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 24:sc= 0.426 USER MOD Set 1.2: A 35 SER OG : rot -138:sc=-0.00372 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.73 K(o=-0.73,f=0.16) USER MOD Set 1.4: A 61 CYS SG : rot 117:sc= -0.793 USER MOD Set 1.5: A 63 SER OG : rot -91:sc= 0.579 USER MOD Set 1.6: A 67 CYS SG : rot 106:sc= -0.213 USER MOD Set 2.1: A 18 CYS SG : rot 15:sc= 1.91 USER MOD Set 2.2: A 21 CYS SG : rot 56:sc= 0.384 USER MOD Set 2.3: A 42 CYS SG : rot 1:sc= -1.13! USER MOD Set 2.4: A 45 CYS SG : rot 168:sc= -0.464! USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= 0.0117 USER MOD Single : A 22 HIS : no HD1:sc= -0.274 X(o=-0.27,f=-0.77) USER MOD Single : A 32 GLN : amide:sc= -0.901! K(o=-0.9!,f=-1.5) 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 80:sc= -0.585 USER MOD Single : A 49 SER OG : rot 89:sc= -0.229 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -8.34! C(o=-8.3!,f=-15!) 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+ -117:sc= 0.00532 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.5) USER MOD Single : A 85 THR OG1 : rot 70:sc= 0.0543 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.350 7.738 3.783 1.00 0.00 N ATOM 184 CA CYS A 17 -7.058 7.285 2.591 1.00 0.00 C ATOM 185 C CYS A 17 -6.084 6.714 1.565 1.00 0.00 C ATOM 186 O CYS A 17 -5.015 7.277 1.326 1.00 0.00 O ATOM 187 CB CYS A 17 -7.850 8.438 1.973 1.00 0.00 C ATOM 188 SG CYS A 17 -9.049 9.194 3.096 1.00 0.00 S ATOM 0 HA CYS A 17 -7.750 6.497 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.152 9.204 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.375 8.072 1.090 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.667 10.160 2.484 1.00 0.00 H new ATOM 194 N CYS A 18 -6.460 5.591 0.961 1.00 0.00 N ATOM 195 CA CYS A 18 -5.621 4.942 -0.038 1.00 0.00 C ATOM 196 C CYS A 18 -5.144 5.945 -1.084 1.00 0.00 C ATOM 197 O CYS A 18 -5.801 6.956 -1.337 1.00 0.00 O ATOM 198 CB CYS A 18 -6.387 3.805 -0.718 1.00 0.00 C ATOM 199 SG CYS A 18 -5.358 2.752 -1.791 1.00 0.00 S ATOM 0 H CYS A 18 -7.341 5.112 1.147 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.748 4.531 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.848 3.183 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.196 4.231 -1.312 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.102 2.971 -1.538 1.00 0.00 H new ATOM 204 N THR A 19 -3.996 5.660 -1.691 1.00 0.00 N ATOM 205 CA THR A 19 -3.431 6.537 -2.708 1.00 0.00 C ATOM 206 C THR A 19 -3.968 6.191 -4.092 1.00 0.00 C ATOM 207 O THR A 19 -4.191 7.075 -4.920 1.00 0.00 O ATOM 208 CB THR A 19 -1.893 6.452 -2.732 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.353 6.998 -1.523 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.327 7.201 -3.929 1.00 0.00 C ATOM 0 H THR A 19 -3.439 4.828 -1.495 1.00 0.00 H new ATOM 0 HA THR A 19 -3.728 7.553 -2.449 1.00 0.00 H new ATOM 0 HB THR A 19 -1.611 5.402 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.412 7.235 -1.663 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.240 7.126 -3.924 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.716 6.764 -4.849 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.619 8.250 -3.873 1.00 0.00 H new ATOM 218 N ILE A 20 -4.176 4.902 -4.336 1.00 0.00 N ATOM 219 CA ILE A 20 -4.690 4.441 -5.620 1.00 0.00 C ATOM 220 C ILE A 20 -6.207 4.581 -5.687 1.00 0.00 C ATOM 221 O ILE A 20 -6.752 5.074 -6.675 1.00 0.00 O ATOM 222 CB ILE A 20 -4.309 2.972 -5.884 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.792 2.834 -6.032 1.00 0.00 C ATOM 224 CG2 ILE A 20 -5.017 2.457 -7.128 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.320 1.399 -6.105 1.00 0.00 C ATOM 0 H ILE A 20 -3.997 4.158 -3.662 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.235 5.069 -6.386 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.628 2.371 -5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.474 3.359 -6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.307 3.325 -5.189 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.738 1.418 -7.302 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.096 2.524 -6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.725 3.060 -7.988 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.235 1.378 -6.209 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.607 0.875 -5.194 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.777 0.909 -6.965 1.00 0.00 H new ATOM 237 N CYS A 21 -6.883 4.146 -4.630 1.00 0.00 N ATOM 238 CA CYS A 21 -8.337 4.223 -4.567 1.00 0.00 C ATOM 239 C CYS A 21 -8.792 5.633 -4.199 1.00 0.00 C ATOM 240 O CYS A 21 -9.846 6.092 -4.638 1.00 0.00 O ATOM 241 CB CYS A 21 -8.879 3.219 -3.547 1.00 0.00 C ATOM 242 SG CYS A 21 -8.362 1.499 -3.852 1.00 0.00 S ATOM 0 H CYS A 21 -6.447 3.736 -3.804 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.731 3.978 -5.553 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.550 3.515 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.968 3.266 -3.550 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.064 1.436 -3.890 1.00 0.00 H new ATOM 247 N HIS A 22 -7.988 6.315 -3.389 1.00 0.00 N ATOM 248 CA HIS A 22 -8.306 7.673 -2.962 1.00 0.00 C ATOM 249 C HIS A 22 -9.596 7.698 -2.149 1.00 0.00 C ATOM 250 O HIS A 22 -10.440 8.575 -2.334 1.00 0.00 O ATOM 251 CB HIS A 22 -8.436 8.594 -4.175 1.00 0.00 C ATOM 252 CG HIS A 22 -7.119 9.058 -4.719 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.862 9.175 -6.069 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.984 9.435 -4.087 1.00 0.00 C ATOM 255 CE1 HIS A 22 -5.625 9.603 -6.244 1.00 0.00 C ATOM 256 NE2 HIS A 22 -5.070 9.769 -5.056 1.00 0.00 N ATOM 0 H HIS A 22 -7.112 5.950 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.492 8.029 -2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.981 8.071 -4.961 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.032 9.464 -3.898 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.826 9.467 -3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.148 9.786 -7.196 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.118 10.093 -4.886 1.00 0.00 H new ATOM 380 N PHE A 30 -4.365 -2.845 5.517 1.00 0.00 N ATOM 381 CA PHE A 30 -3.885 -2.167 4.319 1.00 0.00 C ATOM 382 C PHE A 30 -2.363 -2.061 4.325 1.00 0.00 C ATOM 383 O PHE A 30 -1.741 -1.956 5.382 1.00 0.00 O ATOM 384 CB PHE A 30 -4.504 -0.771 4.215 1.00 0.00 C ATOM 385 CG PHE A 30 -3.885 0.230 5.148 1.00 0.00 C ATOM 386 CD1 PHE A 30 -4.326 0.341 6.457 1.00 0.00 C ATOM 387 CD2 PHE A 30 -2.863 1.059 4.717 1.00 0.00 C ATOM 388 CE1 PHE A 30 -3.758 1.261 7.318 1.00 0.00 C ATOM 389 CE2 PHE A 30 -2.292 1.982 5.573 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.739 