USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 417 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 33 CYS SG : rot 37:sc= 0.972 USER MOD Set 1.2: A 39 HIS : no HE2:sc= -1.55 X(o=-0.52,f=-0.34) USER MOD Set 1.3: A 61 CYS SG : rot 111:sc= -0.607 USER MOD Set 1.4: A 63 SER OG : rot -93:sc= 0.469 USER MOD Set 1.5: A 67 CYS SG : rot 104:sc= 0.203 USER MOD Set 2.1: A 18 CYS SG : rot 24:sc= 2.03 USER MOD Set 2.2: A 21 CYS SG : rot 82:sc= 0.368 USER MOD Set 2.3: A 42 CYS SG : rot -72:sc= -1.38! USER MOD Set 2.4: A 45 CYS SG : rot 166:sc= -1.93! USER MOD Set 3.1: A 17 CYS SG : rot 25:sc= 0.00289 USER MOD Set 3.2: A 22 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.04) USER MOD Single : A 19 THR OG1 : rot -160:sc= 0.051 USER MOD Single : A 32 GLN : amide:sc= -0.83! K(o=-0.83!,f=-1.7) USER MOD Single : A 35 SER OG : rot 138:sc= 0.158 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 90:sc= -0.6 USER MOD Single : A 49 SER OG : rot 91:sc= 0.0137 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.73! C(o=-3.7!,f=-5.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -143:sc= -0.102 (180deg=-1.12) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -7.006 7.535 3.844 1.00 0.00 N ATOM 184 CA CYS A 17 -7.534 7.129 2.546 1.00 0.00 C ATOM 185 C CYS A 17 -6.428 6.563 1.662 1.00 0.00 C ATOM 186 O CYS A 17 -5.278 6.997 1.734 1.00 0.00 O ATOM 187 CB CYS A 17 -8.203 8.316 1.851 1.00 0.00 C ATOM 188 SG CYS A 17 -7.092 9.708 1.536 1.00 0.00 S ATOM 0 HA CYS A 17 -8.277 6.348 2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.624 7.979 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.035 8.661 2.465 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.866 9.279 1.471 1.00 0.00 H new ATOM 194 N CYS A 18 -6.784 5.590 0.830 1.00 0.00 N ATOM 195 CA CYS A 18 -5.822 4.962 -0.068 1.00 0.00 C ATOM 196 C CYS A 18 -5.277 5.971 -1.075 1.00 0.00 C ATOM 197 O CYS A 18 -5.923 6.976 -1.375 1.00 0.00 O ATOM 198 CB CYS A 18 -6.471 3.789 -0.805 1.00 0.00 C ATOM 199 SG CYS A 18 -5.311 2.810 -1.813 1.00 0.00 S ATOM 0 H CYS A 18 -7.732 5.219 0.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.992 4.591 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.945 3.133 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.262 4.172 -1.450 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.105 2.955 -1.351 1.00 0.00 H new ATOM 204 N THR A 19 -4.085 5.696 -1.594 1.00 0.00 N ATOM 205 CA THR A 19 -3.453 6.579 -2.566 1.00 0.00 C ATOM 206 C THR A 19 -3.928 6.268 -3.981 1.00 0.00 C ATOM 207 O THR A 19 -4.132 7.174 -4.789 1.00 0.00 O ATOM 208 CB THR A 19 -1.917 6.463 -2.515 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.434 6.917 -1.246 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.276 7.276 -3.629 1.00 0.00 C ATOM 0 H THR A 19 -3.538 4.868 -1.357 1.00 0.00 H new ATOM 0 HA THR A 19 -3.742 7.597 -2.304 1.00 0.00 H new ATOM 0 HB THR A 19 -1.648 5.415 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.483 7.143 -1.320 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.192 7.179 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.624 6.908 -4.594 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.552 8.325 -3.519 1.00 0.00 H new ATOM 218 N ILE A 20 -4.102 4.984 -4.273 1.00 0.00 N ATOM 219 CA ILE A 20 -4.555 4.556 -5.591 1.00 0.00 C ATOM 220 C ILE A 20 -6.064 4.724 -5.735 1.00 0.00 C ATOM 221 O ILE A 20 -6.550 5.216 -6.754 1.00 0.00 O ATOM 222 CB ILE A 20 -4.185 3.086 -5.863 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.666 2.925 -5.943 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.843 2.603 -7.147 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.210 1.483 -5.949 1.00 0.00 C ATOM 0 H ILE A 20 -3.936 4.222 -3.615 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.050 5.190 -6.320 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.552 2.476 -5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.304 3.416 -6.847 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.209 3.438 -5.097 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.572 1.562 -7.326 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.926 2.685 -7.054 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.503 3.215 -7.983 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.122 1.446 -6.007 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.541 0.993 -5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.637 0.970 -6.810 1.00 0.00 H new ATOM 237 N CYS A 21 -6.800 4.315 -4.707 1.00 0.00 N ATOM 238 CA CYS A 21 -8.254 4.421 -4.717 1.00 0.00 C ATOM 239 C CYS A 21 -8.698 5.834 -4.351 1.00 0.00 C ATOM 240 O CYS A 21 -9.476 6.459 -5.073 1.00 0.00 O ATOM 241 CB CYS A 21 -8.866 3.413 -3.743 1.00 0.00 C ATOM 242 SG CYS A 21 -8.160 1.738 -3.865 1.00 0.00 S ATOM 0 H CYS A 21 -6.413 3.907 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.603 4.199 -5.725 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.731 3.779 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.940 3.357 -3.922 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.048 1.686 -3.194 1.00 0.00 H new ATOM 247 N HIS A 22 -8.199 6.332 -3.224 1.00 0.00 N ATOM 248 CA HIS A 22 -8.544 7.671 -2.761 1.00 0.00 C ATOM 249 C HIS A 22 -9.988 7.721 -2.270 1.00 0.00 C ATOM 250 O HIS A 22 -10.701 8.695 -2.510 1.00 0.00 O ATOM 251 CB HIS A 22 -8.339 8.690 -3.882 1.00 0.00 C ATOM 252 CG HIS A 22 -8.185 10.097 -3.393 1.00 0.00 C ATOM 253 ND1 HIS A 22 -8.485 11.199 -4.164 1.00 0.00 N ATOM 254 CD2 HIS A 22 -7.760 10.578 -2.201 1.00 0.00 C ATOM 255 CE1 HIS A 22 -8.251 12.298 -3.469 1.00 0.00 C ATOM 256 NE2 HIS A 22 -7.810 11.948 -2.274 1.00 0.00 N ATOM 0 H HIS A 22 -7.554 5.828 -2.615 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.887 7.921 -1.928 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.453 8.414 -4.455 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.188 8.642 -4.565 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.441 9.993 -1.351 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.396 13.310 -3.818 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.549 12.591 -1.527 1.00 0.00 H new ATOM 380 N PHE A 30 -4.466 -2.450 5.495 1.00 0.00 N ATOM 381 CA PHE A 30 -3.892 -1.883 4.280 1.00 0.00 C ATOM 382 C PHE A 30 -2.370 -1.825 4.373 1.00 0.00 C ATOM 383 O PHE A 30 -1.807 -1.728 5.463 1.00 0.00 O ATOM 384 CB PHE A 30 -4.453 -0.481 4.031 1.00 0.00 C ATOM 385 CG PHE A 30 -3.818 0.579 4.886 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.596 1.130 4.536 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.444 1.024 6.039 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.010 2.105 5.319 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.863 