USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot -155:sc= -0.122 USER MOD Set 1.2: A 42 CYS SG : rot 34:sc= 0.903 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.28! C(o=-8.7!,f=-7.5!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5! C(o=-7.5!,f=-8.8!) USER MOD Set 2.1: A 38 HIS :FLIP no HD1:sc= -1.39 F(o=-1,f=-0.41) USER MOD Set 2.2: A 47 SER OG : rot 25:sc= 0.978 USER MOD Set 3.1: A 24 CYS SG : rot 152:sc= 0.768 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -2.92 F(o=-14!,f=-6.3) USER MOD Set 3.3: A 27 CYS SG : rot -42:sc= -0.965 USER MOD Set 3.4: A 51 CYS SG : rot -118:sc= -1.37 USER MOD Set 3.5: A 54 CYS SG : rot -108:sc= -1.85! USER MOD Single : A 18 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.032) USER MOD Single : A 19 HIS : no HD1:sc= -0.984 X(o=-0.98,f=-1.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -5.1! C(o=-5.1!,f=-9.9!) USER MOD Single : A 40 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.6) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 1.09 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.73 USER MOD Single : A 59 HIS : no HD1:sc= -0.0259 X(o=-0.026,f=-0.033) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.463 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.777 8.259 7.396 1.00 0.00 N ATOM 214 CA GLN A 18 7.743 7.015 8.156 1.00 0.00 C ATOM 215 C GLN A 18 6.325 6.700 8.621 1.00 0.00 C ATOM 216 O GLN A 18 5.765 7.405 9.461 1.00 0.00 O ATOM 217 CB GLN A 18 8.679 7.105 9.363 1.00 0.00 C ATOM 218 CG GLN A 18 8.577 8.421 10.116 1.00 0.00 C ATOM 219 CD GLN A 18 9.164 8.343 11.511 1.00 0.00 C ATOM 220 OE1 GLN A 18 10.010 9.154 11.888 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.717 7.362 12.287 1.00 0.00 N ATOM 0 HA GLN A 18 8.079 6.210 7.503 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.456 6.286 10.047 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.707 6.968 9.026 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.092 9.198 9.552 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.530 8.717 10.183 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.015 6.712 11.934 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.076 7.259 13.236 1.00 0.00 H new ATOM 230 N HIS A 19 5.749 5.637 8.069 1.00 0.00 N ATOM 231 CA HIS A 19 4.395 5.229 8.427 1.00 0.00 C ATOM 232 C HIS A 19 4.420 4.162 9.518 1.00 0.00 C ATOM 233 O HIS A 19 4.884 3.044 9.296 1.00 0.00 O ATOM 234 CB HIS A 19 3.657 4.699 7.197 1.00 0.00 C ATOM 235 CG HIS A 19 3.696 5.633 6.027 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.718 6.573 5.782 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.604 5.769 5.032 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.021 7.246 4.686 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.162 6.778 4.212 1.00 0.00 N ATOM 0 H HIS A 19 6.198 5.043 7.372 1.00 0.00 H new ATOM 0 HA HIS A 19 3.868 6.103 8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.094 3.745 6.904 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.618 4.505 7.462 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.508 5.191 4.907 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.436 8.043 4.252 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.637 7.112 3.373 1.00 0.00 H new ATOM 247 N VAL A 20 3.920 4.517 10.697 1.00 0.00 N ATOM 248 CA VAL A 20 3.885 3.591 11.823 1.00 0.00 C ATOM 249 C VAL A 20 2.546 2.866 11.897 1.00 0.00 C ATOM 250 O VAL A 20 1.487 3.485 11.799 1.00 0.00 O ATOM 251 CB VAL A 20 4.136 4.319 13.157 1.00 0.00 C ATOM 252 CG1 VAL A 20 4.183 3.326 14.307 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.423 5.129 13.087 1.00 0.00 C ATOM 0 H VAL A 20 3.533 5.439 10.897 1.00 0.00 H new ATOM 0 HA VAL A 20 4.680 2.864 11.659 1.00 0.00 H new ATOM 0 HB VAL A 20 3.310 5.007 13.337 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.361 3.859 15.241 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.233 2.795 14.368 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.988 2.611 14.138 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.585 5.637 14.038 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.262 4.463 12.884 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.345 5.868 12.289 1.00 0.00 H new ATOM 263 N GLY A 21 2.601 1.549 12.070 1.00 0.00 N ATOM 