2.082 6.876 1.00 0.00 C ATOM 0 HA PHE A 30 -4.186 -2.757 3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.402 -0.412 3.191 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.572 -0.839 4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.122 -0.298 6.808 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.508 0.984 3.700 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.111 1.338 8.336 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.497 2.624 5.223 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.293 2.800 7.548 1.00 0.00 H new ATOM 400 N VAL A 31 -1.769 -2.092 3.136 1.00 0.00 N ATOM 401 CA VAL A 31 -0.320 -1.999 3.004 1.00 0.00 C ATOM 402 C VAL A 31 0.138 -0.545 2.976 1.00 0.00 C ATOM 403 O VAL A 31 -0.201 0.205 2.062 1.00 0.00 O ATOM 404 CB VAL A 31 0.173 -2.705 1.726 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.689 -2.636 1.629 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.306 -4.149 1.698 1.00 0.00 C ATOM 0 H VAL A 31 -2.269 -2.181 2.251 1.00 0.00 H new ATOM 0 HA VAL A 31 0.109 -2.495 3.874 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.246 -2.190 0.862 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.019 -3.140 0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.005 -1.593 1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.132 -3.126 2.496 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.051 -4.633 0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.083 -4.678 2.568 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.396 -4.171 1.717 1.00 0.00 H new ATOM 416 N GLN A 32 0.910 -0.155 3.985 1.00 0.00 N ATOM 417 CA GLN A 32 1.414 1.210 4.076 1.00 0.00 C ATOM 418 C GLN A 32 2.935 1.238 3.959 1.00 0.00 C ATOM 419 O GLN A 32 3.633 0.470 4.622 1.00 0.00 O ATOM 420 CB GLN A 32 0.981 1.849 5.397 1.00 0.00 C ATOM 421 CG GLN A 32 0.781 3.354 5.308 1.00 0.00 C ATOM 422 CD GLN A 32 2.055 4.129 5.583 1.00 0.00 C ATOM 423 OE1 GLN A 32 2.736 3.892 6.581 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.383 5.062 4.697 1.00 0.00 N ATOM 0 H GLN A 32 1.200 -0.764 4.750 1.00 0.00 H new ATOM 0 HA GLN A 32 0.993 1.781 3.249 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.051 1.386 5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.732 1.635 6.158 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.412 3.610 4.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.014 3.658 6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.789 5.225 3.884 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.229 5.616 4.829 1.00 0.00 H new ATOM 433 N CYS A 33 3.442 2.128 3.112 1.00 0.00 N ATOM 434 CA CYS A 33 4.879 2.256 2.907 1.00 0.00 C ATOM 435 C CYS A 33 5.596 2.518 4.228 1.00 0.00 C ATOM 436 O CYS A 33 5.270 3.448 4.966 1.00 0.00 O ATOM 437 CB CYS A 33 5.176 3.386 1.920 1.00 0.00 C ATOM 438 SG CYS A 33 6.688 3.136 0.935 1.00 0.00 S ATOM 0 H CYS A 33 2.878 2.771 2.557 1.00 0.00 H new ATOM 0 HA CYS A 33 5.247 1.316 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.328 3.495 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.265 4.322 2.472 1.00 0.00 H new ATOM 0 HG CYS A 33 6.957 1.866 0.867 1.00 0.00 H new ATOM 443 N PRO A 34 6.598 1.680 4.535 1.00 0.00 N ATOM 444 CA PRO A 34 7.383 1.801 5.767 1.00 0.00 C ATOM 445 C PRO A 34 8.283 3.032 5.762 1.00 0.00 C ATOM 446 O PRO A 34 8.924 3.348 6.764 1.00 0.00 O ATOM 447 CB PRO A 34 8.224 0.523 5.778 1.00 0.00 C ATOM 448 CG PRO A 34 8.332 0.127 4.346 1.00 0.00 C ATOM 449 CD PRO A 34 7.042 0.550 3.701 1.00 0.00 C ATOM 0 HA PRO A 34 6.748 1.917 6.646 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.207 0.700 6.215 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.748 -0.259 6.370 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.184 0.613 3.870 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.483 -0.948 4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.191 0.850 2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.311 -0.258 3.697 1.00 0.00 H new ATOM 457 N SER A 35 8.326 3.723 4.627 1.00 0.00 N ATOM 458 CA SER A 35 9.151 4.918 4.491 1.00 0.00 C ATOM 459 C SER A 35 8.294 6.136 4.160 1.00 0.00 C ATOM 460 O SER A 35 8.523 7.230 4.676 1.00 0.00 O ATOM 461 CB SER A 35 10.208 4.713 3.404 1.00 0.00 C ATOM 462 OG SER A 35 9.621 4.229 2.208 1.00 0.00 O ATOM 0 H SER A 35 7.800 3.476 3.789 1.00 0.00 H new ATOM 0 HA SER A 35 9.650 5.095 5.444 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.719 5.655 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.962 4.008 3.754 1.00 0.00 H new ATOM 0 HG SER A 35 10.187 3.525 1.828 1.00 0.00 H new ATOM 468 N VAL A 36 7.305 5.937 3.295 1.00 0.00 N ATOM 469 CA VAL A 36 6.411 7.017 2.894 1.00 0.00 C ATOM 470 C VAL A 36 5.081 6.934 3.635 1.00 0.00 C ATOM 471 O VAL A 36 4.344 5.953 3.531 1.00 0.00 O ATOM 472 CB VAL A 36 6.143 6.991 1.377 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.374 8.231 0.949 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.450 6.872 0.608 1.00 0.00 C ATOM 0 H VAL A 36 7.102 5.038 2.858 1.00 0.00 H new ATOM 0 HA VAL A 36 6.910 7.952 3.151 1.00 0.00 H new ATOM 0 HB VAL A 36 5.532 6.118 1.148 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.194 8.195 -0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.420 8.267 1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.956 9.121 1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.242 6.855 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.088 7.725 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.958 5.951 0.894 1.00 0.00 H new ATOM 484 N PRO A 37 4.765 7.988 4.402 1.00 0.00 N ATOM 485 CA PRO A 37 3.521 8.059 5.176 1.00 0.00 C ATOM 486 C PRO A 37 2.293 8.213 4.286 1.00 0.00 C ATOM 487 O PRO A 37 1.235 7.652 4.569 1.00 0.00 O ATOM 488 CB PRO A 37 3.714 9.306 6.043 1.00 0.00 C ATOM 489 CG PRO A 37 4.680 10.149 5.285 1.00 0.00 C ATOM 490 CD PRO A 37 5.596 9.191 4.573 1.00 0.00 C ATOM 0 HA PRO A 37 3.344 7.148 5.748 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.771 9.829 6.200 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.103 9.047 7.028 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.162 10.794 4.575 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.241 10.799 5.956 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.928 9.590 3.614 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.491 8.981 5.158 1.00 0.00 H new ATOM 498 N SER A 38 2.441 8.977 3.208 1.00 0.00 N ATOM 499 CA SER A 38 1.342 9.208 2.278 1.00 0.00 C ATOM 500 C SER A 38 0.960 7.919 1.557 1.00 0.00 C ATOM 501 O SER A 38 -0.220 7.593 1.426 1.00 0.00 O ATOM 502 CB SER A 38 1.726 10.281 1.258 1.00 0.00 C ATOM 503 OG SER A 38 2.170 11.462 1.903 