1.999 6.826 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.643 2.540 6.467 1.00 0.00 C ATOM 0 HA PHE A 30 -4.163 -2.529 3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.312 -0.223 2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.527 -0.490 4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.096 0.793 3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.397 0.604 6.326 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.058 2.527 5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.362 2.339 7.722 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.186 3.301 7.082 1.00 0.00 H new ATOM 400 N VAL A 31 -1.710 -1.885 3.221 1.00 0.00 N ATOM 401 CA VAL A 31 -0.254 -1.839 3.171 1.00 0.00 C ATOM 402 C VAL A 31 0.253 -0.403 3.241 1.00 0.00 C ATOM 403 O VAL A 31 0.035 0.388 2.324 1.00 0.00 O ATOM 404 CB VAL A 31 0.285 -2.500 1.888 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.806 -2.462 1.865 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.223 -3.929 1.772 1.00 0.00 C ATOM 0 H VAL A 31 -2.161 -1.966 2.310 1.00 0.00 H new ATOM 0 HA VAL A 31 0.110 -2.393 4.037 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.081 -1.938 1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.168 -2.933 0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.145 -1.426 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.196 -2.999 2.730 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.167 -4.381 0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.112 -4.505 2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.312 -3.926 1.738 1.00 0.00 H new ATOM 416 N GLN A 32 0.932 -0.074 4.335 1.00 0.00 N ATOM 417 CA GLN A 32 1.470 1.268 4.525 1.00 0.00 C ATOM 418 C GLN A 32 2.982 1.281 4.327 1.00 0.00 C ATOM 419 O GLN A 32 3.716 0.574 5.019 1.00 0.00 O ATOM 420 CB GLN A 32 1.122 1.787 5.921 1.00 0.00 C ATOM 421 CG GLN A 32 1.124 3.304 6.024 1.00 0.00 C ATOM 422 CD GLN A 32 2.523 3.886 6.034 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.317 3.611 6.935 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.834 4.697 5.029 1.00 0.00 N ATOM 0 H GLN A 32 1.123 -0.718 5.103 1.00 0.00 H new ATOM 0 HA GLN A 32 1.019 1.922 3.779 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.138 1.413 6.204 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.835 1.381 6.639 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.567 3.722 5.186 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.604 3.603 6.934 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.145 4.898 4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.761 5.119 4.983 1.00 0.00 H new ATOM 433 N CYS A 33 3.443 2.089 3.378 1.00 0.00 N ATOM 434 CA CYS A 33 4.868 2.194 3.088 1.00 0.00 C ATOM 435 C CYS A 33 5.651 2.579 4.340 1.00 0.00 C ATOM 436 O CYS A 33 5.395 3.603 4.973 1.00 0.00 O ATOM 437 CB CYS A 33 5.110 3.226 1.984 1.00 0.00 C ATOM 438 SG CYS A 33 6.622 2.934 1.012 1.00 0.00 S ATOM 0 H CYS A 33 2.850 2.681 2.796 1.00 0.00 H new ATOM 0 HA CYS A 33 5.217 1.219 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.253 3.229 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.166 4.217 2.434 1.00 0.00 H new ATOM 0 HG CYS A 33 6.793 1.656 0.848 1.00 0.00 H new ATOM 443 N PRO A 34 6.630 1.738 4.706 1.00 0.00 N ATOM 444 CA PRO A 34 7.472 1.969 5.884 1.00 0.00 C ATOM 445 C PRO A 34 8.420 3.149 5.697 1.00 0.00 C ATOM 446 O PRO A 34 9.083 3.580 6.640 1.00 0.00 O ATOM 447 CB PRO A 34 8.261 0.664 6.017 1.00 0.00 C ATOM 448 CG PRO A 34 8.291 0.098 4.639 1.00 0.00 C ATOM 449 CD PRO A 34 6.992 0.499 3.998 1.00 0.00 C ATOM 0 HA PRO A 34 6.881 2.217 6.765 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.268 0.847 6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.780 -0.020 6.716 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.140 0.486 4.076 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.395 -0.987 4.665 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.107 0.667 2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.230 -0.271 4.119 1.00 0.00 H new ATOM 457 N SER A 35 8.480 3.666 4.474 1.00 0.00 N ATOM 458 CA SER A 35 9.350 4.794 4.162 1.00 0.00 C ATOM 459 C SER A 35 8.531 6.047 3.869 1.00 0.00 C ATOM 460 O SER A 35 8.941 7.161 4.196 1.00 0.00 O ATOM 461 CB SER A 35 10.242 4.462 2.964 1.00 0.00 C ATOM 462 OG SER A 35 11.394 5.287 2.942 1.00 0.00 O ATOM 0 H SER A 35 7.936 3.322 3.683 1.00 0.00 H new ATOM 0 HA SER A 35 9.979 4.987 5.031 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.542 3.415 3.009 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.679 4.593 2.040 1.00 0.00 H new ATOM 0 HG SER A 35 12.177 4.749 2.701 1.00 0.00 H new ATOM 468 N VAL A 36 7.370 5.856 3.251 1.00 0.00 N ATOM 469 CA VAL A 36 6.491 6.970 2.914 1.00 0.00 C ATOM 470 C VAL A 36 5.178 6.886 3.684 1.00 0.00 C ATOM 471 O VAL A 36 4.431 5.913 3.582 1.00 0.00 O ATOM 472 CB VAL A 36 6.187 7.007 1.404 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.236 8.150 1.080 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.475 7.131 0.604 1.00 0.00 C ATOM 0 H VAL A 36 7.016 4.941 2.973 1.00 0.00 H new ATOM 0 HA VAL A 36 7.015 7.884 3.194 1.00 0.00 H new ATOM 0 HB VAL A 36 5.702 6.072 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.032 8.161 0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.303 8.012 1.626 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.691 9.096 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.241 7.156 -0.460 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.990 8.050 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.118 6.276 0.815 1.00 0.00 H new ATOM 484 N PRO A 37 4.888 7.931 4.474 1.00 0.00 N ATOM 485 CA PRO A 37 3.664 8.000 5.277 1.00 0.00 C ATOM 486 C PRO A 37 2.417 8.179 4.418 1.00 0.00 C ATOM 487 O PRO A 37 1.343 7.680 4.755 1.00 0.00 O ATOM 488 CB PRO A 37 3.887 9.232 6.158 1.00 0.00 C ATOM 489 CG PRO A 37 4.843 10.079 5.390 1.00 0.00 C ATOM 490 CD PRO A 37 5.733 9.125 4.644 1.00 0.00 C ATOM 0 HA PRO A 37 3.493 7.082 5.839 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.952 9.760 6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.296 8.955 7.130 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.314 10.739 4.702 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.425 10.715 6.058 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.046 9.535 3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.640 8.899 5.205 1.00 0.00 H new ATOM 498 N SER A 38 2.566 8.892 3.306 1.00 0.00 N ATOM 499 CA SER A 38 1.451 9.139 2.400 1.00 0.00 C ATOM 500 C SER A 38 1.030 7.854 1.694 1.00 0.00 C ATOM 501 O SER A 38 -0.159 7.553 1.585 1.00 0.00 O ATOM 502 CB SER A 38 