264 CA GLY A 21 1.385 0.761 12.154 1.00 0.00 C ATOM 265 C GLY A 21 1.096 0.002 10.874 1.00 0.00 C ATOM 266 O GLY A 21 0.532 -1.092 10.906 1.00 0.00 O ATOM 0 H GLY A 21 3.465 1.014 12.153 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.470 0.055 12.980 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.545 1.418 12.381 1.00 0.00 H new ATOM 270 N PHE A 22 1.482 0.584 9.744 1.00 0.00 N ATOM 271 CA PHE A 22 1.259 -0.043 8.446 1.00 0.00 C ATOM 272 C PHE A 22 2.456 -0.899 8.043 1.00 0.00 C ATOM 273 O PHE A 22 3.588 -0.418 7.987 1.00 0.00 O ATOM 274 CB PHE A 22 0.996 1.022 7.379 1.00 0.00 C ATOM 275 CG PHE A 22 -0.114 1.968 7.738 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.429 1.664 7.427 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.159 3.162 8.386 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.453 2.533 7.756 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.860 4.035 8.718 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.167 3.720 8.402 1.00 0.00 C ATOM 0 H PHE A 22 1.951 1.489 9.700 1.00 0.00 H new ATOM 0 HA PHE A 22 0.384 -0.688 8.528 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.910 1.593 7.214 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.753 0.530 6.438 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.657 0.737 6.922 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.180 3.413 8.634 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.474 2.284 7.508 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.634 4.962 9.224 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.965 4.401 8.660 1.00 0.00 H new ATOM 290 N LYS A 23 2.198 -2.172 7.761 1.00 0.00 N ATOM 291 CA LYS A 23 3.252 -3.097 7.362 1.00 0.00 C ATOM 292 C LYS A 23 3.015 -3.613 5.947 1.00 0.00 C ATOM 293 O LYS A 23 1.873 -3.798 5.526 1.00 0.00 O ATOM 294 CB LYS A 23 3.326 -4.272 8.340 1.00 0.00 C ATOM 295 CG LYS A 23 4.308 -5.351 7.920 1.00 0.00 C ATOM 296 CD LYS A 23 3.867 -6.724 8.400 1.00 0.00 C ATOM 297 CE LYS A 23 5.031 -7.702 8.438 1.00 0.00 C ATOM 298 NZ LYS A 23 5.710 -7.704 9.763 1.00 0.00 N ATOM 0 H LYS A 23 1.267 -2.587 7.802 1.00 0.00 H new ATOM 0 HA LYS A 23 4.200 -2.559 7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.609 -3.898 9.324 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.335 -4.714 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.401 -5.357 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.295 -5.123 8.323 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.429 -6.639 9.395 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.089 -7.108 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.670 -8.706 8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.750 -7.441 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.497 -8.383 9.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.077 -6.752 9.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.030 -7.978 10.501 1.00 0.00 H new ATOM 312 N CYS A 24 4.101 -3.846 5.217 1.00 0.00 N ATOM 313 CA CYS A 24 4.011 -4.343 3.849 1.00 0.00 C ATOM 314 C CYS A 24 3.524 -5.789 3.826 1.00 0.00 C ATOM 315 O CYS A 24 3.908 -6.598 4.671 1.00 0.00 O ATOM 316 CB CYS A 24 5.372 -4.242 3.158 1.00 0.00 C ATOM 317 SG CYS A 24 5.349 -4.710 1.397 1.00 0.00 S ATOM 0 H CYS A 24 5.054 -3.699 5.550 1.00 0.00 H new ATOM 0 HA CYS A 24 3.290 -3.727 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.737 -3.219 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.082 -4.880 3.683 1.00 0.00 H new ATOM 0 HG CYS A 24 6.284 -4.065 0.764 1.00 0.00 H new ATOM 322 N ASP A 25 2.676 -6.106 2.854 1.00 0.00 N ATOM 323 CA ASP A 25 2.136 -7.454 2.720 1.00 0.00 C ATOM 324 C ASP A 25 2.975 -8.281 1.750 1.00 0.00 C ATOM 325 O ASP A 25 2.891 -9.508 1.733 1.00 0.00 O ATOM 326 CB ASP A 25 0.685 -7.400 2.239 1.00 0.00 C ATOM 327 CG ASP A 25 -0.082 -8.665 2.569 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.026 -9.618 1.764 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.738 -8.702 3.631 1.00 0.00 O ATOM 0 H ASP A 25 2.348 -5.448 2.147 1.00 0.00 H new ATOM 0 HA ASP A 25 2.169 -7.931 3.700 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.185 -6.546 2.696 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.668 -7.239 1.161 1.00 0.00 H new ATOM 334 N ASN A 26 3.783 -7.599 0.945 1.00 