOM 0 HA LYS A 27 0.745 13.954 -8.121 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.573 15.273 -9.739 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.091 16.359 -8.465 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.365 16.924 -8.086 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.727 16.009 -9.537 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.529 18.227 -10.314 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.014 17.507 -10.728 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.141 18.586 -8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.353 18.948 -8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.548 20.909 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.943 20.500 -9.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.505 20.149 -10.676 1.00 0.00 H new ATOM 391 N GLY A 28 1.644 14.916 -6.037 1.00 0.00 N ATOM 392 CA GLY A 28 2.177 15.445 -4.796 1.00 0.00 C ATOM 393 C GLY A 28 3.646 15.807 -4.904 1.00 0.00 C ATOM 394 O GLY A 28 4.427 15.080 -5.518 1.00 0.00 O ATOM 0 H GLY A 28 2.276 14.298 -6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.608 16.329 -4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.045 14.708 -4.004 1.00 0.00 H new ATOM 398 N ASP A 29 4.022 16.932 -4.306 1.00 0.00 N ATOM 399 CA ASP A 29 5.407 17.388 -4.338 1.00 0.00 C ATOM 400 C ASP A 29 6.123 17.043 -3.036 1.00 0.00 C ATOM 401 O ASP A 29 7.251 16.548 -3.047 1.00 0.00 O ATOM 402 CB ASP A 29 5.463 18.897 -4.582 1.00 0.00 C ATOM 403 CG ASP A 29 5.279 19.255 -6.043 1.00 0.00 C ATOM 404 OD1 ASP A 29 4.198 18.957 -6.595 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.214 19.832 -6.636 1.00 0.00 O ATOM 0 H ASP A 29 3.388 17.545 -3.794 1.00 0.00 H new ATOM 0 HA ASP A 29 5.914 16.876 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.689 19.386 -3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.421 19.283 -4.234 1.00 0.00 H new ATOM 410 N LEU A 30 5.461 17.309 -1.915 1.00 0.00 N ATOM 411 CA LEU A 30 6.035 17.028 -0.604 1.00 0.00 C ATOM 412 C LEU A 30 6.463 15.568 -0.498 1.00 0.00 C ATOM 413 O LEU A 30 5.889 14.694 -1.148 1.00 0.00 O ATOM 414 CB LEU A 30 5.024 17.356 0.498 1.00 0.00 C ATOM 415 CG LEU A 30 4.522 18.799 0.540 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.188 18.880 1.265 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.550 19.702 1.207 1.00 0.00 C ATOM 0 H LEU A 30 4.527 17.718 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 30 6.917 17.656 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.164 16.696 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.478 17.122 1.461 1.00 0.00 H new ATOM 0 HG LEU A 30 4.376 19.142 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.847 19.915 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.453 18.266 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.306 18.518 2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.176 20.726 1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.728 19.360 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.483 19.668 0.645 1.00 0.00 H new ATOM 429 N GLU A 31 7.474 15.311 0.326 1.00 0.00 N ATOM 430 CA GLU A 31 7.978 13.956 0.517 1.00 0.00 C ATOM 431 C GLU A 31 6.872 13.030 1.017 1.00 0.00 C ATOM 432 O GLU A 31 6.787 11.871 0.610 1.00 0.00 O ATOM 433 CB GLU A 31 9.143 13.956 1.508 1.00 0.00 C ATOM 434 CG GLU A 31 9.795 12.594 1.684 1.00 0.00 C ATOM 435 CD GLU A 31 11.123 12.671 2.411 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.008 13.424 1.952 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.276 11.979 3.438 1.00 0.00 O ATOM 0 H GLU A 31 7.960 16.023 0.872 1.00 0.00 H new ATOM 0 HA GLU A 31 8.330 13.588 -0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.896 14.668 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.785 14.305 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.120 11.941 2.237 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.947 12.139 0.705 1.00 0.00 H new ATOM 444 N VAL A 32 6.028 13.550 1.902 1.00 0.00 N ATOM 445 CA VAL A 32 4.927 12.771 2.458 1.00 0.00 C ATOM 446 C VAL A 32 3.795 12.622 1.448 1.00 0.00 C ATOM 447 O VAL A 32 2.872 11.834 1.648 1.00 0.00 O ATOM 448 CB VAL A 32 4.374 13.418 3.741 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.424 13.405 4.841 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.901 14.837 3.461 1.00 0.00 C ATOM 0 H VAL A 32 6.085 14.507 2.250 1.00 0.00 H new ATOM 0 HA VAL A 32 5.326 11.786 2.700 1.00 0.00 H new ATOM 0 HB VAL A 32 3.518 12.835 4.081 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.015 13.866 5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.710 12.376 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.301 13.963 4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.513 15.279 4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.737 15.434 3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.114 14.816 2.708 1.00 0.00 H new ATOM 460 N GLU A 33 3.874 13.384 0.361 1.00 0.00 N ATOM 461 CA GLU A 33 2.855 13.337 -0.681 1.00 0.00 C ATOM 462 C GLU A 33 3.334 12.514 -1.874 1.00 0.00 C ATOM 463 O GLU A 33 3.944 13.045 -2.803 1.00 0.00 O ATOM 464 CB GLU A 33 2.493 14.752 -1.136 1.00 0.00 C ATOM 465 CG GLU A 33 1.970 15.636 -0.016 1.00 0.00 C ATOM 466 CD GLU A 33 0.483 15.453 0.226 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.015 14.326 0.025 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.179 16.436 0.617 1.00 0.00 O ATOM 0 H GLU A 33 4.633 14.041 0.179 1.00 0.00 H new ATOM 0 HA GLU A 33 1.968 12.859 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.374 15.220 -1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.739 14.691 -1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.514 15.413 0.902 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.169 16.680 -0.259 1.00 0.00 H new ATOM 475 N LEU A 34 3.054 11.216 -1.839 1.00 0.00 N ATOM 476 CA LEU A 34 3.455 10.318 -2.916 1.00 0.00 C ATOM 477 C LEU A 34 2.530 10.463 -4.120 1.00 0.00 C ATOM 478 O LEU A 34 1.324 10.651 -3.969 1.00 0.00 O ATOM 479 CB LEU A 34 3.452 8.869 -2.427 1.00 0.00 C ATOM 480 CG LEU A 34 3.550 7.795 -3.511 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.910 7.843 -4.190 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.297 6.416 -2.919 1.00 