1.831 10.201 1.367 1.00 0.00 C ATOM 503 OG SER A 38 2.298 11.381 1.997 1.00 0.00 O ATOM 0 H SER A 38 3.449 9.309 3.011 1.00 0.00 H new ATOM 0 HA SER A 38 0.609 9.501 2.990 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.603 9.809 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.966 10.434 0.746 1.00 0.00 H new ATOM 0 HG SER A 38 2.536 12.044 1.315 1.00 0.00 H new ATOM 509 N HIS A 39 2.014 7.099 1.217 1.00 0.00 N ATOM 510 CA HIS A 39 1.748 5.845 0.521 1.00 0.00 C ATOM 511 C HIS A 39 0.837 4.946 1.352 1.00 0.00 C ATOM 512 O HIS A 39 1.230 4.451 2.408 1.00 0.00 O ATOM 513 CB HIS A 39 3.058 5.119 0.214 1.00 0.00 C ATOM 514 CG HIS A 39 3.760 5.639 -1.003 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.065 5.319 -1.312 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.330 6.459 -1.990 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.408 5.922 -2.436 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.373 6.620 -2.868 1.00 0.00 N ATOM 0 H HIS A 39 3.003 7.334 1.300 1.00 0.00 H new ATOM 0 HA HIS A 39 1.243 6.078 -0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.723 5.208 1.073 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.852 4.057 0.079 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.670 4.712 -0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.349 6.904 -2.072 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.371 5.856 -2.920 1.00 0.00 H new ATOM 526 N LYS A 40 -0.383 4.739 0.868 1.00 0.00 N ATOM 527 CA LYS A 40 -1.351 3.900 1.564 1.00 0.00 C ATOM 528 C LYS A 40 -2.050 2.954 0.592 1.00 0.00 C ATOM 529 O LYS A 40 -3.164 3.222 0.142 1.00 0.00 O ATOM 530 CB LYS A 40 -2.387 4.768 2.281 1.00 0.00 C ATOM 531 CG LYS A 40 -1.938 5.244 3.652 1.00 0.00 C ATOM 532 CD LYS A 40 -2.802 6.388 4.156 1.00 0.00 C ATOM 533 CE LYS A 40 -2.081 7.205 5.217 1.00 0.00 C ATOM 534 NZ LYS A 40 -1.941 6.454 6.495 1.00 0.00 N ATOM 0 H LYS A 40 -0.725 5.141 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.813 3.303 2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.614 5.635 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.312 4.202 2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.982 4.415 4.358 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.898 5.566 3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.076 7.034 3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.729 5.991 4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.094 7.485 4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.629 8.130 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.445 7.045 7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.884 6.208 6.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.397 5.584 6.328 1.00 0.00 H new ATOM 548 N PHE A 41 -1.389 1.846 0.274 1.00 0.00 N ATOM 549 CA PHE A 41 -1.947 0.860 -0.644 1.00 0.00 C ATOM 550 C PHE A 41 -2.628 -0.271 0.121 1.00 0.00 C ATOM 551 O PHE A 41 -2.009 -0.931 0.957 1.00 0.00 O ATOM 552 CB PHE A 41 -0.849 0.293 -1.547 1.00 0.00 C ATOM 553 CG PHE A 41 0.264 1.264 -1.819 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.162 2.185 -2.849 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.413 1.256 -1.044 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.185 3.078 -3.102 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.439 2.147 -1.292 1.00 0.00 C ATOM 558 CZ PHE A 41 2.325 3.061 -2.321 1.00 0.00 C ATOM 0 H PHE A 41 -0.466 1.608 0.638 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.694 1.358 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.434 -0.602 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.292 -0.015 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.728 2.205 -3.461 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.507 0.545 -0.237 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.094 3.789 -3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.330 2.129 -0.682 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.125 3.761 -2.515 1.00 0.00 H new ATOM 568 N CYS A 42 -3.905 -0.490 -0.171 1.00 0.00 N ATOM 569 CA CYS A 42 -4.672 -1.540 0.489 1.00 0.00 C ATOM 570 C CYS A 42 -4.377 -2.902 -0.134 1.00 0.00 C ATOM 571 O CYS A 42 -3.517 -3.025 -1.006 1.00 0.00 O ATOM 572 CB CYS A 42 -6.170 -1.240 0.400 1.00 0.00 C ATOM 573 SG CYS A 42 -6.727 -0.724 -1.256 1.00 0.00 S ATOM 0 H CYS A 42 -4.431 0.046 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.376 -1.567 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.726 -2.129 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.416 -0.455 1.115 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.300 0.479 -1.502 1.00 0.00 H new ATOM 578 N PHE A 43 -5.098 -3.922 0.319 1.00 0.00 N ATOM 579 CA PHE A 43 -4.914 -5.275 -0.192 1.00 0.00 C ATOM 580 C PHE A 43 -5.122 -5.318 -1.703 1.00 0.00 C ATOM 581 O PHE A 43 -4.268 -5.781 -2.460 1.00 0.00 O ATOM 582 CB PHE A 43 -5.883 -6.239 0.495 1.00 0.00 C ATOM 583 CG PHE A 43 -5.329 -6.855 1.748 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.533 -6.113 2.606 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.604 -8.174 2.068 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.021 -6.677 3.759 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.095 -8.744 3.220 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.303 -7.994 4.067 1.00 0.00 C ATOM 0 H PHE A 43 -5.815 -3.837 1.039 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.891 -5.583 0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.802 -5.706 0.738 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.150 -7.032 -0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.310 -5.083 2.371 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.224 -8.765 1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.401 -6.089 4.419 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.316 -9.774 3.457 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.905 -8.436 4.968 1.00 0.00 H new ATOM 598 N PRO A 44 -6.285 -4.825 -2.154 1.00 0.00 N ATOM 599 CA PRO A 44 -6.634 -4.796 -3.578 1.00 0.00 C ATOM 600 C PRO A 44 -5.793 -3.793 -4.360 1.00 0.00 C ATOM 601 O PRO A 44 -6.179 -3.356 -5.445 1.00 0.00 O ATOM 602 CB PRO A 44 -8.105 -4.372 -3.574 1.00 0.00 C ATOM 603 CG PRO A 44 -8.278 -3.616 -2.302 1.00 0.00 C ATOM 604 CD PRO A 44 -7.350 -4.258 -1.309 1.00 0.00 C ATOM 0 HA PRO A 44 -6.454 -5.756 -4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.340 -3.751 -4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.767 -5.237 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.035 -2.562 -2.438 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.311 -3.663 -1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.955 -3.531 -0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.855 -5.029 -0.727 1.00 0.00 H new ATOM 612 N CYS A 45 -4.642 -3.431 -3.803 1.00 0.00 N ATOM 613 CA CYS A 45 -3.746 -2.479 -4.448 1.00 0.00 C ATOM 614 C CYS A 45 -2.325 -3.033 -4.521 1.00 0.00 C ATOM 615 O CYS A 45 -1.569 -2.712 -5.437 1.00 0.00 O ATOM 616 CB CYS A 45 -3.749 -1.150 -3.691 1.00 0.00 C ATOM 617 SG CYS A 45 -4.959 0.060 -4.317 1.00 0.00 S ATOM 0 H CYS A 45 -4.308 -3.783 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.105 -2.311 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.956 -1.344 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.752 -0.712 -3.744 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.095 1.024 -3.455 1.00 0.00 H new ATOM 622 N SER A 46 -1.971 -3.866 -3.548 1.00 0.00 N ATOM 623 CA SER A 46 -0.641 -4.462 -3.499 1.00 0.00 C ATOM 624 C SER A 46 -0.554 -5.674 -4.422 1.00 0.00 C ATOM 625 O SER A 46 0.437 -5.860 -5.128 1.00 0.00 O ATOM 626 CB SER A 46 -0.295 -4.872 -2.066 1.00 0.00 C ATOM 627 OG SER A 46 0.351 -3.816 -1.375 1.00 0.00 O ATOM 0 H SER A 46 -2.586 -4.144 -2.783 1.00 0.00 H new ATOM 0 HA SER A 46 0.077 -3.716 -3.839 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.204 -5.155 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.351 -5.750 -2.081 1.00 0.00 H new ATOM 0 HG SER A 46 -0.320 -3.258 -0.929 1.00 0.00 H new ATOM 633 N ARG A 47 -1.598 -6.495 -4.409 1.00 0.00 N ATOM 634 CA ARG A 47 -1.641 -7.690 -5.243 1.00 0.00 C ATOM 635 C ARG A 47 -1.326 -7.350 -6.697 1.00 0.00 C ATOM 636 O ARG A 47 -0.346 -7.837 -7.260 1.00 0.00 O ATOM 637 CB ARG A 47 -3.016 -8.354 -5.150 1.00 0.00 C ATOM 638 CG ARG A 47 -3.455 -8.648 -3.725 1.00 0.00 C ATOM 639 CD ARG A 47 -4.934 -8.996 -3.659 1.00 0.00 C ATOM 640 NE ARG A 47 -5.237 -10.236 -4.369 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.434 -10.524 -4.867 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.435 -9.665 -4.732 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.632 -11.672 -5.501 1.00 0.00 N ATOM 0 H ARG A 47 -2.426 -6.355 -3.830 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.884 -8.384 -4.878 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.755 -7.707 -5.623 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.999 -9.286 -5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.867 -9.474 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.256 -7.781 -3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.238 -9.092 -2.617 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.518 -8.181 -4.087 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.488 -10.918 -4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.286 -8.781 -4.245 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.354 -9.888 -5.115 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.864 -12.335 -5.607 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.552 -11.892 -5.883 1.00 0.00 H new ATOM 657 N GLU A 48 -2.164 -6.511 -7.298 1.00 0.00 N ATOM 658 CA GLU A 48 -1.975 -6.107 -8.687 1.00 0.00 C ATOM 659 C GLU A 48 -0.515 -5.752 -8.956 1.00 0.00 C ATOM 660 O GLU A 48 -0.051 -5.811 -10.095 1.00 0.00 O ATOM 661 CB GLU A 48 -2.872 -4.913 -9.021 1.00 0.00 C ATOM 662 CG GLU A 48 -4.348 -5.263 -9.093 1.00 0.00 C ATOM 663 CD GLU A 48 -5.147 -4.258 -9.901 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.828 -4.069 -11.093 1.00 0.00 O ATOM 665 OE2 GLU A 48 -6.089 -3.660 -9.340 1.00 0.00 O ATOM 0 H GLU A 48 -2.980 -6.098 -6.846 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.250 -6.948 -9.324 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.727 -4.138 -8.268 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.560 -4.491 -9.976 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.462 -6.252 -9.536 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.754 -5.317 -8.083 1.00 0.00 H new ATOM 672 N SER A 49 0.202 -5.383 -7.900 1.00 0.00 N ATOM 673 CA SER A 49 1.608 -5.014 -8.022 1.00 0.00 C ATOM 674 C SER A 49 2.506 -6.237 -7.865 1.00 0.00 C ATOM 675 O SER A 49 3.548 -6.342 -8.513 1.00 0.00 O ATOM 676 CB SER A 49 1.973 -3.961 -6.974 1.00 0.00 C ATOM 677 OG SER A 49 1.246 -2.762 -7.181 1.00 0.00 O ATOM 0 H SER A 49 -0.167 -5.331 -6.950 1.00 0.00 H new ATOM 0 HA SER A 49 1.764 -4.596 -9.017 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.765 -4.349 -5.977 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.042 -3.754 -7.019 1.00 0.00 H new ATOM 0 HG SER A 49 0.414 -2.791 -6.664 1.00 0.00 H new ATOM 683 N ILE A 50 2.095 -7.158 -7.001 1.00 0.00 N ATOM 684 CA ILE A 50 2.861 -8.374 -6.759 1.00 0.00 C ATOM 685 C ILE A 50 2.887 -9.263 -7.997 1.00 0.00 C ATOM 686 O ILE A 50 3.863 -9.970 -8.249 1.00 0.00 O ATOM 687 CB ILE A 50 2.286 -9.177 -5.577 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.334 -8.343 -4.295 1.00 0.00 C ATOM 689 CG2 ILE A 50 3.052 -10.479 -5.398 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.663 -9.010 -3.114 1.00 0.00 C ATOM 0 H ILE A 50 1.236 -7.085 -6.457 1.00 0.00 H new ATOM 0 HA ILE A 50 3.877 -8.063 -6.516 1.00 0.00 H new ATOM 0 HB ILE A 50 1.245 -9.418 -5.793 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.375 -8.138 -4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.855 -7.381 -4.479 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.634 -11.035 -4.559 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.971 -11.077 -6.306 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.101 -10.260 -5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.736 -8.362 -2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.613 -9.190 -3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.156 -9.959 -2.904 1.00 0.00 H new ATOM 702 N LYS A 51 1.807 -9.222 -8.771 1.00 0.00 N ATOM 703 CA LYS A 51 1.705 -10.021 -9.986 1.00 0.00 C ATOM 704 C LYS A 51 2.391 -9.322 -11.156 1.00 0.00 C ATOM 705 O LYS A 51 3.134 -9.945 -11.914 1.00 0.00 O ATOM 706 CB LYS A 51 0.236 -10.284 -10.326 1.00 0.00 C ATOM 707 CG LYS A 51 -0.540 -10.944 -9.200 1.00 0.00 C ATOM 708 CD LYS A 51 -1.660 -11.822 -9.733 1.00 0.00 C ATOM 709 CE LYS A 51 -2.795 -11.949 -8.729 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.549 -13.221 -8.902 1.00 0.00 N ATOM 0 H LYS A 51 0.990 -8.643 -8.578 1.00 0.00 H new ATOM 0 HA LYS A 51 2.207 -10.972 -9.809 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.244 -9.339 -10.582 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.185 -10.917 -11.212 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.138 -11.545 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.957 -10.178 -8.547 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.041 -11.402 -10.664 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.268 -12.812 -9.967 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.392 -11.900 -7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.476 -11.105 -8.