0.00 N ATOM 335 CA ASN A 26 4.637 -8.271 -0.028 1.00 0.00 C ATOM 336 C ASN A 26 5.852 -8.893 0.652 1.00 0.00 C ATOM 337 O ASN A 26 6.068 -10.103 0.577 1.00 0.00 O ATOM 338 CB ASN A 26 5.090 -7.285 -1.107 1.00 0.00 C ATOM 339 CG ASN A 26 6.030 -7.921 -2.113 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.243 -8.234 -1.673 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.669 -8.127 -3.272 1.00 0.00 N flip ATOM 0 H ASN A 26 3.864 -6.582 0.947 1.00 0.00 H new ATOM 0 HA ASN A 26 4.057 -9.068 -0.494 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.216 -6.893 -1.627 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.587 -6.437 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.727 -7.870 -3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.312 -8.555 -3.938 1.00 0.00 H new ATOM 348 N CYS A 27 6.644 -8.057 1.316 1.00 0.00 N ATOM 349 CA CYS A 27 7.838 -8.523 2.010 1.00 0.00 C ATOM 350 C CYS A 27 7.592 -8.616 3.513 1.00 0.00 C ATOM 351 O CYS A 27 7.899 -9.628 4.142 1.00 0.00 O ATOM 352 CB CYS A 27 9.014 -7.585 1.731 1.00 0.00 C ATOM 353 SG CYS A 27 8.716 -5.855 2.218 1.00 0.00 S ATOM 0 H CYS A 27 6.480 -7.053 1.388 1.00 0.00 H new ATOM 0 HA CYS A 27 8.080 -9.518 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.893 -7.954 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.246 -7.617 0.666 1.00 0.00 H new ATOM 0 HG CYS A 27 7.510 -5.510 1.876 1.00 0.00 H new ATOM 358 N GLY A 28 7.036 -7.552 4.083 1.00 0.00 N ATOM 359 CA GLY A 28 6.758 -7.533 5.508 1.00 0.00 C ATOM 360 C GLY A 28 7.552 -6.469 6.239 1.00 0.00 C ATOM 361 O GLY A 28 7.829 -6.603 7.432 1.00 0.00 O ATOM 0 H GLY A 28 6.773 -6.702 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.693 -7.360 5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.988 -8.510 5.933 1.00 0.00 H new ATOM 365 N ILE A 29 7.920 -5.411 5.524 1.00 0.00 N ATOM 366 CA ILE A 29 8.687 -4.321 6.114 1.00 0.00 C ATOM 367 C ILE A 29 7.797 -3.416 6.958 1.00 0.00 C ATOM 368 O ILE A 29 6.775 -2.919 6.485 1.00 0.00 O ATOM 369 CB ILE A 29 9.384 -3.474 5.032 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.141 -2.311 5.675 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.366 -2.960 4.026 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.322 -1.834 4.858 1.00 0.00 C ATOM 0 H ILE A 29 7.700 -5.286 4.536 1.00 0.00 H new ATOM 0 HA ILE A 29 9.445 -4.777 6.751 1.00 0.00 H new ATOM 0 HB ILE A 29 10.102 -4.102 4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.453 -1.479 5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.491 -2.617 6.661 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.873 -2.363 3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.867 -3.804 3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.627 -2.344 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.812 -1.008 5.374 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.030 -2.653 4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.976 -1.497 3.881 1.00 0.00 H new ATOM 384 N GLU A 30 8.193 -3.205 8.209 1.00 0.00 N ATOM 385 CA GLU A 30 7.431 -2.357 9.119 1.00 0.00 C ATOM 386 C GLU A 30 8.344 -1.719 10.162 1.00 0.00 C ATOM 387 O GLU A 30 9.196 -2.374 10.761 1.00 0.00 O ATOM 388 CB GLU A 30 6.336 -3.171 9.812 1.00 0.00 C ATOM 389 CG GLU A 30 5.786 -2.508 11.064 1.00 0.00 C ATOM 390 CD GLU A 30 4.984 -3.464 11.926 1.00 0.00 C ATOM 391 OE1 GLU A 30 3.893 -3.885 11.489 1.00 0.00 O ATOM 392 OE2 GLU A 30 5.449 -3.792 13.038 1.00 0.00 O ATOM 0 H GLU A 30 9.037 -3.609 8.616 1.00 0.00 H new ATOM 0 HA GLU A 30 6.968 -1.563 8.533 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.519 -3.337 9.110 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.735 -4.151 10.075 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.612 -2.103 11.649 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.155 -1.666 10.778 1.00 0.00 H new ATOM 399 N PRO A 31 8.162 -0.409 10.384 1.00 0.00 N ATOM 400 CA PRO A 31 7.150 0.381 9.676 1.00 0.00 C ATOM 401 C PRO A 31 7.495 0.579 8.204 1.00 0.00 C ATOM 402 O PRO A 31 8.621 0.316 7.780 1.00 0.00 O ATOM 403 CB PRO A 31 7.168 1.722 10.414 1.00 0.00 C ATOM 404 CG PRO A 31 8.532 1.812 11.005 1.00 0.00 C ATOM 405 CD PRO A 31 8.930 0.402 11.343 1.00 0.00 C ATOM 0 HA PRO A 31 6.176 -0.109 9.676 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.976 