0.00 C ATOM 0 H LEU A 34 2.551 10.762 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 34 4.465 10.589 -3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.286 8.738 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.538 8.700 -1.858 1.00 0.00 H new ATOM 0 HG LEU A 34 2.785 7.993 -4.262 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.961 7.071 -4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.053 8.821 -4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.692 7.671 -3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.371 5.664 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.039 6.209 -2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.300 6.386 -2.480 1.00 0.00 H new ATOM 494 N SER A 35 3.104 10.372 -5.315 1.00 0.00 N ATOM 495 CA SER A 35 2.331 10.496 -6.545 1.00 0.00 C ATOM 496 C SER A 35 2.191 9.142 -7.236 1.00 0.00 C ATOM 497 O SER A 35 3.119 8.333 -7.237 1.00 0.00 O ATOM 498 CB SER A 35 2.995 11.498 -7.492 1.00 0.00 C ATOM 499 OG SER A 35 3.216 12.739 -6.847 1.00 0.00 O ATOM 0 H SER A 35 4.101 10.213 -5.458 1.00 0.00 H new ATOM 0 HA SER A 35 1.336 10.858 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.944 11.095 -7.846 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.365 11.647 -8.369 1.00 0.00 H new ATOM 0 HG SER A 35 3.643 13.361 -7.472 1.00 0.00 H new ATOM 505 N PHE A 36 1.023 8.903 -7.824 1.00 0.00 N ATOM 506 CA PHE A 36 0.759 7.648 -8.518 1.00 0.00 C ATOM 507 C PHE A 36 -0.268 7.847 -9.630 1.00 0.00 C ATOM 508 O PHE A 36 -1.116 8.736 -9.554 1.00 0.00 O ATOM 509 CB PHE A 36 0.262 6.590 -7.532 1.00 0.00 C ATOM 510 CG PHE A 36 -0.957 7.013 -6.764 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.194 7.086 -7.386 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.868 7.339 -5.420 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.318 7.476 -6.682 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.989 7.726 -4.711 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.216 7.797 -5.342 1.00 0.00 C ATOM 0 H PHE A 36 0.245 9.562 -7.834 1.00 0.00 H new ATOM 0 HA PHE A 36 1.692 7.306 -8.966 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.038 5.673 -8.077 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.061 6.356 -6.829 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.280 6.835 -8.433 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.089 7.290 -4.921 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.275 7.530 -7.179 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.906 7.973 -3.663 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.092 8.102 -4.790 1.00 0.00 H new ATOM 525 N ARG A 37 -0.183 7.013 -10.661 1.00 0.00 N ATOM 526 CA ARG A 37 -1.103 7.097 -11.789 1.00 0.00 C ATOM 527 C ARG A 37 -2.078 5.923 -11.785 1.00 0.00 C ATOM 528 O ARG A 37 -1.702 4.791 -11.477 1.00 0.00 O ATOM 529 CB ARG A 37 -0.327 7.125 -13.107 1.00 0.00 C ATOM 530 CG ARG A 37 0.318 8.468 -13.406 1.00 0.00 C ATOM 531 CD ARG A 37 1.704 8.572 -12.787 1.00 0.00 C ATOM 532 NE ARG A 37 2.282 9.901 -12.960 1.00 0.00 N ATOM 533 CZ ARG A 37 2.886 10.300 -14.073 1.00 0.00 C ATOM 534 NH1 ARG A 37 2.989 9.478 -15.108 1.00 0.00 N ATOM 535 NH2 ARG A 37 3.388 11.526 -14.155 1.00 0.00 N ATOM 0 H ARG A 37 0.513 6.272 -10.739 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.673 8.021 -11.692 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.447 6.358 -13.079 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.003 6.867 -13.922 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.389 8.606 -14.485 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.314 9.269 -13.023 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.645 8.338 -11.724 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.360 7.829 -13.241 1.00 0.00 H new ATOM 0 HE ARG A 37 2.218 10.559 -12.183 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.603 8.535 -15.051 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.454 9.788 -15.961 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.310 12.163 -13.362 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.852 11.831 -15.011 1.00 0.00 H new ATOM 549 N LYS A 38 -3.331 6.200 -12.127 1.00 0.00 N ATOM 550 CA LYS A 38 -4.361 5.168 -12.163 1.00 0.00 C ATOM 551 C LYS A 38 -3.829 3.892 -12.808 1.00 0.00 C ATOM 552 O LYS A 38 -3.045 3.944 -13.755 1.00 0.00 O ATOM 553 CB LYS A 38 -5.586 5.668 -12.933 1.00 0.00 C ATOM 554 CG LYS A 38 -6.763 4.709 -12.890 1.00 0.00 C ATOM 555 CD LYS A 38 -7.653 4.865 -14.111 1.00 0.00 C ATOM 556 CE LYS A 38 -8.981 4.147 -13.929 1.00 0.00 C ATOM 557 NZ LYS A 38 -10.035 4.689 -14.830 1.00 0.00 N ATOM 0 H LYS A 38 -3.659 7.131 -12.384 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.651 4.943 -11.137 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.896 6.629 -12.522 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.306 5.841 -13.972 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.397 3.684 -12.834 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.347 4.888 -11.987 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.833 5.924 -14.298 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.141 4.469 -14.988 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.848 3.083 -14.125 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.306 4.242 -12.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.924 4.172 -14.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.181 5.698 -14.