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.314 -13.269 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.955 -13.256 -9.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.905 -14.027 -8.769 1.00 0.00 H new ATOM 724 N ALA A 52 2.137 -8.025 -11.296 1.00 0.00 N ATOM 725 CA ALA A 52 2.733 -7.242 -12.371 1.00 0.00 C ATOM 726 C ALA A 52 4.255 -7.240 -12.270 1.00 0.00 C ATOM 727 O ALA A 52 4.950 -7.529 -13.243 1.00 0.00 O ATOM 728 CB ALA A 52 2.199 -5.818 -12.344 1.00 0.00 C ATOM 0 H ALA A 52 1.523 -7.495 -10.678 1.00 0.00 H new ATOM 0 HA ALA A 52 2.459 -7.704 -13.319 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.652 -5.244 -13.152 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.117 -5.833 -12.472 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.445 -5.355 -11.388 1.00 0.00 H new ATOM 734 N GLN A 53 4.765 -6.912 -11.087 1.00 0.00 N ATOM 735 CA GLN A 53 6.205 -6.871 -10.861 1.00 0.00 C ATOM 736 C GLN A 53 6.791 -8.279 -10.835 1.00 0.00 C ATOM 737 O GLN A 53 7.689 -8.603 -11.612 1.00 0.00 O ATOM 738 CB GLN A 53 6.516 -6.151 -9.548 1.00 0.00 C ATOM 739 CG GLN A 53 6.419 -4.638 -9.646 1.00 0.00 C ATOM 740 CD GLN A 53 6.344 -3.968 -8.288 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.317 -3.375 -7.821 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.186 -4.060 -7.645 1.00 0.00 N ATOM 0 H GLN A 53 4.203 -6.671 -10.271 1.00 0.00 H new ATOM 0 HA GLN A 53 6.662 -6.322 -11.684 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.828 -6.502 -8.779 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.521 -6.422 -9.224 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.285 -4.257 -10.188 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.536 -4.371 -10.228 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.405 -4.561 -8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.077 -3.630 -6.727 1.00 0.00 H new ATOM 751 N GLY A 54 6.278 -9.112 -9.935 1.00 0.00 N ATOM 752 CA GLY A 54 6.764 -10.475 -9.824 1.00 0.00 C ATOM 753 C GLY A 54 6.084 -11.244 -8.709 1.00 0.00 C ATOM 754 O GLY A 54 6.508 -11.183 -7.555 1.00 0.00 O ATOM 0 H GLY A 54 5.535 -8.867 -9.281 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.603 -10.993 -10.769 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.840 -10.461 -9.648 1.00 0.00 H new ATOM 758 N ALA A 55 5.024 -11.968 -9.053 1.00 0.00 N ATOM 759 CA ALA A 55 4.284 -12.753 -8.072 1.00 0.00 C ATOM 760 C ALA A 55 5.208 -13.702 -7.317 1.00 0.00 C ATOM 761 O ALA A 55 5.094 -13.862 -6.102 1.00 0.00 O ATOM 762 CB ALA A 55 3.166 -13.530 -8.752 1.00 0.00 C ATOM 0 H ALA A 55 4.658 -12.027 -10.003 1.00 0.00 H new ATOM 0 HA ALA A 55 3.845 -12.065 -7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.622 -14.111 -8.008 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.483 -12.834 -9.239 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.591 -14.202 -9.497 1.00 0.00 H new ATOM 768 N THR A 56 6.124 -14.332 -8.046 1.00 0.00 N ATOM 769 CA THR A 56 7.067 -15.268 -7.446 1.00 0.00 C ATOM 770 C THR A 56 8.355 -14.563 -7.036 1.00 0.00 C ATOM 771 O THR A 56 8.935 -14.865 -5.995 1.00 0.00 O ATOM 772 CB THR A 56 7.409 -16.418 -8.412 1.00 0.00 C ATOM 773 OG1 THR A 56 6.207 -17.031 -8.889 1.00 0.00 O ATOM 774 CG2 THR A 56 8.279 -17.460 -7.726 1.00 0.00 C ATOM 0 H THR A 56 6.233 -14.211 -9.053 1.00 0.00 H new ATOM 0 HA THR A 56 6.584 -15.680 -6.560 1.00 0.00 H new ATOM 0 HB THR A 56 7.963 -16.003 -9.254 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.433 -17.760 -9.504 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.508 -18.262 -8.428 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.207 -16.996 -7.391 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.747 -17.870 -6.867 1.00 0.00 H new ATOM 782 N GLY A 57 8.798 -13.620 -7.863 1.00 0.00 N ATOM 783 CA GLY A 57 10.015 -12.887 -7.569 1.00 0.00 C ATOM 784 C GLY A 57 9.798 -11.791 -6.544 1.00 0.00 C ATOM 785 O GLY A 57 8.936 -11.909 -5.674 1.00 0.00 O ATOM 0 H GLY A 57 8.335 -13.351 -8.731 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.773 -13.579 -7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.403 -12.449 -8.489 1.00 0.00 H new ATOM 789 N GLU A 58 10.583 -10.723 -6.647 1.00 0.00 N ATOM 790 CA GLU A 58 10.473 -9.603 -5.720 1.00 0.00 C ATOM 791 C GLU A 58 9.347 -8.660 -6.136 1.00 0.00 C ATOM 792 O GLU A 58 8.773 -8.800 -7.216 1.00 0.00 O ATOM 793 CB GLU A 58 11.795 -8.837 -5.651 1.00 0.00 C ATOM 794 CG GLU A 58 12.240 -8.270 -6.989 1.00 0.00 C ATOM 795 CD GLU A 58 13.743 -8.080 -7.071 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.336 -7.615 -6.076 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.324 -8.395 -8.130 1.00 0.00 O ATOM 0 H GLU A 58 11.301 -10.610 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 58 10.242 -10.004 -4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.696 -8.021 -4.935 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.571 -9.502 -5.271 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.918 -8.938 -7.788 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.747 -7.312 -7.156 1.00 0.00 H new ATOM 804 N VAL A 59 9.038 -7.699 -5.271 1.00 0.00 N ATOM 805 CA VAL A 59 7.982 -6.733 -5.548 1.00 0.00 C ATOM 806 C VAL A 59 8.249 -5.410 -4.839 1.00 0.00 C ATOM 807 O VAL A 59 8.110 -5.308 -3.620 1.00 0.00 O ATOM 808 CB VAL A 59 6.604 -7.266 -5.114 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.538 -6.194 -5.284 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.245 -8.517 -5.903 1.00 0.00 C ATOM 0 H VAL A 59 9.504 -7.569 -4.373 1.00 0.00 H new ATOM 0 HA VAL A 59 7.977 -6.571 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 59 6.652 -7.531 -4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.571 -6.589 -4.972 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.791 -5.329 -4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.487 -5.894 -6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.268 -8.881 -5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.214 -8.280 -6.966 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.995 -9.287 -5.724 1.00 0.00 H new ATOM 820 N TYR A 60 8.631 -4.398 -5.611 1.00 0.00 N ATOM 821 CA TYR A 60 8.919 -3.081 -5.057 1.00 0.00 C ATOM 822 C TYR A 60 7.631 -2.306 -4.795 1.00 0.00 C ATOM 823 O TYR A 60 6.543 -2.742 -5.172 1.00 0.00 O ATOM 824 CB TYR A 60 9.819 -2.290 -6.008 1.00 0.00 C ATOM 825 CG TYR A 60 11.237 -2.808 -6.071 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.496 -4.159 -6.270 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.319 -1.948 -5.931 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.790 -4.638 -6.327 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.617 -2.418 -5.989 1.00 0.00 C ATOM 830 CZ TYR A 60 13.848 -3.763 -6.187 1.00 0.00 C ATOM 831 OH TYR A 60 15.139 -4.235 -6.243 1.00 0.00 O ATOM 0 H TYR A 60 8.748 -4.465 -6.622 1.00 0.00 H new ATOM 0 HA TYR A 60 9.437 -3.220 -4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.387 -2.315 -7.008 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.836 -1.246 -5.694 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.671 -4.846 -6.382 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.143 -0.894 -5.774 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.973 -5.691 -6.480 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.447 -1.735 -5.880 1.00 0.00 H new ATOM 0 HH TYR A 60 15.765 -3.490 -6.128 1.00 0.00 H new ATOM 841 N CYS A 61 7.763 -1.153 -4.147 1.00 0.00 N ATOM 842 CA CYS A 61 6.611 -0.316 -3.834 1.00 0.00 C ATOM 843 C CYS A 61 5.574 -0.376 -4.952 1.00 0.00 C ATOM 844 O CYS A 61 5.895 -0.276 -6.136 1.00 0.00 O ATOM 845 CB CYS A 61 7.053 1.132 -3.611 1.00 0.00 C ATOM 846 SG CYS A 61 5.853 2.141 -2.684 1.00 0.00 S ATOM 0 H CYS A 61 8.656 -0.777 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 61 6.155 -0.696 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 61 8.002 1.132 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.233 1.599 -4.579 1.00 0.00 H new ATOM 0 HG CYS A 61 6.340 2.429 -1.514 1.00 0.00 H new ATOM 851 N PRO A 62 4.300 -0.544 -4.568 1.00 0.00 N ATOM 852 CA PRO A 62 3.190 -0.621 -5.522 1.00 0.00 C ATOM 853 C PRO A 62 2.913 0.718 -6.198 1.00 0.00 C ATOM 854 O PRO A 62 1.969 0.846 -6.978 1.00 0.00 O ATOM 855 CB PRO A 62 2.002 -1.036 -4.651 1.00 0.00 C ATOM 856 CG PRO A 62 2.350 -0.559 -3.283 1.00 0.00 C ATOM 857 CD PRO A 62 3.845 -0.671 -3.173 1.00 0.00 C ATOM 0 HA PRO A 62 3.400 -1.313 -6.337 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.075 -0.584 -5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.856 -2.116 -4.669 1.00 0.00 H new ATOM 0 HG2 PRO A 62 2.024 0.470 -3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.856 -1.163 -2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.261 0.114 -2.541 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.146 -1.624 -2.737 1.00 0.00 H new ATOM 865 N SER A 63 3.741 1.712 -5.895 1.00 0.00 N ATOM 866 CA SER A 63 3.583 3.042 -6.471 1.00 0.00 C ATOM 867 C SER A 63 4.505 3.226 -7.672 1.00 0.00 C ATOM 868 O SER A 63 4.211 4.001 -8.581 1.00 0.00 O ATOM 869 CB SER A 63 3.876 4.114 -5.419 1.00 0.00 C ATOM 870 OG SER A 63 5.271 4.274 -5.229 1.00 0.00 O ATOM 0 H SER A 63 4.529 1.621 -5.253 1.00 0.00 H new ATOM 0 HA SER A 63 2.551 3.146 -6.808 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.437 5.062 -5.729 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.406 3.839 -4.475 1.00 0.00 H new ATOM 0 HG SER A 63 5.567 3.706 -4.487 1.00 0.00 H new ATOM 876 N GLY A 64 5.624 2.508 -7.668 1.00 0.00 N ATOM 877 CA GLY A 64 6.573 2.606 -8.762 1.00 0.00 C ATOM 878 C GLY A 64 7.705 3.568 -8.462 1.00 0.00 C ATOM 879 O GLY A 64 8.300 4.140 -9.375 1.00 0.00 O ATOM 0 H GLY A 64 5.890 1.860 -6.927 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.985 1.619 -8.971 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.052 2.932 -9.663 1.00 0.00 H new ATOM 883 N GLU A 65 8.003 3.748 -7.179 1.00 0.00 N ATOM 884 CA GLU A 65 9.070 4.650 -6.762 1.00 0.00 C ATOM 885 C GLU A 65 10.247 3.869 -6.184 1.00 0.00 C ATOM 886 O GLU A 65 11.369 4.372 -6.119 1.00 0.00 O ATOM 887 CB GLU A 65 8.549 5.649 -5.728 1.00 0.00 C ATOM 888 CG GLU A 65 7.488 6.590 -6.271 1.00 0.00 C ATOM 889 CD GLU A 65 7.296 7.818 -5.402 1.00 0.00 C ATOM 890 OE1 GLU A 65 7.544 7.726 -4.181 1.00 0.00 O ATOM 891 OE2 GLU A 65 6.897 8.871 -5.942 1.00 0.00 O ATOM 0 H GLU A 65 7.521 3.281 -6.411 1.00 0.00 H new ATOM 0 HA GLU A 65 9.414 5.195 -7.641 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.137 5.100 -4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.385 6.237 -5.350 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.766 6.902 -7.278 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.541 6.056 -6.352 1.00 0.00 H new ATOM 898 N LYS A 66 9.983 2.636 -5.765 1.00 0.00 N ATOM 899 CA LYS A 66 11.018 1.784 -5.192 1.00 0.00 C ATOM 900 C LYS A 66 11.529 2.358 -3.874 1.00 0.00 C ATOM 901 O LYS A 66 12.734 2.388 -3.623 1.00 0.00 O ATOM 902 CB LYS A 66 12.180 1.627 -6.176 1.00 0.00 C ATOM 903 CG LYS A 66 11.759 1.094 -7.535 1.00 0.00 C ATOM 904 CD LYS A 66 12.900 1.154 -8.536 1.00 0.00 C ATOM 905 CE LYS A 66 13.916 0.049 -8.289 1.00 0.00 C ATOM 906 NZ LYS A 66 14.985 0.478 -7.344 1.00 0.00 N ATOM 0 H LYS A 66 9.060 2.204 -5.812 1.00 0.00 H new ATOM 0 HA LYS A 66 10.580 0.805 -4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.666 2.594 -6.309 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.922 0.954 -5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.417 0.064 -7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.915 1.674 -7.909 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.503 1.066 -9.547 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.393 2.124 -8.470 1.00 0.00 H new ATOM 0 HE2 LYS A 66 13.408 -0.828 -7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.366 -0.248 -9.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.895 0.070 -7.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.054 1.516 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.753 0.148 -6.385 1.00 0.00 H new ATOM 920 N CYS A 67 10.604 2.813 -3.035 1.00 0.00 N ATOM 921 CA CYS A 67 10.960 3.385 -1.742 1.00 0.00 C ATOM 922 C CYS A 67 11.815 2.414 -0.934 1.00 0.00 C ATOM 923 O CYS A 67 11.388 1.314 -0.584 1.00 0.00 O ATOM 924 CB CYS A 67 9.698 3.746 -0.956 1.00 0.00 C ATOM 925 SG CYS A 67 8.436 4.621 -1.937 1.00 0.00 S ATOM 0 H CYS A 67 9.602 2.797 -3.228 1.00 0.00 H new ATOM 0 HA CYS A 67 11.540 4.290 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.260 2.833 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.978 4.368 -0.106 1.00 0.00 H new ATOM 0 HG CYS A 67 7.478 3.798 -2.245 1.00 0.00 H new ATOM 930 N PRO A 68 13.054 2.829 -0.629 1.00 0.00 N ATOM 931 CA PRO A 68 13.995 2.012 0.142 1.00 0.00 C ATOM 932 C PRO A 68 13.579 1.869 1.601 1.00 0.00 C ATOM 933 O PRO A 68 13.061 2.810 2.205 1.00 0.00 O ATOM 934 CB PRO A 68 15.310 2.789 0.035 1.00 0.00 C ATOM 935 CG PRO A 68 14.897 4.200 -0.207 1.00 0.00 C ATOM 936 CD PRO A 68 13.630 4.129 -1.014 1.00 0.00 C ATOM 0 HA PRO A 68 14.054 0.992 -0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.898 2.700 0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.928 