1.00 0.00 O ATOM 0 H SER A 38 3.311 9.446 2.957 1.00 0.00 H new ATOM 0 HA SER A 38 0.481 9.552 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.512 9.902 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.868 10.509 0.625 1.00 0.00 H new ATOM 0 HG SER A 38 2.411 12.132 1.229 1.00 0.00 H new ATOM 509 N HIS A 39 1.968 7.188 1.092 1.00 0.00 N ATOM 510 CA HIS A 39 1.740 5.933 0.384 1.00 0.00 C ATOM 511 C HIS A 39 0.839 5.007 1.197 1.00 0.00 C ATOM 512 O HIS A 39 1.239 4.496 2.243 1.00 0.00 O ATOM 513 CB HIS A 39 3.070 5.240 0.089 1.00 0.00 C ATOM 514 CG HIS A 39 3.774 5.782 -1.117 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.022 5.354 -1.516 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.396 6.723 -2.013 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.382 6.009 -2.605 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.413 6.845 -2.928 1.00 0.00 N ATOM 0 H HIS A 39 2.951 7.443 1.193 1.00 0.00 H new ATOM 0 HA HIS A 39 1.242 6.161 -0.558 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.723 5.341 0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.891 4.174 -0.053 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.580 4.643 -1.044 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.468 7.275 -2.009 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.311 5.882 -3.140 1.00 0.00 H new ATOM 526 N LYS A 40 -0.378 4.796 0.709 1.00 0.00 N ATOM 527 CA LYS A 40 -1.336 3.932 1.389 1.00 0.00 C ATOM 528 C LYS A 40 -2.022 2.996 0.400 1.00 0.00 C ATOM 529 O LYS A 40 -3.009 3.364 -0.237 1.00 0.00 O ATOM 530 CB LYS A 40 -2.384 4.774 2.121 1.00 0.00 C ATOM 531 CG LYS A 40 -1.946 5.224 3.503 1.00 0.00 C ATOM 532 CD LYS A 40 -2.787 6.386 4.005 1.00 0.00 C ATOM 533 CE LYS A 40 -1.983 7.309 4.907 1.00 0.00 C ATOM 534 NZ LYS A 40 -2.457 8.718 4.824 1.00 0.00 N ATOM 0 H LYS A 40 -0.725 5.212 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.791 3.329 2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.617 5.652 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.304 4.196 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.024 4.390 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.897 5.519 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.172 6.951 3.156 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.649 6.003 4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.055 6.962 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.930 7.263 4.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.883 9.315 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.365 9.058 3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.454 8.766 5.115 1.00 0.00 H new ATOM 548 N PHE A 41 -1.493 1.783 0.276 1.00 0.00 N ATOM 549 CA PHE A 41 -2.055 0.793 -0.636 1.00 0.00 C ATOM 550 C PHE A 41 -2.712 -0.347 0.137 1.00 0.00 C ATOM 551 O PHE A 41 -2.075 -1.000 0.964 1.00 0.00 O ATOM 552 CB PHE A 41 -0.964 0.239 -1.555 1.00 0.00 C ATOM 553 CG PHE A 41 0.133 1.223 -1.844 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.042 2.084 -2.925 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.256 1.286 -1.034 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.051 2.990 -3.194 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.268 2.190 -1.298 1.00 0.00 C ATOM 558 CZ PHE A 41 2.165 3.044 -2.379 1.00 0.00 C ATOM 0 H PHE A 41 -0.676 1.462 0.795 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.817 1.284 -1.242 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.532 -0.651 -1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.417 -0.075 -2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.827 2.047 -3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.341 0.621 -0.187 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.968 3.655 -4.041 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.138 2.229 -0.660 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.954 3.752 -2.586 1.00 0.00 H new ATOM 568 N CYS A 42 -3.991 -0.580 -0.139 1.00 0.00 N ATOM 569 CA CYS A 42 -4.737 -1.639 0.530 1.00 0.00 C ATOM 570 C CYS A 42 -4.468 -2.991 -0.126 1.00 0.00 C ATOM 571 O CYS A 42 -3.684 -3.090 -1.070 1.00 0.00 O ATOM 572 CB CYS A 42 -6.236 -1.334 0.499 1.00 0.00 C ATOM 573 SG CYS A 42 -6.842 -0.749 -1.116 1.00 0.00 S ATOM 0 H CYS A 42 -4.532 -0.049 -0.822 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.404 -1.685 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.785 -2.234 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.458 -0.579 1.254 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.860 -0.730 -1.967 1.00 0.00 H new ATOM 578 N PHE A 43 -5.125 -4.029 0.381 1.00 0.00 N ATOM 579 CA PHE A 43 -4.958 -5.375 -0.155 1.00 0.00 C ATOM 580 C PHE A 43 -5.196 -5.394 -1.662 1.00 0.00 C ATOM 581 O PHE A 43 -4.357 -5.845 -2.443 1.00 0.00 O ATOM 582 CB PHE A 43 -5.917 -6.345 0.537 1.00 0.00 C ATOM 583 CG PHE A 43 -5.348 -6.967 1.780 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.505 -6.245 2.608 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.656 -8.275 2.120 1.00 0.00 C ATOM 586 CE1 PHE A 43 -3.979 -6.815 3.752 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.134 -8.850 3.263 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.295 -8.119 4.080 1.00 0.00 C ATOM 0 H PHE A 43 -5.778 -3.964 1.162 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.932 -5.691 0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.835 -5.815 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.190 -7.135 -0.163 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.256 -5.225 2.357 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.312 -8.851 1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.322 -6.241 4.389 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.382 -9.870 3.517 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.886 -8.566 4.974 1.00 0.00 H new ATOM 598 N PRO A 44 -6.367 -4.894 -2.082 1.00 0.00 N ATOM 599 CA PRO A 44 -6.744 -4.842 -3.497 1.00 0.00 C ATOM 600 C PRO A 44 -5.918 -3.827 -4.280 1.00 0.00 C ATOM 601 O PRO A 44 -6.334 -3.358 -5.340 1.00 0.00 O ATOM 602 CB PRO A 44 -8.214 -4.419 -3.458 1.00 0.00 C ATOM 603 CG PRO A 44 -8.362 -3.682 -2.171 1.00 0.00 C ATOM 604 CD PRO A 44 -7.414 -4.340 -1.207 1.00 0.00 C ATOM 0 HA PRO A 44 -6.574 -5.795 -3.999 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.466 -3.785 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.876 -5.284 -3.497 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.122 -2.626 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.388 -3.734 -1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.005 -3.624 -0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.908 -5.120 -0.627 