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.737 4.575 -15.820 1.00 0.00 H new ATOM 571 N GLY A 39 -4.263 2.747 -12.290 1.00 0.00 N ATOM 572 CA GLY A 39 -3.821 1.474 -12.829 1.00 0.00 C ATOM 573 C GLY A 39 -2.649 0.894 -12.062 1.00 0.00 C ATOM 574 O GLY A 39 -2.610 -0.305 -11.789 1.00 0.00 O ATOM 0 H GLY A 39 -4.913 2.678 -11.507 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.650 0.767 -12.808 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.539 1.604 -13.874 1.00 0.00 H new ATOM 578 N GLU A 40 -1.691 1.748 -11.715 1.00 0.00 N ATOM 579 CA GLU A 40 -0.511 1.314 -10.976 1.00 0.00 C ATOM 580 C GLU A 40 -0.908 0.496 -9.750 1.00 0.00 C ATOM 581 O GLU A 40 -2.018 0.629 -9.233 1.00 0.00 O ATOM 582 CB GLU A 40 0.325 2.521 -10.549 1.00 0.00 C ATOM 583 CG GLU A 40 1.042 3.203 -11.703 1.00 0.00 C ATOM 584 CD GLU A 40 2.157 2.353 -12.281 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.131 2.076 -11.551 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.055 1.966 -13.464 1.00 0.00 O ATOM 0 H GLU A 40 -1.709 2.744 -11.934 1.00 0.00 H new ATOM 0 HA GLU A 40 0.087 0.684 -11.635 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.323 3.245 -10.056 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.062 2.200 -9.813 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.322 3.434 -12.488 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.454 4.152 -11.360 1.00 0.00 H new ATOM 593 N HIS A 41 0.007 -0.351 -9.288 1.00 0.00 N ATOM 594 CA HIS A 41 -0.247 -1.190 -8.123 1.00 0.00 C ATOM 595 C HIS A 41 0.572 -0.717 -6.925 1.00 0.00 C ATOM 596 O HIS A 41 1.785 -0.920 -6.870 1.00 0.00 O ATOM 597 CB HIS A 41 0.085 -2.648 -8.437 1.00 0.00 C ATOM 598 CG HIS A 41 -1.054 -3.402 -9.053 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.539 -4.585 -8.538 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.805 -3.132 -10.146 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.539 -5.013 -9.290 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.721 -4.148 -10.272 1.00 0.00 N ATOM 0 H HIS A 41 0.931 -0.474 -9.703 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.305 -1.111 -7.873 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.939 -2.680 -9.113 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.387 -3.150 -7.518 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.703 -2.277 -10.798 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.110 -5.916 -9.129 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.427 -4.222 -11.005 1.00 0.00 H new ATOM 611 N ILE A 42 -0.100 -0.085 -5.968 1.00 0.00 N ATOM 612 CA ILE A 42 0.565 0.415 -4.771 1.00 0.00 C ATOM 613 C ILE A 42 0.522 -0.613 -3.646 1.00 0.00 C ATOM 614 O ILE A 42 -0.545 -1.116 -3.292 1.00 0.00 O ATOM 615 CB ILE A 42 -0.076 1.726 -4.278 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.023 2.790 -5.375 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.625 2.219 -3.021 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.129 3.817 -5.277 1.00 0.00 C ATOM 0 H ILE A 42 -1.104 0.093 -5.998 1.00 0.00 H new ATOM 0 HA ILE A 42 1.603 0.607 -5.044 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.121 1.533 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.940 3.299 -5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.078 2.300 -6.347 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.160 3.146 -2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.540 1.466 -2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.678 2.399 -3.238 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.028 4.539 -6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.096 3.319 -5.354 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.062 4.334 -4.320 1.00 0.00 H new ATOM 630 N CYS A 43 1.687 -0.922 -3.090 1.00 0.00 N ATOM 631 CA CYS A 43 1.783 -1.890 -2.003 1.00 0.00 C ATOM 632 C CYS A 43 1.624 -1.206 -0.649 1.00 0.00 C ATOM 633 O CYS A 43 2.436 -0.362 -0.269 1.00 0.00 O ATOM 634 CB CYS A 43 3.124 -2.624 -2.063 1.00 0.00 C ATOM 635 SG CYS A 43 3.124 -4.230 -1.232 1.00 0.00 S ATOM 0 H CYS A 43 2.579 -0.517 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 43 0.976 -2.613 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.401 -2.767 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.891 -1.994 -1.613 1.00 0.00 H new ATOM 0 HG CYS A 43 3.486 -4.077 0.007 1.00 0.00 H new ATOM 641 N LEU A 44 0.573 -1.575 0.074 1.00 0.00 N ATOM 642 CA LEU A 44 0.305 -0.997 1.385 1.00 0.00 C ATOM 643 C LEU A 44 1.254 -1.566 2.436 1.00 0.00 C ATOM 644 O LEU A 44 1.051 -2.673 2.936 1.00 0.00 O ATOM 645 CB LEU A 44 -1.145 -1.261 1.796 1.00 0.00 C ATOM 646 CG LEU A 44 -2.215 -0.819 0.798 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.588 -1.306 1.237 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.208 0.694 0.643 1.00 0.00 C ATOM 0 H LEU A 44 -0.108 -2.273 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 44 0.467 0.079 1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.262 -2.330 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.331 -0.757 2.744 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.987 -1.264 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.337 -0.982 0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.587 -2.394 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.825 -0.891 2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.976 0.990 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.411 1.160 1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.232 1.018 0.281 1.00 0.00 H new ATOM 660 N ILE A 45 2.290 -0.801 2.767 1.00 0.00 N ATOM 661 CA ILE A 45 3.267 -1.228 3.759 1.00 0.00 C ATOM 662 C ILE A 45 2.643 -1.307 5.148 1.00 0.00 C ATOM 663 O ILE A 45 2.587 -2.377 5.754 1.00 0.00 O ATOM 664 CB ILE A 45 4.476 -0.274 3.806 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.194 -0.259 2.456 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.431 -0.683 4.917 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.991 1.003 2.209 1.00 0.00 C ATOM 0 H ILE A 45 2.473 0.117 2.362 1.00 0.00 H new ATOM 0 HA ILE A 45 3.607 -2.219 3.459 1.00 0.00 H new ATOM 0 HB ILE A 45 4.117 0.734 4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.863 -1.118 2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.458 -0.375 1.661 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.280 0.001 4.937 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.912 -0.646 5.875 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.786 -1.697 4.736 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.473 0.944 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.324 1.865 2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.751 1.111 2.983 1.00 0.00 H new ATOM 679 N ARG A 46 2.172 -0.168 5.645 1.00 0.00 N ATOM 680 CA ARG A 46 1.550 -0.109 6.962 1.00 0.00 C ATOM 681 C ARG A 46 0.619 1.095 7.070 1.00 0.00 C ATOM 682 O ARG A 46 1.065 2.243 7.061 1.00 0.00 O ATOM 683 CB ARG A 46 2.621 -0.038 8.053 1.00 0.00 C ATOM 684 CG ARG A 46 3.365 -1.346 8.261 1.00 0.00 C ATOM 685 CD ARG A 46 4.196 -1.318 9.534 1.00 0.00 C ATOM 686 NE ARG A 46 4.799 -2.616 9.824 1.00 0.00 N