2.412 -0.780 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.731 4.725 0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.672 4.747 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.956 4.953 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.832 4.178 -2.084 1.00 0.00 H new ATOM 944 N LEU A 69 13.807 0.688 2.164 1.00 0.00 N ATOM 945 CA LEU A 69 13.456 0.421 3.554 1.00 0.00 C ATOM 946 C LEU A 69 13.902 1.566 4.458 1.00 0.00 C ATOM 947 O LEU A 69 15.043 2.023 4.381 1.00 0.00 O ATOM 948 CB LEU A 69 14.092 -0.889 4.020 1.00 0.00 C ATOM 949 CG LEU A 69 13.254 -2.152 3.819 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.149 -3.377 3.722 1.00 0.00 C ATOM 951 CD2 LEU A 69 12.250 -2.311 4.951 1.00 0.00 C ATOM 0 H LEU A 69 14.234 -0.101 1.679 1.00 0.00 H new ATOM 0 HA LEU A 69 12.371 0.333 3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.038 -1.017 3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.327 -0.798 5.080 1.00 0.00 H new ATOM 0 HG LEU A 69 12.704 -2.055 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.535 -4.266 3.579 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.828 -3.265 2.877 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.727 -3.479 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.662 -3.215 4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.781 -2.386 5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.587 -1.446 4.973 1.00 0.00 H new ATOM 1041 N TRP A 76 11.910 -2.790 0.239 1.00 0.00 N ATOM 1042 CA TRP A 76 11.078 -3.838 0.820 1.00 0.00 C ATOM 1043 C TRP A 76 10.343 -4.614 -0.267 1.00 0.00 C ATOM 1044 O TRP A 76 9.465 -4.076 -0.941 1.00 0.00 O ATOM 1045 CB TRP A 76 10.072 -3.233 1.801 1.00 0.00 C ATOM 1046 CG TRP A 76 9.388 -2.009 1.271 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.890 -0.739 1.237 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.076 -1.939 0.702 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.969 0.116 0.681 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.849 -0.596 0.343 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.072 -2.880 0.458 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.659 -0.174 -0.244 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.892 -2.460 -0.125 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.693 -1.116 -0.471 1.00 0.00 C ATOM 0 HA TRP A 76 11.728 -4.529 1.357 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.320 -3.983 2.048 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.586 -2.980 2.728 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.867 -0.449 1.595 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.099 1.118 0.543 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.216 -3.918 0.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.504 0.861 -0.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.110 -3.179 -0.317 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.759 -0.819 -0.925 1.00 0.00 H new ATOM 1065 N ALA A 77 10.707 -5.882 -0.432 1.00 0.00 N ATOM 1066 CA ALA A 77 10.079 -6.732 -1.436 1.00 0.00 C ATOM 1067 C ALA A 77 9.224 -7.812 -0.783 1.00 0.00 C ATOM 1068 O ALA A 77 9.715 -8.609 0.017 1.00 0.00 O ATOM 1069 CB ALA A 77 11.138 -7.363 -2.329 1.00 0.00 C ATOM 0 H ALA A 77 11.433 -6.343 0.117 1.00 0.00 H new ATOM 0 HA ALA A 77 9.426 -6.109 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.656 -7.995 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.705 -6.579 -2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.813 -7.967 -1.722 1.00 0.00 H new ATOM 1075 N PHE A 78 7.941 -7.834 -1.129 1.00 0.00 N ATOM 1076 CA PHE A 78 7.016 -8.815 -0.575 1.00 0.00 C ATOM 1077 C PHE A 78 7.628 -10.213 -0.597 1.00 0.00 C ATOM 1078 O PHE A 78 8.212 -10.630 -1.596 1.00 0.00 O ATOM 1079 CB PHE A 78 5.702 -8.810 -1.360 1.00 0.00 C ATOM 1080 CG PHE A 78 4.829 -7.626 -1.059 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.416 -7.365 0.237 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.421 -6.774 -2.073 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.612 -6.276 0.517 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.617 -5.683 -1.799 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.212 -5.434 -0.502 1.00 0.00 C ATOM 0 H PHE A 78 7.518 -7.183 -1.791 1.00 0.00 H new ATOM 0 HA PHE A 78 6.814 -8.541 0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.925 -8.825 -2.427 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.151 -9.724 -1.137 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.726 -8.020 1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.735 -6.964 -3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.297 -6.084 1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.306 -5.026 -2.598 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.584 -4.583 -0.285 1.00 0.00 H new ATOM 1095 N MET A 79 7.491 -10.929 0.514 1.00 0.00 N ATOM 1096 CA MET A 79 8.031 -12.280 0.623 1.00 0.00 C ATOM 1097 C MET A 79 6.908 -13.311 0.673 1.00 0.00 C ATOM 1098 O MET A 79 5.752 -12.971 0.920 1.00 0.00 O ATOM 1099 CB MET A 79 8.908 -12.403 1.870 1.00 0.00 C ATOM 1100 CG MET A 79 8.116 -12.451 3.167 1.00 0.00 C ATOM 1101 SD MET A 79 7.837 -10.815 3.871 1.00 0.00 S ATOM 1102 CE MET A 79 8.853 -10.902 5.343 1.00 0.00 C ATOM 0 H MET A 79 7.011 -10.597 1.351 1.00 0.00 H new ATOM 0 HA MET A 79 8.640 -12.474 -0.260 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.514 -13.305 1.790 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.596 -11.559 1.905 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.155 -12.932 2.984 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.649 -13.068 3.891 1.00 0.00 H new ATOM 0 HE1 MET A 79 8.785 -9.960 5.888 1.00 0.00 H new ATOM 0 HE2 MET A 79 8.503 -11.715 5.979 1.00 0.00 H new ATOM 0 HE3 MET A 79 9.890 -11.083 5.059 1.00 0.00 H new ATOM 1112 N GLN A 80 7.257 -14.572 0.436 1.00 0.00 N ATOM 1113 CA GLN A 80 6.278 -15.652 0.454 1.00 0.00 C ATOM 1114 C GLN A 80 5.190 -15.383 1.489 1.00 0.00 C ATOM 1115 O GLN A 80 4.004 -15.570 1.221 1.00 0.00 O ATOM 1116 CB GLN A 80 6.963 -16.986 0.751 1.00 0.00 C ATOM 1117 CG GLN A 80 7.830 -17.493 -0.391 1.00 0.00 C ATOM 1118 CD GLN A 80 7.026 -18.201 -1.463 1.00 0.00 C ATOM 1119 OE1 GLN A 80 6.849 -19.419 -1.421 1.00 0.00 O ATOM 1120 NE2 GLN A 80 6.533 -17.439 -2.433 1.00 0.00 N ATOM 0 H GLN A 80 8.210 -14.870 0.229 1.00 0.00 H new ATOM 0 HA GLN A 80 5.813 -15.703 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.579 -16.878 1.643 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.202 -17.733 0.978 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.364 -16.654 -0.837 1.00 0.00 H new ATOM 0 HG3 GLN A 80 8.582 -18.176 