1.00 0.00 H new ATOM 612 N CYS A 45 -4.746 -3.491 -3.752 1.00 0.00 N ATOM 613 CA CYS A 45 -3.861 -2.532 -4.401 1.00 0.00 C ATOM 614 C CYS A 45 -2.448 -3.093 -4.526 1.00 0.00 C ATOM 615 O CYS A 45 -1.747 -2.826 -5.502 1.00 0.00 O ATOM 616 CB CYS A 45 -3.832 -1.220 -3.615 1.00 0.00 C ATOM 617 SG CYS A 45 -5.057 0.008 -4.172 1.00 0.00 S ATOM 0 H CYS A 45 -4.387 -3.869 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.247 -2.340 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.004 -1.437 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.836 -0.784 -3.692 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.138 0.967 -3.298 1.00 0.00 H new ATOM 622 N SER A 46 -2.036 -3.873 -3.531 1.00 0.00 N ATOM 623 CA SER A 46 -0.706 -4.470 -3.528 1.00 0.00 C ATOM 624 C SER A 46 -0.633 -5.641 -4.503 1.00 0.00 C ATOM 625 O SER A 46 0.293 -5.736 -5.308 1.00 0.00 O ATOM 626 CB SER A 46 -0.339 -4.941 -2.119 1.00 0.00 C ATOM 627 OG SER A 46 0.322 -3.918 -1.395 1.00 0.00 O ATOM 0 H SER A 46 -2.605 -4.106 -2.717 1.00 0.00 H new ATOM 0 HA SER A 46 0.007 -3.710 -3.847 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.241 -5.243 -1.587 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.303 -5.820 -2.182 1.00 0.00 H new ATOM 0 HG SER A 46 -0.339 -3.284 -1.047 1.00 0.00 H new ATOM 633 N ARG A 47 -1.618 -6.530 -4.424 1.00 0.00 N ATOM 634 CA ARG A 47 -1.666 -7.696 -5.298 1.00 0.00 C ATOM 635 C ARG A 47 -1.286 -7.320 -6.728 1.00 0.00 C ATOM 636 O ARG A 47 -0.247 -7.740 -7.235 1.00 0.00 O ATOM 637 CB ARG A 47 -3.063 -8.319 -5.277 1.00 0.00 C ATOM 638 CG ARG A 47 -3.564 -8.642 -3.879 1.00 0.00 C ATOM 639 CD ARG A 47 -4.979 -9.199 -3.910 1.00 0.00 C ATOM 640 NE ARG A 47 -5.868 -8.391 -4.740 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.973 -8.861 -5.308 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.323 -10.128 -5.135 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.730 -8.063 -6.049 1.00 0.00 N ATOM 0 H ARG A 47 -2.393 -6.465 -3.764 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.945 -8.425 -4.929 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.764 -7.635 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.053 -9.233 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.897 -9.366 -3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.539 -7.742 -3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.958 -10.221 -4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.373 -9.244 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.627 -7.412 -4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.743 -10.744 -4.565 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.172 -10.487 -5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.464 -7.088 -6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.578 -8.425 -6.485 1.00 0.00 H new ATOM 657 N GLU A 48 -2.137 -6.526 -7.371 1.00 0.00 N ATOM 658 CA GLU A 48 -1.891 -6.095 -8.742 1.00 0.00 C ATOM 659 C GLU A 48 -0.417 -5.759 -8.950 1.00 0.00 C ATOM 660 O GLU A 48 0.129 -5.959 -10.035 1.00 0.00 O ATOM 661 CB GLU A 48 -2.756 -4.879 -9.081 1.00 0.00 C ATOM 662 CG GLU A 48 -4.236 -5.200 -9.199 1.00 0.00 C ATOM 663 CD GLU A 48 -4.509 -6.366 -10.129 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.068 -6.311 -11.296 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.162 -7.335 -9.688 1.00 0.00 O ATOM 0 H GLU A 48 -3.002 -6.169 -6.965 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.156 -6.917 -9.407 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.618 -4.119 -8.312 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.410 -4.448 -10.021 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.634 -5.428 -8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.767 -4.320 -9.561 1.00 0.00 H new ATOM 672 N SER A 49 0.220 -5.245 -7.903 1.00 0.00 N ATOM 673 CA SER A 49 1.629 -4.876 -7.971 1.00 0.00 C ATOM 674 C SER A 49 2.521 -6.099 -7.779 1.00 0.00 C ATOM 675 O SER A 49 3.590 -6.202 -8.382 1.00 0.00 O ATOM 676 CB SER A 49 1.954 -3.822 -6.911 1.00 0.00 C ATOM 677 OG SER A 49 1.157 -2.663 -7.083 1.00 0.00 O ATOM 0 H SER A 49 -0.217 -5.075 -6.997 1.00 0.00 H new ATOM 0 HA SER A 49 1.822 -4.459 -8.959 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.787 -4.238 -5.917 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.009 -3.554 -6.972 1.00 0.00 H new ATOM 0 HG SER A 49 0.320 -2.764 -6.583 1.00 0.00 H new ATOM 683 N ILE A 50 2.074 -7.023 -6.935 1.00 0.00 N ATOM 684 CA ILE A 50 2.830 -8.239 -6.664 1.00 0.00 C ATOM 685 C ILE A 50 2.947 -9.104 -7.914 1.00 0.00 C ATOM 686 O ILE A 50 3.958 -9.772 -8.129 1.00 0.00 O ATOM 687 CB ILE A 50 2.180 -9.067 -5.540 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.072 -8.234 -4.261 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.979 -10.336 -5.286 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.288 -8.916 -3.161 1.00 0.00 C ATOM 0 H ILE A 50 1.192 -6.952 -6.427 1.00 0.00 H new ATOM 0 HA ILE A 50 3.825 -7.927 -6.346 1.00 0.00 H new ATOM 0 HB ILE A 50 1.175 -9.351 -5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.075 -8.010 -3.897 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.599 -7.281 -4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.507 -10.910 -4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.009 -10.935 -6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.995 -10.073 -4.991 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.252 -8.269 -2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.274 -9.115 -3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.773 -9.856 -2.898 1.00 0.00 H new ATOM 702 N LYS A 51 1.905 -9.086 -8.739 1.00 0.00 N ATOM 703 CA LYS A 51 1.890 -9.866 -9.971 1.00 0.00 C ATOM 704 C LYS A 51 2.610 -9.125 -11.093 1.00 0.00 C ATOM 705 O LYS A 51 3.411 -9.709 -11.822 1.00 0.00 O ATOM 706 CB LYS A 51 0.450 -10.171 -10.389 1.00 0.00 C ATOM 707 CG LYS A 51 -0.356 -10.885 -9.317 1.00 0.00 C ATOM 708 CD LYS A 51 -1.417 -11.786 -9.926 1.00 0.00 C ATOM 709 CE LYS A 51 -2.629 -11.914 -9.016 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.765 -12.595 -9.696 1.00 0.00 N ATOM 0 H LYS A 51 1.059 -8.539 -8.576 1.00 0.00 H new ATOM 0 HA LYS A 51 2.414 -10.804 -9.784 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.050 -9.237 -10.647 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.464 -10.784 -11.290 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.312 -11.478 -8.693 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.831 -10.150 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.726 -11.385 -10.891 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.994 -12.773 -10.112 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.354 -12.473 -8.121 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.943 -10.923 -8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.571 -12.662 -9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.045 -12.049 -10.