ATOM 687 CZ ARG A 46 5.191 -2.991 11.037 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.045 -2.169 12.067 1.00 0.00 N ATOM 689 NH2 ARG A 46 5.732 -4.189 11.220 1.00 0.00 N ATOM 0 H ARG A 46 2.209 0.726 5.156 1.00 0.00 H new ATOM 0 HA ARG A 46 0.961 -1.016 7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.338 0.741 7.796 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.152 0.257 8.992 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.651 -2.168 8.309 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.014 -1.537 7.406 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.981 -0.567 9.438 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.566 -1.016 10.371 1.00 0.00 H new ATOM 0 HE ARG A 46 4.926 -3.271 9.053 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.631 -1.247 11.929 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.346 -2.459 12.997 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.847 -4.823 10.429 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.033 -4.476 12.152 1.00 0.00 H new ATOM 703 N LYS A 47 -0.678 0.826 7.171 1.00 0.00 N ATOM 704 CA LYS A 47 -1.674 1.886 7.280 1.00 0.00 C ATOM 705 C LYS A 47 -1.164 3.022 8.162 1.00 0.00 C ATOM 706 O LYS A 47 -0.998 2.857 9.371 1.00 0.00 O ATOM 707 CB LYS A 47 -2.980 1.330 7.852 1.00 0.00 C ATOM 708 CG LYS A 47 -4.198 2.175 7.521 1.00 0.00 C ATOM 709 CD LYS A 47 -5.488 1.469 7.903 1.00 0.00 C ATOM 710 CE LYS A 47 -6.705 2.321 7.581 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.977 1.592 7.845 1.00 0.00 N ATOM 0 H LYS A 47 -1.065 -0.118 7.180 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.860 2.280 6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.134 0.321 7.470 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.887 1.250 8.935 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.134 3.128 8.047 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.207 2.399 6.454 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.556 0.520 7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.476 1.238 8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.678 3.233 8.178 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.670 2.624 6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.784 2.206 7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.014 0.735 7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.022 1.325 8.849 1.00 0.00 H new ATOM 725 N VAL A 48 -0.920 4.176 7.549 1.00 0.00 N ATOM 726 CA VAL A 48 -0.432 5.341 8.279 1.00 0.00 C ATOM 727 C VAL A 48 -1.539 5.965 9.120 1.00 0.00 C ATOM 728 O VAL A 48 -1.327 6.321 10.279 1.00 0.00 O ATOM 729 CB VAL A 48 0.135 6.406 7.322 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.934 6.862 6.340 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.689 7.585 8.106 1.00 0.00 C ATOM 0 H VAL A 48 -1.052 4.329 6.549 1.00 0.00 H new ATOM 0 HA VAL A 48 0.366 4.993 8.935 1.00 0.00 H new ATOM 0 HB VAL A 48 0.952 5.962 6.753 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.516 7.615 5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.279 6.009 5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.773 7.290 6.888 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.086 8.328 7.414 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.107 8.032 8.702 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.486 7.241 8.765 1.00 0.00 H new ATOM 741 N ASN A 49 -2.722 6.097 8.528 1.00 0.00 N ATOM 742 CA ASN A 49 -3.864 6.680 9.223 1.00 0.00 C ATOM 743 C ASN A 49 -5.147 5.926 8.889 1.00 0.00 C ATOM 744 O ASN A 49 -5.165 5.079 7.996 1.00 0.00 O ATOM 745 CB ASN A 49 -4.015 8.157 8.850 1.00 0.00 C ATOM 746 CG ASN A 49 -4.606 8.980 9.977 1.00 0.00 C ATOM 747 OD1 ASN A 49 -5.370 8.471 10.798 1.00 0.00 O ATOM 748 ND2 ASN A 49 -4.254 10.260 10.023 1.00 0.00 N ATOM 0 H ASN A 49 -2.915 5.808 7.569 1.00 0.00 H new ATOM 0 HA ASN A 49 -3.685 6.599 10.295 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -3.040 8.562 8.580 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -4.651 8.243 7.969 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -4.620 10.863 10.760 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.618 10.640 9.322 1.00 0.00 H new ATOM 755 N GLU A 50 -6.217 6.240 9.613 1.00 0.00 N ATOM 756 CA GLU A 50 -7.504 5.591 9.392 1.00 0.00 C ATOM 757 C GLU A 50 -7.910 5.672 7.924 1.00 0.00 C ATOM 758 O GLU A 50 -8.541 4.759 7.392 1.00 0.00 O ATOM 759 CB GLU A 50 -8.582 6.235 10.268 1.00 0.00 C ATOM 760 CG GLU A 50 -8.038 6.855 11.544 1.00 0.00 C ATOM 761 CD GLU A 50 -9.049 6.841 12.675 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.562 5.749 12.998 1.00 0.00 O ATOM 763 OE2 GLU A 50 -9.327 7.921 13.237 1.00 0.00 O ATOM 0 H GLU A 50 -6.218 6.939 10.356 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.404 4.541 9.665 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.096 7.004 9.691 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.325 5.481 10.528 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.144 6.314 11.854 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.736 7.883 11.344 1.00 0.00 H new ATOM 770 N ASN A 51 -7.545 6.772 7.275 1.00 0.00 N ATOM 771 CA ASN A 51 -7.871 6.974 5.868 1.00 0.00 C ATOM 772 C ASN A 51 -6.607 7.007 5.015 1.00 0.00 C ATOM 773 O ASN A 51 -6.564 6.430 3.928 1.00 0.00 O ATOM 774 CB ASN A 51 -8.656 8.275 5.687 1.00 0.00 C ATOM 775 CG ASN A 51 -10.084 8.162 6.182 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.028 8.142 5.392 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.250 8.089 7.498 1.00 0.00 N ATOM 0 H ASN A 51 -7.023 7.538 7.701 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.487 6.137 5.540 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.151 9.078 6.223 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.661 8.550 4.632 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -11.188 8.013 7.890 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -9.439 8.109 8.116 1.00 0.00 H new ATOM 784 N TRP A 52 -5.580 7.684 5.516 1.00 0.00 N ATOM 785 CA TRP A 52 -4.314 7.791 4.799 1.00 0.00 C ATOM 786 C TRP A 52 -3.613 6.439 4.727 1.00 0.00 C ATOM 787 O TRP A 52 -3.759 5.605 5.621 1.00 0.00 O ATOM 788 CB TRP A 52 -3.404 8.814 5.480 1.00 0.00 C ATOM 789 CG TRP A 52 -3.923 10.218 5.397 