2.551 9.733 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.399 1.759 11.186 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.234 2.257 10.300 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.531 2.441 11.895 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.003 0.249 11.229 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.680 0.150 12.373 1.00 0.00 H new ATOM 413 N ILE A 32 6.520 1.044 7.430 1.00 0.00 N ATOM 414 CA ILE A 32 6.722 1.278 6.006 1.00 0.00 C ATOM 415 C ILE A 32 7.306 2.664 5.754 1.00 0.00 C ATOM 416 O ILE A 32 6.658 3.677 6.014 1.00 0.00 O ATOM 417 CB ILE A 32 5.405 1.138 5.220 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.903 -0.307 5.276 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.598 1.582 3.778 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.457 -0.461 4.861 1.00 0.00 C ATOM 0 H ILE A 32 5.583 1.266 7.765 1.00 0.00 H new ATOM 0 HA ILE A 32 7.425 0.521 5.659 1.00 0.00 H new ATOM 0 HB ILE A 32 4.655 1.782 5.680 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.526 -0.925 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.024 -0.686 6.291 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.658 1.477 3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.914 2.625 3.758 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.360 0.963 3.306 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.170 -1.511 4.925 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.824 0.130 5.523 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.334 -0.113 3.835 1.00 0.00 H new ATOM 432 N GLN A 33 8.533 2.699 5.245 1.00 0.00 N ATOM 433 CA GLN A 33 9.204 3.961 4.956 1.00 0.00 C ATOM 434 C GLN A 33 8.956 4.392 3.514 1.00 0.00 C ATOM 435 O GLN A 33 8.854 3.559 2.616 1.00 0.00 O ATOM 436 CB GLN A 33 10.707 3.834 5.212 1.00 0.00 C ATOM 437 CG GLN A 33 11.079 3.876 6.685 1.00 0.00 C ATOM 438 CD GLN A 33 10.117 3.087 7.552 1.00 0.00 C ATOM 439 OE1 GLN A 33 8.943 3.437 7.673 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.611 2.016 8.162 1.00 0.00 N ATOM 0 H GLN A 33 9.083 1.869 5.024 1.00 0.00 H new ATOM 0 HA GLN A 33 8.793 4.722 5.619 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.062 2.897 4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.225 4.640 4.692 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.086 3.480 6.813 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.099 4.913 7.021 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.591 1.762 8.034 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.011 1.447 8.759 1.00 0.00 H new ATOM 449 N GLY A 34 8.861 5.702 3.301 1.00 0.00 N ATOM 450 CA GLY A 34 8.625 6.221 1.967 1.00 0.00 C ATOM 451 C GLY A 34 7.150 6.315 1.634 1.00 0.00 C ATOM 452 O GLY A 34 6.382 6.951 2.357 1.00 0.00 O ATOM 0 H GLY A 34 8.943 6.412 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.078 7.209 1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.119 5.578 1.238 1.00 0.00 H new ATOM 456 N VAL A 35 6.751 5.683 0.535 1.00 0.00 N ATOM 457 CA VAL A 35 5.357 5.699 0.106 1.00 0.00 C ATOM 458 C VAL A 35 4.682 4.360 0.381 1.00 0.00 C ATOM 459 O VAL A 35 5.241 3.301 0.093 1.00 0.00 O ATOM 460 CB VAL A 35 5.235 6.025 -1.394 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.790 5.900 -1.852 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.775 7.417 -1.682 1.00 0.00 C ATOM 0 H VAL A 35 7.374 5.153 -0.075 1.00 0.00 H new ATOM 0 HA VAL A 35 4.858 6.479 0.681 1.00 0.00 H new ATOM 0 HB VAL A 35 5.832 5.305 -1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.724 6.134 -2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.441 4.881 -1.682 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.168 6.595 -1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.681 7.631 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.207 8.153 -1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.825 7.467 -1.393 1.00 0.00 H new ATOM 472 N ARG A 36 3.478 4.414 0.940 1.00 0.00 N ATOM 473 CA ARG A 36 2.726 3.205 1.254 1.00 0.00 C ATOM 474 C ARG A 36 1.651 2.945 0.204 1.00 0.00 C ATOM 475 O ARG A 36 0.562 3.517 0.260 1.00 0.00 O ATOM 476 CB ARG A 36 2.085 3.323 2.638 1.00 0.00 C ATOM 477 CG ARG A 36 1.059 2.239 2.929 1.00 0.00 C ATOM 478 CD ARG A 36 0.924 1.987 