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.474 -13.550 -9.986 1.00 0.00 H new ATOM 724 N ALA A 52 2.320 -7.834 -11.224 1.00 0.00 N ATOM 725 CA ALA A 52 2.943 -7.013 -12.255 1.00 0.00 C ATOM 726 C ALA A 52 4.457 -6.966 -12.080 1.00 0.00 C ATOM 727 O ALA A 52 5.205 -7.064 -13.052 1.00 0.00 O ATOM 728 CB ALA A 52 2.363 -5.606 -12.230 1.00 0.00 C ATOM 0 H ALA A 52 1.658 -7.335 -10.629 1.00 0.00 H new ATOM 0 HA ALA A 52 2.730 -7.466 -13.223 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.837 -5.003 -13.005 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.289 -5.652 -12.412 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.547 -5.154 -11.255 1.00 0.00 H new ATOM 734 N GLN A 53 4.900 -6.816 -10.836 1.00 0.00 N ATOM 735 CA GLN A 53 6.325 -6.755 -10.535 1.00 0.00 C ATOM 736 C GLN A 53 6.943 -8.150 -10.545 1.00 0.00 C ATOM 737 O GLN A 53 7.856 -8.429 -11.321 1.00 0.00 O ATOM 738 CB GLN A 53 6.554 -6.093 -9.176 1.00 0.00 C ATOM 739 CG GLN A 53 6.503 -4.574 -9.223 1.00 0.00 C ATOM 740 CD GLN A 53 6.348 -3.953 -7.849 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.286 -3.363 -7.312 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.159 -4.081 -7.272 1.00 0.00 N ATOM 0 H GLN A 53 4.293 -6.735 -10.021 1.00 0.00 H new ATOM 0 HA GLN A 53 6.808 -6.157 -11.308 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.801 -6.452 -8.475 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.524 -6.404 -8.789 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.415 -4.198 -9.687 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.672 -4.261 -9.855 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.409 -4.578 -7.753 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.995 -3.682 -6.348 1.00 0.00 H new ATOM 751 N GLY A 54 6.439 -9.021 -9.677 1.00 0.00 N ATOM 752 CA GLY A 54 6.955 -10.376 -9.602 1.00 0.00 C ATOM 753 C GLY A 54 6.279 -11.194 -8.519 1.00 0.00 C ATOM 754 O GLY A 54 6.596 -11.054 -7.338 1.00 0.00 O ATOM 0 H GLY A 54 5.683 -8.813 -9.024 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.817 -10.868 -10.565 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.028 -10.343 -9.412 1.00 0.00 H new ATOM 758 N ALA A 55 5.345 -12.049 -8.921 1.00 0.00 N ATOM 759 CA ALA A 55 4.624 -12.893 -7.976 1.00 0.00 C ATOM 760 C ALA A 55 5.578 -13.812 -7.221 1.00 0.00 C ATOM 761 O ALA A 55 5.462 -13.985 -6.008 1.00 0.00 O ATOM 762 CB ALA A 55 3.564 -13.709 -8.700 1.00 0.00 C ATOM 0 H ALA A 55 5.070 -12.176 -9.895 1.00 0.00 H new ATOM 0 HA ALA A 55 4.134 -12.245 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.033 -14.335 -7.982 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.858 -13.037 -9.188 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.040 -14.341 -9.450 1.00 0.00 H new ATOM 768 N THR A 56 6.523 -14.402 -7.948 1.00 0.00 N ATOM 769 CA THR A 56 7.496 -15.305 -7.347 1.00 0.00 C ATOM 770 C THR A 56 8.779 -14.568 -6.983 1.00 0.00 C ATOM 771 O THR A 56 9.481 -14.948 -6.047 1.00 0.00 O ATOM 772 CB THR A 56 7.839 -16.471 -8.294 1.00 0.00 C ATOM 773 OG1 THR A 56 8.809 -17.329 -7.683 1.00 0.00 O ATOM 774 CG2 THR A 56 8.376 -15.953 -9.619 1.00 0.00 C ATOM 0 H THR A 56 6.634 -14.270 -8.953 1.00 0.00 H new ATOM 0 HA THR A 56 7.040 -15.703 -6.441 1.00 0.00 H new ATOM 0 HB THR A 56 6.926 -17.034 -8.486 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.021 -18.068 -8.290 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.611 -16.795 -10.270 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.624 -15.324 -10.096 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.279 -15.368 -9.442 1.00 0.00 H new ATOM 782 N GLY A 57 9.081 -13.509 -7.729 1.00 0.00 N ATOM 783 CA GLY A 57 10.280 -12.734 -7.468 1.00 0.00 C ATOM 784 C GLY A 57 10.048 -11.630 -6.456 1.00 0.00 C ATOM 785 O GLY A 57 9.185 -11.749 -5.587 1.00 0.00 O ATOM 0 H GLY A 57 8.516 -13.174 -8.510 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.065 -13.397 -7.104 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.637 -12.298 -8.401 1.00 0.00 H new ATOM 789 N GLU A 58 10.821 -10.555 -6.568 1.00 0.00 N ATOM 790 CA GLU A 58 10.696 -9.426 -5.653 1.00 0.00 C ATOM 791 C GLU A 58 9.531 -8.526 -6.055 1.00 0.00 C ATOM 792 O GLU A 58 9.009 -8.625 -7.166 1.00 0.00 O ATOM 793 CB GLU A 58 11.994 -8.617 -5.625 1.00 0.00 C ATOM 794 CG GLU A 58 12.393 -8.061 -6.982 1.00 0.00 C ATOM 795 CD GLU A 58 13.843 -7.620 -7.028 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.633 -8.090 -6.182 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.188 -6.804 -7.908 1.00 0.00 O ATOM 0 H GLU A 58 11.540 -10.442 -7.283 1.00 0.00 H new ATOM 0 HA GLU A 58 10.501 -9.820 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.883 -7.792 -4.922 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.799 -9.249 -5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.224 -8.820 -7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.752 -7.214 -7.226 1.00 0.00 H new ATOM 804 N VAL A 59 9.127 -7.648 -5.142 1.00 0.00 N ATOM 805 CA VAL A 59 8.025 -6.729 -5.401 1.00 0.00 C ATOM 806 C VAL A 59 8.262 -5.382 -4.726 1.00 0.00 C ATOM 807 O VAL A 59 8.129 -5.254 -3.509 1.00 0.00 O ATOM 808 CB VAL A 59 6.685 -7.308 -4.909 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.567 -6.291 -5.084 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.361 -8.600 -5.644 1.00 0.00 C ATOM 0 H VAL A 59 9.546 -7.554 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 59 7.978 -6.588 -6.481 1.00 0.00 H new ATOM 0 HB VAL A 59 6.775 -7.534 -3.846 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.628 -6.718 -4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.797 -5.395 -4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.474 -6.031 -6.138 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.411 -8.995 -5.284 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.290 -8.402 -6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.150 -9.330 -5.462 1.00 0.00 H new ATOM 820 N TYR A 60 8.614 -4.381 -5.525 1.00 0.00 N ATOM 821 CA TYR A 60 8.872 -3.043 -5.006 1.00 0.00 C ATOM 822 C TYR A 60 7.566 -2.295 -4.756 1.00 0.00 C ATOM 823 O TYR A 60 6.489 -2.758 -5.133 1.00 0.00 O ATOM 824 CB TYR A 60 9.747 -2.254 -5.981 1.00 0.00 C ATOM 825 CG TYR A 60 11.184 -2.721 -6.018 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.494 -4.071 -6.136 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.233 -1.813 -5.935 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.806 -4.502 -6.169 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.548 -2.236 -5.970 1.00 0.00 C ATOM 830 CZ TYR A 60 13.829 -3.581 -6.087 1.00 0.00 C ATOM 831 OH TYR A 60 15.138 -4.005 -6.120 1.00 0.00 O ATOM 0 H TYR A 60 8.727 -4.471 -6.535 1.00 0.00 H new ATOM 0 HA TYR A 60 9.399 -3.144 -4.057 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.322 -2.332 -6.982 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.723 -1.200 -5.706 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.696 -4.795 -6.203 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.017 -0.759 -5.842 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.029 -5.555 -6.259 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.351 -1.517 -5.906 1.00 0.00 H new ATOM 0 HH TYR A 60 15.735 -3.230 -6.053 1.00 0.00 H new ATOM 841 N CYS A 61 7.670 -1.133 -4.119 1.00 0.00 N ATOM 842 CA CYS A 61 6.500 -0.317 -3.819 1.00 0.00 C ATOM 843 C CYS A 61 5.477 -0.397 -4.948 1.00 0.00 C ATOM 844 O CYS A 61 5.810 -0.299 -6.129 1.00 0.00 O ATOM 845 CB CYS A 61 6.911 1.138 -3.590 1.00 0.00 C ATOM 846 SG CYS A 61 5.723 2.100 -2.599 1.00 0.00 S ATOM 0 H CYS A 61 8.554 -0.735 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 61 6.042 -0.705 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.881 1.156 -3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.039 1.625 -4.557 1.00 0.00 H new ATOM 0 HG CYS A 61 6.288 2.478 -1.491 1.00 0.00 H new ATOM 851 N PRO A 62 4.200 -0.578 -4.579 1.00 0.00 N ATOM 852 CA PRO A 62 3.102 -0.674 -5.545 1.00 0.00 C ATOM 853 C PRO A 62 2.817 0.658 -6.232 1.00 0.00 C ATOM 854 O PRO A 62 1.867 0.777 -7.006 1.00 0.00 O ATOM 855 CB PRO A 62 1.909 -1.099 -4.686 1.00 0.00 C ATOM 856 CG PRO A 62 2.235 -0.610 -3.317 1.00 0.00 C ATOM 857 CD PRO A 62 3.730 -0.703 -3.189 1.00 0.00 C ATOM 0 HA PRO A 62 3.330 -1.368 -6.354 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.981 -0.660 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.777 -2.181 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.895 0.416 -3.178 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.740 -1.216 -2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.129 0.090 -2.557 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.037 -1.650 -2.745 1.00 0.00 H new ATOM 865 N SER A 63 3.646 1.656 -5.944 1.00 0.00 N ATOM 866 CA SER A 63 3.480 2.981 -6.532 1.00 0.00 C ATOM 867 C SER A 63 4.406 3.163 -7.730 1.00 0.00 C ATOM 868 O SER A 63 4.104 3.917 -8.654 1.00 0.00 O ATOM 869 CB SER A 63 3.759 4.064 -5.488 1.00 0.00 C ATOM 870 OG SER A 63 5.146 4.164 -5.215 1.00 0.00 O ATOM 0 H SER A 63 4.439 1.573 -5.308 1.00 0.00 H new ATOM 0 HA SER A 63 2.449 3.073 -6.874 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.386 5.023 -5.846 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.220 3.835 -4.569 1.00 0.00 H new ATOM 0 HG SER A 63 5.376 3.572 -4.469 1.00 0.00 H new ATOM 876 N GLY A 64 5.539 2.466 -7.707 1.00 0.00 N ATOM 877 CA GLY A 64 6.493 2.564 -8.796 1.00 0.00 C ATOM 878 C GLY A 64 7.597 3.563 -8.511 1.00 0.00 C ATOM 879 O GLY A 64 8.135 4.181 -9.429 1.00 0.00 O ATOM 0 H GLY A 64 5.813 1.835 -6.953 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.933 1.584 -8.979 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.971 2.854 -9.708 1.00 0.00 H new ATOM 883 N GLU A 65 7.934 3.723 -7.235 1.00 0.00 N ATOM 884 CA GLU A 65 8.979 4.657 -6.832 1.00 0.00 C ATOM 885 C GLU A 65 10.172 3.914 -6.237 1.00 0.00 C ATOM 886 O GLU A 65 11.268 4.464 -6.125 1.00 0.00 O ATOM 887 CB GLU A 65 8.432 5.663 -5.818 1.00 0.00 C ATOM 888 CG GLU A 65 7.278 6.497 -6.349 1.00 0.00 C ATOM 889 CD GLU A 65 7.746 7.715 -7.121 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.693 7.581 -7.924 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.165 8.803 -6.922 1.00 0.00 O ATOM 0 H GLU A 65 7.499 3.218 -6.463 1.00 0.00 H new ATOM 0 HA GLU A 65 9.313 5.194 -7.720 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.102 5.126 -4.928 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.238 6.329 -5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.655 5.879 -6.996 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.653 6.818 -5.516 1.00 0.00 H new ATOM 898 N LYS A 66 9.950 2.661 -5.855 1.00 0.00 N ATOM 899 CA LYS A 66 11.005 1.841 -5.271 1.00 0.00 C ATOM 900 C LYS A 66 11.480 2.428 -3.945 1.00 0.00 C ATOM 901 O LYS A 66 12.680 2.572 -3.713 1.00 0.00 O ATOM 902 CB LYS A 66 12.184 1.723 -6.240 1.00 0.00 C ATOM 903 CG LYS A 66 11.786 1.243 -7.625 1.00 0.00 C ATOM 904 CD LYS A 66 12.909 1.445 -8.629 1.00 0.00 C ATOM 905 CE LYS A 66 13.963 0.355 -8.513 1.00 0.00 C ATOM 906 NZ LYS A 66 13.587 -0.865 -9.280 1.00 0.00 N ATOM 0 H LYS A 66 9.049 2.191 -5.939 1.00 0.00 H new ATOM 0 HA LYS A 66 10.596 0.848 -5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.671 2.694 -6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.919 1.034 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.520 0.187 -7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.899 1.782 -7.957 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.499 1.450 -9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.372 2.419 -8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 66 14.918 0.733 -8.878 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.103 0.095 -7.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 13.471 -1.665 -8.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 12.693 -0.697 -9.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.335 -1.087 -9.968 1.00 0.00 H new ATOM 920 N CYS A 67 10.531 2.764 -3.078 1.00 0.00 N ATOM 921 CA CYS A 67 10.851 3.334 -1.775 1.00 0.00 C ATOM 922 C CYS A 67 11.586 2.320 -0.904 1.00 0.00 C ATOM 923 O CYS A 67 11.088 1.230 -0.622 1.00 0.00 O ATOM 924 CB CYS A 67 9.575 3.799 -1.071 1.00 0.00 C ATOM 925 SG CYS A 67 8.383 4.633 -2.167 1.00 0.00 S ATOM 0 H CYS A 67 9.533 2.651 -3.255 1.00 0.00 H new ATOM 0 HA CYS A 67 11.504 4.192 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.090 2.936 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.846 4.478 -0.263 1.00 0.00 H new ATOM 0 HG CYS A 67 7.382 3.838 -2.405 1.00 0.00 H new ATOM 930 N PRO A 68 12.800 2.686 -0.465 1.00 0.00 N ATOM 931 CA PRO A 68 13.629 1.823 0.381 1.00 0.00 C ATOM 932 C PRO A 68 13.059 1.670 1.787 1.00 0.00 C ATOM 933 O PRO A 68 12.115 2.366 2.165 1.00 0.00 O ATOM 934 CB PRO A 68 14.973 2.555 0.425 1.00 0.00 C ATOM 935 CG PRO A 68 14.634 3.983 0.171 1.00 0.00 C ATOM 936 CD PRO A 68 13.456 3.970 -0.762 1.00 0.00 C ATOM 0 HA PRO A 68 13.694 0.808 -0.011 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.461 2.430 1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.658 