0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 80 6.704 -16.433 -2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 80 5.983 -17.859 -3.182 1.00 0.00 H new ATOM 1129 N GLY A 81 5.603 -14.944 2.674 1.00 0.00 N ATOM 1130 CA GLY A 81 4.652 -14.658 3.732 1.00 0.00 C ATOM 1131 C GLY A 81 3.577 -13.681 3.296 1.00 0.00 C ATOM 1132 O GLY A 81 2.452 -14.079 2.999 1.00 0.00 O ATOM 0 H GLY A 81 6.579 -14.781 2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 81 4.184 -15.587 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 81 5.182 -14.250 4.593 1.00 0.00 H new ATOM 1136 N GLU A 82 3.925 -12.398 3.261 1.00 0.00 N ATOM 1137 CA GLU A 82 2.980 -11.362 2.861 1.00 0.00 C ATOM 1138 C GLU A 82 2.382 -11.670 1.492 1.00 0.00 C ATOM 1139 O GLU A 82 1.162 -11.685 1.325 1.00 0.00 O ATOM 1140 CB GLU A 82 3.669 -9.996 2.834 1.00 0.00 C ATOM 1141 CG GLU A 82 2.729 -8.835 3.111 1.00 0.00 C ATOM 1142 CD GLU A 82 3.449 -7.622 3.667 1.00 0.00 C ATOM 1143 OE1 GLU A 82 4.555 -7.312 3.176 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.908 -6.982 4.593 1.00 0.00 O ATOM 0 H GLU A 82 4.853 -12.052 3.504 1.00 0.00 H new ATOM 0 HA GLU A 82 2.173 -11.340 3.593 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.470 -9.988 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 82 4.133 -9.852 1.858 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.218 -8.558 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.962 -9.153 3.817 1.00 0.00 H new ATOM 1151 N ILE A 83 3.249 -11.915 0.515 1.00 0.00 N ATOM 1152 CA ILE A 83 2.807 -12.223 -0.839 1.00 0.00 C ATOM 1153 C ILE A 83 1.543 -13.075 -0.824 1.00 0.00 C ATOM 1154 O ILE A 83 0.666 -12.917 -1.672 1.00 0.00 O ATOM 1155 CB ILE A 83 3.901 -12.960 -1.634 1.00 0.00 C ATOM 1156 CG1 ILE A 83 5.115 -12.051 -1.838 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.355 -13.432 -2.974 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.257 -12.723 -2.567 1.00 0.00 C ATOM 0 H ILE A 83 4.262 -11.906 0.636 1.00 0.00 H new ATOM 0 HA ILE A 83 2.594 -11.271 -1.326 1.00 0.00 H new ATOM 0 HB ILE A 83 4.217 -13.834 -1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.807 -11.168 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.468 -11.706 -0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.140 -13.951 -3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.519 -14.111 -2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.015 -12.572 -3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.083 -12.020 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.592 -13.590 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.921 -13.044 -3.553 1.00 0.00 H new ATOM 1170 N ALA A 84 1.457 -13.979 0.147 1.00 0.00 N ATOM 1171 CA ALA A 84 0.298 -14.854 0.275 1.00 0.00 C ATOM 1172 C ALA A 84 -0.781 -14.213 1.142 1.00 0.00 C ATOM 1173 O ALA A 84 -1.967 -14.268 0.817 1.00 0.00 O ATOM 1174 CB ALA A 84 0.714 -16.198 0.854 1.00 0.00 C ATOM 0 H ALA A 84 2.176 -14.124 0.856 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.119 -15.012 -0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.161 -16.842 0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.444 -16.668 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 84 1.158 -16.048 1.838 1.00 0.00 H new ATOM 1180 N THR A 85 -0.362 -13.606 2.247 1.00 0.00 N ATOM 1181 CA THR A 85 -1.292 -12.956 3.162 1.00 0.00 C ATOM 1182 C THR A 85 -2.181 -11.960 2.426 1.00 0.00 C ATOM 1183 O THR A 85 -3.397 -11.940 2.618 1.00 0.00 O ATOM 1184 CB THR A 85 -0.548 -12.224 4.294 1.00 0.00 C ATOM 1185 OG1 THR A 85 0.062 -13.174 5.175 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.499 -11.334 5.080 1.00 0.00 C ATOM 0 H THR A 85 0.616 -13.551 2.531 1.00 0.00 H new ATOM 0 HA THR A 85 -1.911 -13.742 3.594 1.00 0.00 H new ATOM 0 HB THR A 85 0.223 -11.598 3.846 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.534 -12.700 5.891 1.00 0.00 H new ATOM 0 HG21 THR A 85 -0.951 -10.827 5.874 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.939 -10.593 4.413 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.290 -11.943 5.517 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.568 -11.136 1.584 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.305 -10.139 0.818 1.00 0.00 C ATOM 1196 C ILE A 86 -3.118 -10.792 -0.295 1.00 0.00 C ATOM 1197 O ILE A 86 -4.343 -10.667 -0.339 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.360 -9.091 0.201 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.616 -8.332 1.303 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.141 -8.127 -0.679 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.577 -7.551 0.798 1.00 0.00 C ATOM 0 H ILE A 86 -0.562 -11.139 1.415 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.980 -9.642 1.514 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.626 -9.605 -0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.308 -7.647 1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.282 -9.042 2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.460 -7.392 -1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.629 -8.681 -1.481 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -2.895 -7.616 -0.080 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.056 -7.038 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 86 1.289 -8.234 0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.247 -6.817 0.063 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.430 -11.489 -1.192 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.088 -12.164 -2.305 1.00 0.00 C ATOM 1215 C LEU A 87 -4.354 -12.875 -1.839 1.00 0.00 C ATOM 1216 O LEU A 87 -5.414 -12.741 -2.450 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.134 -13.168 -2.954 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.103 -12.587 -3.922 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.160 -13.674 -4.413 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.797 -11.910 -5.095 1.00 0.00 C ATOM 0 H LEU A 87 -1.416 -11.602 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.367 -11.410 -3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.602 -13.697 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.728 -13.909 -3.489 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.515 -11.838 -3.391 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.567 -13.242 -5.101 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.362 -14.114 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.732 -14.446 -4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.049 -11.502 -5.774 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.409 -12.639 -5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.431 -11.103 -4.727 1.00 0.00 H new