4.422 1.00 0.00 C ATOM 479 NE ARG A 36 0.503 3.184 5.144 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.766 3.556 5.273 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.732 2.827 4.733 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.070 4.659 5.945 1.00 0.00 N ATOM 0 H ARG A 36 3.002 5.282 1.185 1.00 0.00 H new ATOM 0 HA ARG A 36 3.420 2.365 1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.867 3.284 3.396 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.606 4.298 2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.092 2.532 2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.351 1.316 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.201 1.189 4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.879 1.641 4.819 1.00 0.00 H new ATOM 0 HE ARG A 36 1.222 3.766 5.573 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.502 1.978 4.217 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.705 3.115 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.329 5.222 6.363 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.044 4.944 6.044 1.00 0.00 H new ATOM 496 N TRP A 37 1.963 2.078 -0.753 1.00 0.00 N ATOM 497 CA TRP A 37 1.023 1.742 -1.817 1.00 0.00 C ATOM 498 C TRP A 37 -0.175 0.979 -1.264 1.00 0.00 C ATOM 499 O TRP A 37 -0.120 -0.239 -1.088 1.00 0.00 O ATOM 500 CB TRP A 37 1.719 0.912 -2.896 1.00 0.00 C ATOM 501 CG TRP A 37 2.689 1.703 -3.721 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.015 1.902 -3.460 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.409 2.401 -4.939 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.575 2.682 -4.442 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.611 3.001 -5.362 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.260 2.576 -5.715 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.694 3.763 -6.524 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.344 3.333 -6.868 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.554 3.918 -7.264 1.00 0.00 C ATOM 0 H TRP A 37 2.859 1.595 -0.814 1.00 0.00 H new ATOM 0 HA TRP A 37 0.665 2.672 -2.259 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.246 0.084 -2.423 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.965 0.477 -3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.545 1.505 -2.607 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.551 2.976 -4.480 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.323 2.128 -5.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.625 4.216 -6.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.462 3.476 -7.474 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.587 4.503 -8.171 1.00 0.00 H new ATOM 520 N HIS A 38 -1.257 1.701 -0.991 1.00 0.00 N ATOM 521 CA HIS A 38 -2.469 1.090 -0.458 1.00 0.00 C ATOM 522 C HIS A 38 -3.414 0.685 -1.585 1.00 0.00 C ATOM 523 O HIS A 38 -3.800 1.511 -2.413 1.00 0.00 O ATOM 524 CB HIS A 38 -3.177 2.056 0.493 1.00 0.00 C ATOM 525 CG HIS A 38 -4.666 1.895 0.513 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.647 2.670 -0.005 1.00 0.00 N flip ATOM 527 CD2 HIS A 38 -5.299 0.832 1.122 1.00 0.00 C flip ATOM 528 CE1 HIS A 38 -6.844 2.067 0.297 1.00 0.00 C flip ATOM 529 NE2 HIS A 38 -6.606 0.960 0.977 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.319 2.710 -1.130 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.182 0.194 0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.790 1.908 1.501 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.934 3.079 0.205 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.804 0.022 1.637 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.821 2.438 0.023 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.312 0.314 1.330 1.00 0.00 H new ATOM 537 N CYS A 39 -3.782 -0.592 -1.613 1.00 0.00 N ATOM 538 CA CYS A 39 -4.680 -1.107 -2.638 1.00 0.00 C ATOM 539 C CYS A 39 -5.992 -0.329 -2.655 1.00 0.00 C ATOM 540 O CYS A 39 -6.498 0.075 -1.608 1.00 0.00 O ATOM 541 CB CYS A 39 -4.959 -2.593 -2.401 1.00 0.00 C ATOM 542 SG CYS A 39 -5.838 -3.412 -3.771 1.00 0.00 S ATOM 0 H CYS A 39 -3.471 -1.289 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.194 -0.984 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.013 -3.107 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.548 -2.700 -1.490 