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.860 10.794 6.206 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.534 11.221 4.453 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.078 12.096 5.821 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.276 12.382 4.748 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.630 11.253 3.387 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.142 13.558 4.015 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.499 12.421 2.660 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.250 13.560 2.977 1.00 0.00 C ATOM 0 H TRP A 52 -5.599 8.166 6.414 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.528 8.123 3.783 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.282 8.541 6.528 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.416 8.772 5.023 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.357 10.300 7.028 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.731 12.744 6.263 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.045 10.381 3.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.721 14.437 4.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.805 12.456 1.833 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.123 14.458 2.391 1.00 0.00 H new ATOM 808 N TYR A 53 -2.853 6.228 3.658 1.00 0.00 N ATOM 809 CA TYR A 53 -2.131 4.975 3.469 1.00 0.00 C ATOM 810 C TYR A 53 -0.700 5.235 3.008 1.00 0.00 C ATOM 811 O TYR A 53 -0.468 6.000 2.072 1.00 0.00 O ATOM 812 CB TYR A 53 -2.856 4.095 2.449 1.00 0.00 C ATOM 813 CG TYR A 53 -4.031 3.339 3.028 1.00 0.00 C ATOM 814 CD1 TYR A 53 -3.836 2.200 3.800 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.334 3.762 2.802 1.00 0.00 C ATOM 816 CE1 TYR A 53 -4.907 1.505 4.329 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.410 3.075 3.330 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.191 1.948 4.092 1.00 0.00 C ATOM 819 OH TYR A 53 -7.261 1.260 4.619 1.00 0.00 O ATOM 0 H TYR A 53 -2.721 6.908 2.909 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.096 4.456 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.206 4.719 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.147 3.382 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.831 1.852 3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.509 4.643 2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.739 0.620 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.417 3.419 3.147 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.095 1.704 4.359 1.00 0.00 H new ATOM 829 N GLU A 54 0.254 4.591 3.670 1.00 0.00 N ATOM 830 CA GLU A 54 1.663 4.752 3.330 1.00 0.00 C ATOM 831 C GLU A 54 2.149 3.594 2.464 1.00 0.00 C ATOM 832 O GLU A 54 2.355 2.484 2.952 1.00 0.00 O ATOM 833 CB GLU A 54 2.511 4.845 4.600 1.00 0.00 C ATOM 834 CG GLU A 54 4.003 4.946 4.330 1.00 0.00 C ATOM 835 CD GLU A 54 4.840 4.634 5.555 1.00 0.00 C ATOM 836 OE1 GLU A 54 5.062 3.436 5.831 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.273 5.585 6.237 1.00 0.00 O ATOM 0 H GLU A 54 0.078 3.952 4.445 1.00 0.00 H new ATOM 0 HA GLU A 54 1.770 5.677 2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.195 5.715 5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.321 3.968 5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.270 4.259 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.238 5.951 3.981 1.00 0.00 H new ATOM 844 N GLY A 55 2.330 3.861 1.174 1.00 0.00 N ATOM 845 CA GLY A 55 2.789 2.832 0.260 1.00 0.00 C ATOM 846 C GLY A 55 4.042 3.239 -0.489 1.00 0.00 C ATOM 847 O GLY A 55 4.523 4.363 -0.344 1.00 0.00 O ATOM 0 H GLY A 55 2.167 4.772 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.984 1.916 0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.998 2.607 -0.456 1.00 0.00 H new ATOM 851 N ARG A 56 4.574 2.322 -1.291 1.00 0.00 N ATOM 852 CA ARG A 56 5.781 2.591 -2.064 1.00 0.00 C ATOM 853 C ARG A 56 5.578 2.233 -3.533 1.00 0.00 C ATOM 854 O ARG A 56 4.859 1.287 -3.858 1.00 0.00 O ATOM 855 CB ARG A 56 6.963 1.804 -1.495 1.00 0.00 C ATOM 856 CG ARG A 56 6.820 0.298 -1.645 1.00 0.00 C ATOM 857 CD ARG A 56 7.410 -0.189 -2.960 1.00 0.00 C ATOM 858 NE ARG A 56 8.830 -0.507 -2.838 1.00 0.00 N ATOM 859 CZ ARG A 56 9.287 -1.637 -2.308 1.00 0.00 C ATOM 860 NH1 ARG A 56 8.441 -2.550 -1.854 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.594 -1.853 -2.232 1.00 0.00 N ATOM 0 H ARG A 56 4.188 1.387 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 56 5.996 3.657 -1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.877 2.125 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.075 2.046 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.319 -0.201 -0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.766 0.025 -1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.868 -1.073 -3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.274 0.577 -3.724 1.00 0.00 H new ATOM 0 HE ARG A 56 9.508 0.175 -3.178 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.436 -2.387 -1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.795 -3.416 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.248 -1.152 -2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.945 -2.720 -1.825 1.00 0.00 H new ATOM 875 N ILE A 57 6.213 2.996 -4.416 1.00 0.00 N ATOM 876 CA ILE A 57 6.100 2.758 -5.850 1.00 0.00 C ATOM 877 C ILE A 57 7.204 1.826 -6.340 1.00 0.00 C ATOM 878 O ILE A 57 8.294 2.271 -6.702 1.00 0.00 O ATOM 879 CB ILE A 57 6.165 4.075 -6.646 1.00 0.00 C ATOM 880 CG1 ILE A 57 5.111 5.059 -6.133 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.969 3.807 -8.131 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.691 4.635 -6.436 1.00 0.00 C ATOM 0 H ILE A 57 6.810 3.783 -4.164 1.00 0.00 H new ATOM 0 HA ILE A 57 5.130 2.289 -6.017 1.00 0.00 H new ATOM 0 HB ILE A 57 7.150 4.520 -6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.226 5.172 -5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.292 6.038 -6.578 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.018 4.747 -8.680 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.753 3.138 -8.487 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.996 3.343 -8.292 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.998 5.379 -6.044 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.559 