2.170 -0.330 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.390 4.497 1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.478 4.511 -0.273 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.790 4.813 -0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.768 4.030 -1.805 1.00 0.00 H new ATOM 944 N LEU A 69 13.638 0.757 2.559 1.00 0.00 N ATOM 945 CA LEU A 69 13.188 0.514 3.925 1.00 0.00 C ATOM 946 C LEU A 69 13.552 1.683 4.835 1.00 0.00 C ATOM 947 O LEU A 69 14.451 2.465 4.528 1.00 0.00 O ATOM 948 CB LEU A 69 13.806 -0.778 4.464 1.00 0.00 C ATOM 949 CG LEU A 69 13.057 -2.069 4.134 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.017 -3.249 4.099 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.945 -2.314 5.143 1.00 0.00 C ATOM 0 H LEU A 69 14.420 0.173 2.262 1.00 0.00 H new ATOM 0 HA LEU A 69 12.103 0.413 3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.821 -0.861 4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.885 -0.695 5.548 1.00 0.00 H new ATOM 0 HG LEU A 69 12.607 -1.963 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.466 -4.159 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.777 -3.077 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.496 -3.357 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.423 -3.237 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.372 -2.399 6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.242 -1.481 5.119 1.00 0.00 H new ATOM 1041 N TRP A 76 11.758 -2.712 0.400 1.00 0.00 N ATOM 1042 CA TRP A 76 10.943 -3.773 0.980 1.00 0.00 C ATOM 1043 C TRP A 76 10.226 -4.565 -0.108 1.00 0.00 C ATOM 1044 O TRP A 76 9.331 -4.049 -0.777 1.00 0.00 O ATOM 1045 CB TRP A 76 9.923 -3.185 1.956 1.00 0.00 C ATOM 1046 CG TRP A 76 9.242 -1.956 1.435 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.729 -0.680 1.451 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.950 -1.886 0.822 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.817 0.178 0.885 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.718 -0.537 0.491 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.967 -2.833 0.519 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.544 -0.114 -0.127 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.803 -2.411 -0.094 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.599 -1.061 -0.412 1.00 0.00 C ATOM 0 HA TRP A 76 11.604 -4.450 1.521 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.170 -3.940 2.182 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.425 -2.944 2.893 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.689 -0.388 1.850 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.939 1.185 0.776 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.115 -3.875 0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.385 0.926 -0.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.037 -3.134 -0.332 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.678 -0.763 -0.891 1.00 0.00 H new ATOM 1065 N ALA A 77 10.625 -5.821 -0.279 1.00 0.00 N ATOM 1066 CA ALA A 77 10.018 -6.685 -1.285 1.00 0.00 C ATOM 1067 C ALA A 77 9.167 -7.770 -0.635 1.00 0.00 C ATOM 1068 O ALA A 77 9.684 -8.651 0.051 1.00 0.00 O ATOM 1069 CB ALA A 77 11.093 -7.309 -2.162 1.00 0.00 C ATOM 0 H ALA A 77 11.366 -6.263 0.266 1.00 0.00 H new ATOM 0 HA ALA A 77 9.366 -6.073 -1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.626 -7.951 -2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.657 -6.522 -2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.768 -7.902 -1.544 1.00 0.00 H new ATOM 1075 N PHE A 78 7.858 -7.700 -0.855 1.00 0.00 N ATOM 1076 CA PHE A 78 6.934 -8.676 -0.290 1.00 0.00 C ATOM 1077 C PHE A 78 7.551 -10.072 -0.288 1.00 0.00 C ATOM 1078 O PHE A 78 8.218 -10.468 -1.244 1.00 0.00 O ATOM 1079 CB PHE A 78 5.623 -8.687 -1.079 1.00 0.00 C ATOM 1080 CG PHE A 78 4.833 -7.416 -0.945 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.120 -6.320 -1.742 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.804 -7.319 -0.022 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.394 -5.149 -1.622 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.075 -6.151 0.102 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.372 -5.065 -0.698 1.00 0.00 C ATOM 0 H PHE A 78 7.413 -6.977 -1.421 1.00 0.00 H new ATOM 0 HA PHE A 78 6.727 -8.388 0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.843 -8.859 -2.132 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.011 -9.523 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 78 5.920 -6.381 -2.465 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.569 -8.165 0.607 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.626 -4.302 -2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.274 -6.088 0.824 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.805 -4.151 -0.601 1.00 0.00 H new ATOM 1095 N MET A 79 7.324 -10.812 0.792 1.00 0.00 N ATOM 1096 CA MET A 79 7.857 -12.163 0.918 1.00 0.00 C ATOM 1097 C MET A 79 6.757 -13.202 0.721 1.00 0.00 C ATOM 1098 O MET A 79 5.595 -12.956 1.043 1.00 0.00 O ATOM 1099 CB MET A 79 8.512 -12.351 2.288 1.00 0.00 C ATOM 1100 CG MET A 79 7.513 -12.493 3.425 1.00 0.00 C ATOM 1101 SD MET A 79 8.299 -12.467 5.047 1.00 0.00 S ATOM 1102 CE MET A 79 8.229 -10.718 5.429 1.00 0.00 C ATOM 0 H MET A 79 6.775 -10.499 1.592 1.00 0.00 H new ATOM 0 HA MET A 79 8.609 -12.303 0.142 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.146 -13.237 2.260 1.00 0.00 H new ATOM 0 HB3 MET A 79 9.162 -11.500 2.491 1.00 0.00 H new ATOM 0 HG2 MET A 79 6.784 -11.685 3.366 1.00 0.00 H new ATOM 0 HG3 MET A 79 6.964 -13.427 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 79 8.679 -10.541 6.406 1.00 0.00 H new ATOM 0 HE2 MET A 79 8.776 -10.158 4.671 1.00 0.00 H new ATOM 0 HE3 MET A 79 7.190 -10.390 5.443 1.00 0.00 H new ATOM 1112 N GLN A 80 7.132 -14.361 0.190 1.00 0.00 N ATOM 1113 CA GLN A 80 6.176 -15.436 -0.050 1.00 0.00 C ATOM 1114 C GLN A 80 5.067 -15.422 0.997 1.00 0.00 C ATOM 1115 O GLN A 80 3.898 -15.633 0.680 1.00 0.00 O ATOM 1116 CB GLN A 80 6.887 -16.791 -0.040 1.00 0.00 C ATOM 1117 CG GLN A 80 6.234 -17.826 -0.942 1.00 0.00 C ATOM 1118 CD GLN A 80 5.985 -17.305 -2.343 1.00 0.00 C ATOM 1119 OE1 GLN A 80 4.839 -17.190 -2.781 1.00 0.00 O ATOM 1120 NE2 GLN A 80 7.058 -16.988 -3.057 1.00 0.00 N ATOM 0 H GLN A 80 8.090 -14.580 -0.082 1.00 0.00 H new ATOM 0 HA GLN A 80 5.727 -15.277 -1.030 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.922 -16.651 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.910 -17.173 0.981 1.00 0.00 H new ATOM 0 HG2 GLN A 80 6.870 -18.709 -0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 80 5.288 -18.141 -0.502 1.00 