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.477 -4.449 -3.318 1.00 0.00 H new ATOM 547 N GLN A 40 -6.537 -0.123 -3.849 1.00 0.00 N ATOM 548 CA GLN A 40 -7.789 0.608 -4.001 1.00 0.00 C ATOM 549 C GLN A 40 -8.956 -0.350 -4.220 1.00 0.00 C ATOM 550 O GLN A 40 -10.075 -0.092 -3.777 1.00 0.00 O ATOM 551 CB GLN A 40 -7.694 1.588 -5.172 1.00 0.00 C ATOM 552 CG GLN A 40 -6.351 2.296 -5.264 1.00 0.00 C ATOM 553 CD GLN A 40 -6.382 3.484 -6.205 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.429 3.830 -6.753 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.230 4.117 -6.398 1.00 0.00 N ATOM 0 H GLN A 40 -6.131 -0.452 -4.725 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.967 1.166 -3.082 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.876 1.049 -6.102 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.483 2.334 -5.076 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.052 2.632 -4.271 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.594 1.589 -5.602 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.386 3.796 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.190 4.924 -7.021 1.00 0.00 H new ATOM 564 N ASP A 41 -8.686 -1.456 -4.905 1.00 0.00 N ATOM 565 CA ASP A 41 -9.713 -2.454 -5.181 1.00 0.00 C ATOM 566 C ASP A 41 -10.175 -3.129 -3.894 1.00 0.00 C ATOM 567 O ASP A 41 -11.364 -3.133 -3.575 1.00 0.00 O ATOM 568 CB ASP A 41 -9.184 -3.503 -6.161 1.00 0.00 C ATOM 569 CG ASP A 41 -10.286 -4.382 -6.718 1.00 0.00 C ATOM 570 OD1 ASP A 41 -11.366 -4.448 -6.094 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.069 -5.003 -7.779 1.00 0.00 O ATOM 0 H ASP A 41 -7.765 -1.684 -5.279 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.567 -1.947 -5.630 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.672 -3.003 -6.983 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.445 -4.127 -5.658 1.00 0.00 H new ATOM 576 N CYS A 42 -9.227 -3.701 -3.159 1.00 0.00 N ATOM 577 CA CYS A 42 -9.536 -4.381 -1.907 1.00 0.00 C ATOM 578 C CYS A 42 -10.505 -3.556 -1.064 1.00 0.00 C ATOM 579 O CYS A 42 -10.541 -2.328 -1.139 1.00 0.00 O ATOM 580 CB CYS A 42 -8.254 -4.646 -1.116 1.00 0.00 C ATOM 581 SG CYS A 42 -7.286 -6.065 -1.723 1.00 0.00 S ATOM 0 H CYS A 42 -8.238 -3.707 -3.409 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.010 -5.333 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.629 -3.753 -1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.513 -4.817 -0.071 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.406 -6.152 -3.014 1.00 0.00 H new ATOM 586 N PRO A 43 -11.309 -4.246 -0.241 1.00 0.00 N ATOM 587 CA PRO A 43 -12.292 -3.598 0.632 1.00 0.00 C ATOM 588 C PRO A 43 -11.635 -2.820 1.767 1.00 0.00 C ATOM 589 O PRO A 43 -10.437 -2.943 2.025 1.00 0.00 O ATOM 590 CB PRO A 43 -13.101 -4.773 1.187 1.00 0.00 C ATOM 591 CG PRO A 43 -12.177 -5.938 1.115 1.00 0.00 C ATOM 592 CD PRO A 43 -11.319 -5.712 -0.100 1.00 0.00 C ATOM 0 HA PRO A 43 -12.893 -2.864 0.095 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.421 -4.584 2.212 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.002 -4.946 0.599 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.567 -6.009 2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.733 -6.872 1.032 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.314 -6.110 0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.735 -6.198 -0.982 1.00 0.00 H new ATOM 600 N PRO A 44 -12.435 -1.999 2.464 1.00 0.00 N ATOM 601 CA PRO A 44 -11.953 -1.186 3.584 1.00 0.00 C ATOM 602 C PRO A 44 -11.595 -2.030 4.802 1.00 0.00 C ATOM 603 O PRO A 44 -11.012 -1.532 5.764 1.00 0.00 O ATOM 604 CB PRO A 44 -13.141 -0.273 3.896 1.00 0.00 C ATOM 605 CG PRO A 44 -14.333 -1.023 3.412 1.00 0.00 C ATOM 606 CD PRO A 44 -13.873 -1.803 2.212 1.00 0.00 C ATOM 0 HA PRO A 44 -11.039 -0.648 3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.211 -0.065 4.964 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.045 0.688 3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.716 -1.688 4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.142 -0.342 3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.399 -2.754 2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.048 -1.256 1.286 1.00 0.00 H new ATOM 614 N GLU A 45 -11.948 -3.311 4.753 1.00 0.00 N ATOM 