4.549 -7.515 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.492 3.671 -5.968 1.00 0.00 H new ATOM 894 N THR A 58 6.914 0.529 -6.352 1.00 0.00 N ATOM 895 CA THR A 58 7.880 -0.466 -6.799 1.00 0.00 C ATOM 896 C THR A 58 8.409 -0.134 -8.189 1.00 0.00 C ATOM 897 O THR A 58 7.637 0.119 -9.113 1.00 0.00 O ATOM 898 CB THR A 58 7.264 -1.878 -6.819 1.00 0.00 C ATOM 899 OG1 THR A 58 8.256 -2.840 -7.193 1.00 0.00 O ATOM 900 CG2 THR A 58 6.095 -1.944 -7.789 1.00 0.00 C ATOM 0 H THR A 58 6.017 0.143 -6.057 1.00 0.00 H new ATOM 0 HA THR A 58 8.705 -0.448 -6.086 1.00 0.00 H new ATOM 0 HB THR A 58 6.898 -2.105 -5.818 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.857 -3.735 -7.202 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.676 -2.950 -7.786 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.329 -1.231 -7.484 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.441 -1.698 -8.793 1.00 0.00 H new ATOM 908 N GLY A 59 9.730 -0.139 -8.332 1.00 0.00 N ATOM 909 CA GLY A 59 10.340 0.163 -9.615 1.00 0.00 C ATOM 910 C GLY A 59 11.083 1.484 -9.607 1.00 0.00 C ATOM 911 O GLY A 59 12.218 1.570 -10.076 1.00 0.00 O ATOM 0 H GLY A 59 10.390 -0.347 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.030 -0.637 -9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.568 0.189 -10.384 1.00 0.00 H new ATOM 915 N THR A 60 10.441 2.519 -9.075 1.00 0.00 N ATOM 916 CA THR A 60 11.047 3.843 -9.010 1.00 0.00 C ATOM 917 C THR A 60 11.696 4.085 -7.653 1.00 0.00 C ATOM 918 O THR A 60 12.829 4.561 -7.570 1.00 0.00 O ATOM 919 CB THR A 60 10.009 4.950 -9.276 1.00 0.00 C ATOM 920 OG1 THR A 60 8.966 4.887 -8.296 1.00 0.00 O ATOM 921 CG2 THR A 60 9.413 4.811 -10.668 1.00 0.00 C ATOM 0 H THR A 60 9.501 2.466 -8.683 1.00 0.00 H new ATOM 0 HA THR A 60 11.812 3.879 -9.786 1.00 0.00 H new ATOM 0 HB THR A 60 10.513 5.914 -9.210 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.132 5.225 -8.684 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.683 5.604 -10.832 1.00 0.00 H new ATOM 0 HG22 THR A 60 10.206 4.888 -11.412 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.923 3.842 -10.759 1.00 0.00 H new ATOM 929 N GLY A 61 10.972 3.756 -6.588 1.00 0.00 N ATOM 930 CA GLY A 61 11.495 3.945 -5.247 1.00 0.00 C ATOM 931 C GLY A 61 10.609 4.837 -4.401 1.00 0.00 C ATOM 932 O GLY A 61 10.468 4.620 -3.197 1.00 0.00 O ATOM 0 H GLY A 61 10.032 3.362 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.599 2.975 -4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.492 4.380 -5.307 1.00 0.00 H new ATOM 936 N ARG A 62 10.014 5.845 -5.029 1.00 0.00 N ATOM 937 CA ARG A 62 9.141 6.776 -4.324 1.00 0.00 C ATOM 938 C ARG A 62 8.366 6.064 -3.219 1.00 0.00 C ATOM 939 O ARG A 62 7.948 4.918 -3.381 1.00 0.00 O ATOM 940 CB ARG A 62 8.166 7.434 -5.302 1.00 0.00 C ATOM 941 CG ARG A 62 8.850 8.195 -6.425 1.00 0.00 C ATOM 942 CD ARG A 62 8.003 8.206 -7.689 1.00 0.00 C ATOM 943 NE ARG A 62 8.225 9.411 -8.485 1.00 0.00 N ATOM 944 CZ ARG A 62 7.659 10.582 -8.219 1.00 0.00 C ATOM 945 NH1 ARG A 62 6.841 10.707 -7.183 1.00 0.00 N ATOM 946 NH2 ARG A 62 7.909 11.631 -8.991 1.00 0.00 N ATOM 0 H ARG A 62 10.120 6.038 -6.025 1.00 0.00 H new ATOM 0 HA ARG A 62 9.764 7.546 -3.869 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.524 6.666 -5.733 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.520 8.118 -4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.043 9.219 -6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.817 7.740 -6.638 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.236 7.327 -8.289 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.949 8.138 -7.420 1.00 0.00 H new ATOM 0 HE ARG A 62 8.849 9.349 -9.289 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.645 9.902 -6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.408 11.608 -6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.537 11.538 -9.790 1.00 0.00 H new ATOM 0 HH22 ARG A 62 7.474 12.530 -8.786 1.00 0.00 H new ATOM 960 N GLN A 63 8.180 6.752 -2.096 1.00 0.00 N ATOM 961 CA GLN A 63 7.457 6.184 -0.964 1.00 0.00 C ATOM 962 C GLN A 63 6.885 7.284 -0.077 1.00 0.00 C ATOM 963 O GLN A 63 7.619 8.137 0.422 1.00 0.00 O ATOM 964 CB GLN A 63 8.380 5.279 -0.145 1.00 0.00 C ATOM 965 CG GLN A 63 7.708 4.672 1.077 1.00 0.00 C ATOM 966 CD GLN A 63 8.704 4.232 2.131 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.844 4.698 2.158 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.278 3.330 3.007 1.00 0.00 N ATOM 0 H GLN A 63 8.520 7.702 -1.946 1.00 0.00 H new ATOM 0 HA GLN A 63 6.630 5.590 -1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.748 4.476 -0.784 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.248 5.854 0.176 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.024 5.401 1.511 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.108 3.816 0.769 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.325 2.971 2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.904 2.996 3.740 1.00 0.00 H new ATOM 977 N GLY A 64 5.570 7.259 0.115 1.00 0.00 N ATOM 978 CA GLY A 64 4.922 8.260 0.942 1.00 0.00 C ATOM 979 C GLY A 64 3.489 7.896 1.278 1.00 0.00 C ATOM 980 O GLY A 64 3.103 6.729 1.196 1.00 0.00 O ATOM 0 H GLY A 64 4.942 6.563 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.488 8.386 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.938 9.220 0.425 1.00 0.00 H new ATOM 984 N ILE A 65 2.700 8.894 1.658 1.00 0.00 N ATOM 985 CA ILE A 65 1.303 8.672 2.008 1.00 0.00 C ATOM 986 C ILE A 65 0.371 9.294 0.974 1.00 0.00 C ATOM 987 O ILE A 65 0.765 10.189 0.226 1.00 0.00 O ATOM 988 CB ILE A 65 0.971 9.251 3.396 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.214 10.762 3.414 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.800 8.564 4.470 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.443 11.486 4.496 1.00 0.00 C ATOM 0 H ILE A 65 3.004 9.865 1.732 1.00 0.00 H new ATOM 0 HA ILE A 65 1.151 7.593 2.028 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.083 9.068 3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.279 10.949 3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.940 11.177 2.444 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.553 8.985 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.582 7.496 