0.00 H new ATOM 0 HE21 GLN A 80 7.989 -17.099 -2.655 1.00 0.00 H new ATOM 0 HE22 GLN A 80 6.952 -16.634 -4.008 1.00 0.00 H new ATOM 1129 N GLY A 81 5.444 -15.173 2.248 1.00 0.00 N ATOM 1130 CA GLY A 81 4.470 -15.137 3.322 1.00 0.00 C ATOM 1131 C GLY A 81 3.314 -14.202 3.026 1.00 0.00 C ATOM 1132 O GLY A 81 2.203 -14.649 2.743 1.00 0.00 O ATOM 0 H GLY A 81 6.406 -14.996 2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 81 4.085 -16.142 3.493 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.961 -14.822 4.243 1.00 0.00 H new ATOM 1136 N GLU A 82 3.575 -12.900 3.093 1.00 0.00 N ATOM 1137 CA GLU A 82 2.546 -11.900 2.832 1.00 0.00 C ATOM 1138 C GLU A 82 2.002 -12.038 1.413 1.00 0.00 C ATOM 1139 O GLU A 82 0.789 -12.076 1.203 1.00 0.00 O ATOM 1140 CB GLU A 82 3.107 -10.492 3.041 1.00 0.00 C ATOM 1141 CG GLU A 82 2.067 -9.485 3.504 1.00 0.00 C ATOM 1142 CD GLU A 82 1.960 -9.410 5.014 1.00 0.00 C ATOM 1143 OE1 GLU A 82 2.997 -9.572 5.691 1.00 0.00 O ATOM 1144 OE2 GLU A 82 0.840 -9.190 5.520 1.00 0.00 O ATOM 0 H GLU A 82 4.490 -12.513 3.326 1.00 0.00 H new ATOM 0 HA GLU A 82 1.728 -12.065 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.911 -10.536 3.776 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.548 -10.143 2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.321 -8.500 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.096 -9.753 3.088 1.00 0.00 H new ATOM 1151 N ILE A 83 2.907 -12.111 0.443 1.00 0.00 N ATOM 1152 CA ILE A 83 2.518 -12.244 -0.955 1.00 0.00 C ATOM 1153 C ILE A 83 1.240 -13.063 -1.095 1.00 0.00 C ATOM 1154 O ILE A 83 0.390 -12.768 -1.935 1.00 0.00 O ATOM 1155 CB ILE A 83 3.632 -12.906 -1.789 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.873 -12.011 -1.824 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.139 -13.193 -3.199 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.015 -12.594 -2.627 1.00 0.00 C ATOM 0 H ILE A 83 3.914 -12.080 0.600 1.00 0.00 H new ATOM 0 HA ILE A 83 2.344 -11.236 -1.331 1.00 0.00 H new ATOM 0 HB ILE A 83 3.903 -13.852 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.601 -11.043 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.211 -11.832 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.937 -13.660 -3.775 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.282 -13.865 -3.155 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.844 -12.260 -3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.861 -11.907 -2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.314 -13.549 -2.194 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.694 -12.747 -3.657 1.00 0.00 H new ATOM 1170 N ALA A 84 1.109 -14.092 -0.264 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.068 -14.952 -0.292 1.00 0.00 C ATOM 1172 C ALA A 84 -1.157 -14.421 0.634 1.00 0.00 C ATOM 1173 O ALA A 84 -2.343 -14.465 0.305 1.00 0.00 O ATOM 1174 CB ALA A 84 0.308 -16.374 0.094 1.00 0.00 C ATOM 0 H ALA A 84 1.803 -14.350 0.437 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.461 -14.955 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.581 -17.005 0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.046 -16.759 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.728 -16.379 1.100 1.00 0.00 H new ATOM 1180 N THR A 85 -0.748 -13.920 1.796 1.00 0.00 N ATOM 1181 CA THR A 85 -1.689 -13.383 2.771 1.00 0.00 C ATOM 1182 C THR A 85 -2.593 -12.331 2.140 1.00 0.00 C ATOM 1183 O THR A 85 -3.799 -12.308 2.387 1.00 0.00 O ATOM 1184 CB THR A 85 -0.956 -12.760 3.974 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.243 -13.772 4.692 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.939 -12.067 4.906 1.00 0.00 C ATOM 0 H THR A 85 0.229 -13.875 2.084 1.00 0.00 H new ATOM 0 HA THR A 85 -2.297 -14.219 3.118 1.00 0.00 H new ATOM 0 HB THR A 85 -0.251 -12.019 3.597 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.514 -14.084 4.153 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.399 -11.635 5.748 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.459 -11.277 4.364 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.664 -12.792 5.274 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.004 -11.463 1.325 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.759 -10.409 0.657 1.00 0.00 C ATOM 1196 C ILE A 86 -3.581 -10.970 -0.498 1.00 0.00 C ATOM 1197 O ILE A 86 -4.798 -10.788 -0.554 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.829 -9.304 0.122 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.019 -8.690 1.266 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.638 -8.233 -0.595 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.155 -7.859 0.798 1.00 0.00 C ATOM 0 H ILE A 86 -1.007 -11.468 1.111 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.429 -9.979 1.402 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.135 -9.748 -0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.676 -8.066 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.654 -9.489 1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.967 -7.459 -0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.175 -8.681 -1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.352 -7.791 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.683 -7.456 1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.834 -8.483 0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.205 -7.039 0.177 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.909 -11.653 -1.418 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.578 -12.243 -2.573 1.00 0.00 C ATOM 1215 C LEU A 87 -4.901 -12.885 -2.167 1.00 0.00 C ATOM 1216 O LEU A 87 -5.945 -12.604 -2.755 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.674 -13.285 -3.233 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.575 -12.739 -4.146 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.605 -13.844 -4.533 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.182 -12.099 -5.386 1.00 0.00 C ATOM 0 H LEU A 87 -1.902 -11.812 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.786 -11.447 -3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.205 -13.879 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.299 -13.962 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 87 -1.022 -11.974 -3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.170 -13.437 -5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.146 -14.256 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -1.143 -14.632 -5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.386 -11.716 -6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.760 -12.843 -5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.836 -11.279 -5.089 1.00 0.00 H new