615 CA GLU A 45 -11.664 -4.224 5.854 1.00 0.00 C ATOM 616 C GLU A 45 -10.457 -5.101 5.535 1.00 0.00 C ATOM 617 O GLU A 45 -9.759 -5.566 6.436 1.00 0.00 O ATOM 618 CB GLU A 45 -12.883 -5.101 6.146 1.00 0.00 C ATOM 619 CG GLU A 45 -13.148 -6.150 5.079 1.00 0.00 C ATOM 620 CD GLU A 45 -14.075 -7.250 5.559 1.00 0.00 C ATOM 621 OE1 GLU A 45 -13.710 -7.955 6.523 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.166 -7.404 4.971 1.00 0.00 O ATOM 0 H GLU A 45 -12.431 -3.740 3.963 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.435 -3.628 6.737 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.741 -5.599 7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.763 -4.465 6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.584 -5.670 4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.202 -6.589 4.764 1.00 0.00 H new ATOM 629 N MET A 46 -10.218 -5.324 4.247 1.00 0.00 N ATOM 630 CA MET A 46 -9.095 -6.145 3.809 1.00 0.00 C ATOM 631 C MET A 46 -8.075 -5.307 3.043 1.00 0.00 C ATOM 632 O MET A 46 -7.349 -5.821 2.193 1.00 0.00 O ATOM 633 CB MET A 46 -9.589 -7.296 2.931 1.00 0.00 C ATOM 634 CG MET A 46 -8.587 -8.431 2.795 1.00 0.00 C ATOM 635 SD MET A 46 -8.712 -9.631 4.135 1.00 0.00 S ATOM 636 CE MET A 46 -7.426 -10.789 3.672 1.00 0.00 C ATOM 0 H MET A 46 -10.787 -4.948 3.488 1.00 0.00 H new ATOM 0 HA MET A 46 -8.610 -6.556 4.695 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.516 -7.689 3.349 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.825 -6.910 1.939 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.745 -8.938 1.843 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.578 -8.019 2.774 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.379 -11.593 4.406 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.649 -11.207 2.690 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.467 -10.273 3.637 1.00 0.00 H new ATOM 646 N SER A 47 -8.027 -4.015 3.351 1.00 0.00 N ATOM 647 CA SER A 47 -7.099 -3.106 2.689 1.00 0.00 C ATOM 648 C SER A 47 -5.659 -3.583 2.856 1.00 0.00 C ATOM 649 O SER A 47 -5.254 -4.003 3.940 1.00 0.00 O ATOM 650 CB SER A 47 -7.248 -1.691 3.252 1.00 0.00 C ATOM 651 OG SER A 47 -8.433 -1.076 2.777 1.00 0.00 O ATOM 0 H SER A 47 -8.620 -3.574 4.055 1.00 0.00 H new ATOM 0 HA SER A 47 -7.338 -3.093 1.626 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.266 -1.729 4.341 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.384 -1.090 2.968 1.00 0.00 H new ATOM 0 HG SER A 47 -9.084 -1.766 2.532 1.00 0.00 H new ATOM 657 N LEU A 48 -4.891 -3.514 1.774 1.00 0.00 N ATOM 658 CA LEU A 48 -3.495 -3.938 1.799 1.00 0.00 C ATOM 659 C LEU A 48 -2.560 -2.740 1.673 1.00 0.00 C ATOM 660 O LEU A 48 -2.982 -1.647 1.294 1.00 0.00 O ATOM 661 CB LEU A 48 -3.224 -4.933 0.669 1.00 0.00 C ATOM 662 CG LEU A 48 -3.744 -6.354 0.887 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.288 -7.268 -0.239 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.281 -6.891 2.233 1.00 0.00 C ATOM 0 H LEU A 48 -5.211 -3.169 0.869 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.305 -4.424 2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.667 -4.542 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.147 -4.983 0.506 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.834 -6.326 0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.668 -8.275 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.670 -6.894 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.199 -7.291 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.661 -7.903 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.192 -6.905 2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.659 -6.250 3.030 1.00 0.00 H new ATOM 676 N ASP A 49 -1.287 -2.953 1.990 1.00 0.00 N ATOM 677 CA ASP A 49 -0.291 -1.892 1.909 1.00 0.00 C ATOM 678 C ASP A 49 1.051 -2.442 1.436 1.00 0.00 C ATOM 679 O ASP A 49 1.566 -3.414 1.989 1.00 0.00 O ATOM 680 CB ASP A 49 -0.126 -1.212 3.269 1.00 0.00 C ATOM 681 CG ASP A 49 -0.387 -2.158 4.424 1.00 0.00 C ATOM 682 OD1 ASP A 49 -0.208 -3.381 4.243 1.00 0.00 O ATOM 683 OD2 ASP A 49 -0.770 -1.676 5.511 1.00 0.00 O ATOM 0 H ASP A 49 -0.921 -3.851 2.305 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.639 -1.156 1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.885 -0.812 