4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.860 8.718 4.266 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.664 12.552 4.449 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.626 11.330 4.348 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.734 11.098 5.472 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.868 8.815 0.938 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.858 9.325 -0.004 1.00 0.00 C ATOM 1005 C PHE A 66 -3.274 9.039 0.486 1.00 0.00 C ATOM 1006 O PHE A 66 -3.509 8.137 1.291 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.647 8.700 -1.385 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.297 7.240 -1.335 1.00 0.00 C ATOM 1009 CD1 PHE A 66 0.012 6.835 -1.128 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -2.277 6.274 -1.494 1.00 0.00 C ATOM 1011 CE1 PHE A 66 0.337 5.492 -1.083 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -1.957 4.929 -1.449 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.649 4.538 -1.242 1.00 0.00 C ATOM 0 H PHE A 66 -1.211 8.074 1.550 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.730 10.405 -0.078 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.554 8.828 -1.975 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.852 9.239 -1.901 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.787 7.577 -1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -3.302 6.574 -1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.361 5.189 -0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.730 4.185 -1.576 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.397 3.488 -1.205 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.241 9.824 -0.010 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.651 9.674 0.363 1.00 0.00 C ATOM 1025 C PRO A 67 -6.266 8.397 -0.197 1.00 0.00 C ATOM 1026 O PRO A 67 -6.139 8.104 -1.384 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.315 10.905 -0.260 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.430 11.277 -1.399 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.034 10.918 -0.974 1.00 0.00 C ATOM 0 HA PRO A 67 -5.782 9.602 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.325 10.680 -0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.396 11.719 0.461 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.713 10.740 -2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.508 12.341 -1.622 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.426 10.598 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.523 11.765 -0.517 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.935 7.640 0.668 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.572 6.394 0.259 1.00 0.00 C ATOM 1039 C ALA A 68 -8.688 6.654 -0.748 1.00 0.00 C ATOM 1040 O ALA A 68 -8.750 6.015 -1.799 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.115 5.656 1.472 1.00 0.00 C ATOM 0 H ALA A 68 -7.050 7.868 1.656 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.819 5.771 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.588 4.728 1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.297 5.429 2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.850 6.281 1.979 1.00 0.00 H new ATOM 1047 N SER A 69 -9.569 7.593 -0.419 1.00 0.00 N ATOM 1048 CA SER A 69 -10.685 7.934 -1.293 1.00 0.00 C ATOM 1049 C SER A 69 -10.229 8.032 -2.745 1.00 0.00 C ATOM 1050 O SER A 69 -11.030 7.895 -3.670 1.00 0.00 O ATOM 1051 CB SER A 69 -11.319 9.256 -0.855 1.00 0.00 C ATOM 1052 OG SER A 69 -11.817 9.169 0.469 1.00 0.00 O ATOM 0 H SER A 69 -9.532 8.131 0.447 1.00 0.00 H new ATOM 0 HA SER A 69 -11.428 7.140 -1.217 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.581 10.055 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 69 -12.130 9.517 -1.535 1.00 0.00 H new ATOM 0 HG SER A 69 -12.215 10.027 0.726 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.936 8.270 -2.937 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.372 8.389 -4.277 1.00 0.00 C ATOM 1060 C TYR A 70 -8.087 7.014 -4.872 1.00 0.00 C ATOM 1061 O TYR A 70 -8.263 6.795 -6.071 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.086 9.217 -4.238 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.326 10.702 -4.082 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.104 11.194 -3.041 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.774 11.612 -4.975 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.326 12.549 -2.895 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.990 12.969 -4.835 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.767 13.433 -3.795 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.985 14.785 -3.652 1.00 0.00 O ATOM 0 H TYR A 70 -8.259 8.384 -2.183 1.00 0.00 H new ATOM 0 HA TYR A 70 -9.103 8.893 -4.909 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.465 8.869 -3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.524 9.043 -5.155 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.542 10.505 -2.334 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.166 11.252 -5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.934 12.915 -2.081 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.552 13.663 -5.537 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.521 15.269 -4.367 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.646 6.089 -4.025 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.339 4.734 -4.465 1.00 0.00 C ATOM 1081 C VAL A 71 -8.375 3.740 -3.953 1.00 0.00 C ATOM 1082 O VAL A 71 -9.232 4.087 -3.140 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.942 4.293 -3.990 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.888 5.301 -4.420 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.927 4.106 -2.480 1.00 0.00 C ATOM 0 H VAL A 71 -7.493 6.254 -3.030 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.358 4.744 -5.555 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.706 3.336 -4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.908 4.972 -4.075 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.882 5.380 -5.507 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.117 6.274 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.932 3.794 -2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.185 5.047 -1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.653 3.342 -2.201 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.289 2.504 -4.431 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.221 1.460 -4.020 1.00 0.00 C ATOM 1097 C GLN A 72 -8.483 0.306 -3.351 1.00 0.00 C ATOM 1098 O GLN A 72 -7.584 -0.295 -3.938 1.00 0.00 O ATOM 1099 CB GLN A 72 -10.008 0.946 -5.228 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.888 -0.254 -4.914 1.00 0.00 C ATOM 1101 CD GLN A 72 -12.249 0.144 -4.381 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.880 1.074 -4.887 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.712 -0.558 -3.353 1.00 0.00 N ATOM 0 H GLN A 72 -7.584 2.200 -5.103 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.916 1.890 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.631 1.752 -5.615 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.308 0.676 -6.019 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.016 -0.852 -5.816 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.386 -0.886 -4.182 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.157 -1.320 -2.965 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.623 -0.335 -2.952 1.00 0.00 H new ATOM 1112 N VAL A 73 -8.870 -0.001 -2.116 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.246 -1.083 -1.366 1.00 0.00 C ATOM 1114 C VAL A 73 -9.159 -2.304 -1.299 1.00 0.00 C ATOM 1115 O VAL A 73 -10.326 -2.198 -0.926 1.00 0.00 O ATOM 1116 CB VAL A 73 -7.893 -0.643 0.068 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -9.125 -0.107 0.781 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -7.278 -1.797 0.843 1.00 0.00 C ATOM 0 H VAL A 73 -9.613 0.485 -1.615 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.329 -1.345 -1.894 1.00 0.00 H new ATOM 0 HB VAL A 73 -7.158 0.160 0.012 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.856 0.199 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.517 0.751 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.886 -0.886 0.828 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -7.035 -1.468 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.988 -2.622 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -6.369 -2.129 0.341 1.00 0.00 H new ATOM 1128 N SER A 74 -8.617 -3.461 -1.665 1.00 0.00 N ATOM 1129 CA SER A 74 -9.384 -4.701 -1.651 1.00 0.00 C ATOM 1130 C SER A 74 -8.983 -5.574 -0.464 1.00 0.00 C ATOM 1131 O SER A 74 -9.794 -6.337 0.060 1.00 0.00 O ATOM 1132 CB SER A 74 -9.174 -5.470 -2.957 1.00 0.00 C ATOM 1133 OG SER A 74 -9.923 -4.893 -4.013 1.00 0.00 O ATOM 0 H SER A 74 -7.651 -3.566 -1.975 1.00 0.00 H new ATOM 0 HA SER A 74 -10.439 -4.446 -1.553 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.115 -5.471 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 74 -9.471 -6.510 -2.822 1.00 0.00 H new ATOM 0 HG SER A 74 -9.771 -5.401 -4.837 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.727 -5.454 -0.047 1.00 0.00 N ATOM 1140 CA ARG A 75 -7.217 -6.232 1.075 1.00 0.00 C ATOM 1141 C ARG A 75 -6.509 -5.331 2.083 1.00 0.00 C ATOM 1142 O ARG A 75 -5.324 -5.036 1.940 1.00 0.00 O ATOM 1143 CB ARG A 75 -6.256 -7.314 0.579 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.461 -7.979 1.691 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.343 -8.873 2.549 1.00 0.00 C ATOM 1146 NE ARG A 75 -6.708 -10.106 1.857 1.00 0.00 N ATOM 1147 CZ ARG A 75 -7.205 -11.173 2.471 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -7.396 -11.158 3.783 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -7.513 -12.259 1.773 1.00 0.00 N ATOM 0 H ARG A 75 -7.044 -4.825 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 75 -8.064 -6.708 1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.824 -8.075 0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.563 -6.872 -0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.653 -8.570 1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -4.998 -7.215 2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.821 -9.117 3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.247 -8.332 2.827 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.574 -10.150 0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.161 -10.325 4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.778 -11.979 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.368 -12.275 0.763 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.895 -13.078 2.246 1.00 0.00 H new ATOM 1163 N GLU A 76 -7.246 -4.899 3.103 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.688 -4.032 4.133 1.00 0.00 C ATOM 1165 C GLU A 76 -5.538 -4.722 4.861 1.00 0.00 C ATOM 1166 O GLU A 76 -5.535 -5.936 5.061 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.774 -3.632 5.135 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.882 -2.789 4.527 1.00 0.00 C ATOM 1169 CD GLU A 76 -10.022 -3.630 3.985 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.838 -4.857 3.841 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -11.098 -3.062 3.707 1.00 0.00 O ATOM 0 H GLU A 76 -8.229 -5.135 3.237 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.302 -3.135 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.210 -4.534 5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.315 -3.078 5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.268 -2.103 5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.470 -2.179 3.723 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.536 -3.929 5.268 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.361 -4.440 5.980 1.00 0.00 C ATOM 1180 C PRO A 77 -3.696 -4.906 7.393 1.00 0.00 C ATOM 1181 O PRO A 77 -4.858 -4.894 7.801 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.419 -3.234 6.024 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.318 -2.049 5.930 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.472 -2.472 5.064 1.00 0.00 C ATOM 0 HA PRO A 77 -2.934 -5.313 5.487 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.838 -3.218 6.946 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.707 -3.257 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.663 -1.742 6.917 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.796 -1.197 5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.399 -1.983 5.363 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.302 -2.220 4.017 1.00 0.00 H new