3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.810 -0.366 3.334 1.00 0.00 H new ATOM 688 N PHE A 50 1.613 -1.814 0.408 1.00 0.00 N ATOM 689 CA PHE A 50 2.894 -2.241 -0.142 1.00 0.00 C ATOM 690 C PHE A 50 3.909 -1.102 -0.106 1.00 0.00 C ATOM 691 O PHE A 50 3.599 0.032 -0.474 1.00 0.00 O ATOM 692 CB PHE A 50 2.717 -2.737 -1.578 1.00 0.00 C ATOM 693 CG PHE A 50 1.651 -3.785 -1.724 1.00 0.00 C ATOM 694 CD1 PHE A 50 1.949 -5.125 -1.539 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.351 -3.429 -2.045 1.00 0.00 C ATOM 696 CE1 PHE A 50 0.969 -6.091 -1.673 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.633 -4.391 -2.180 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.323 -5.724 -1.993 1.00 0.00 C ATOM 0 H PHE A 50 1.201 -1.007 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 50 3.270 -3.058 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.472 -1.890 -2.219 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.665 -3.142 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.958 -5.418 -1.287 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.103 -2.388 -2.191 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.214 -7.133 -1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.642 -4.101 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.090 -6.478 -2.097 1.00 0.00 H new ATOM 708 N CYS A 51 5.121 -1.411 0.340 1.00 0.00 N ATOM 709 CA CYS A 51 6.182 -0.415 0.425 1.00 0.00 C ATOM 710 C CYS A 51 6.697 -0.048 -0.963 1.00 0.00 C ATOM 711 O CYS A 51 6.757 -0.892 -1.858 1.00 0.00 O ATOM 712 CB CYS A 51 7.334 -0.939 1.286 1.00 0.00 C ATOM 713 SG CYS A 51 8.174 -2.400 0.595 1.00 0.00 S ATOM 0 H CYS A 51 5.393 -2.344 0.649 1.00 0.00 H new ATOM 0 HA CYS A 51 5.768 0.481 0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.065 -0.142 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.950 -1.188 2.275 1.00 0.00 H new ATOM 0 HG CYS A 51 8.035 -3.405 1.407 1.00 0.00 H new ATOM 718 N ASP A 52 7.067 1.216 -1.136 1.00 0.00 N ATOM 719 CA ASP A 52 7.578 1.695 -2.415 1.00 0.00 C ATOM 720 C ASP A 52 8.415 0.621 -3.103 1.00 0.00 C ATOM 721 O ASP A 52 8.430 0.523 -4.330 1.00 0.00 O ATOM 722 CB ASP A 52 8.416 2.959 -2.212 1.00 0.00 C ATOM 723 CG ASP A 52 9.422 3.172 -3.326 1.00 0.00 C ATOM 724 OD1 ASP A 52 10.514 2.569 -3.262 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.118 3.940 -4.261 1.00 0.00 O ATOM 0 H ASP A 52 7.023 1.928 -0.407 1.00 0.00 H new ATOM 0 HA ASP A 52 6.726 1.931 -3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.755 3.824 -2.153 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.942 2.894 -1.259 1.00 0.00 H new ATOM 730 N SER A 53 9.111 -0.182 -2.304 1.00 0.00 N ATOM 731 CA SER A 53 9.954 -1.246 -2.836 1.00 0.00 C ATOM 732 C SER A 53 9.109 -2.318 -3.518 1.00 0.00 C ATOM 733 O SER A 53 9.426 -2.767 -4.620 1.00 0.00 O ATOM 734 CB SER A 53 10.788 -1.872 -1.717 1.00 0.00 C ATOM 735 OG SER A 53 11.817 -2.692 -2.246 1.00 0.00 O ATOM 0 H SER A 53 9.108 -0.116 -1.286 1.00 0.00 H new ATOM 0 HA SER A 53 10.624 -0.810 -3.577 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.225 -1.086 -1.102 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.144 -2.465 -1.067 1.00 0.00 H new ATOM 0 HG SER A 53 12.337 -3.079 -1.511 1.00 0.00 H new ATOM 741 N CYS A 54 8.033 -2.725 -2.854 1.00 0.00 N ATOM 742 CA CYS A 54 7.141 -3.745 -3.393 1.00 0.00 C ATOM 743 C CYS A 54 5.977 -3.107 -4.146 1.00 0.00 C ATOM 744 O CYS A 54 4.923 -3.720 -4.314 1.00 0.00 O ATOM 745 CB CYS A 54 6.609 -4.634 -2.267 1.00 0.00 C ATOM 746 SG CYS A 54 7.908 -5.491 -1.320 1.00 0.00 S ATOM 0 H CYS A 54 7.757 -2.364 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 54 7.710 -4.358 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.019 -4.023 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.935 -5.377 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 54 7.894 -6.758 -1.613 1.00 0.00 H new ATOM 751 N SER A 55 6.177 -1.873 -4.596 1.00 0.00 N ATOM 752 CA SER A 55 5.143 -1.150 -5.328 1.00 0.00 C ATOM 753 C SER A 55 4.948 -1.742 -6.720 1.00 0.00 C ATOM 754 O SER A 55 3.823 -1.856 -7.207 1.00 0.00 O ATOM 755 CB SER A 55 5.508 0.332 -5.438 1.00 0.00 C ATOM 756 OG SER A 55 6.585 0.526 -6.338 1.00 0.00 O ATOM 0 H SER A 55 7.045 -1.353 -4.467 1.00 0.00 H new ATOM 0 HA SER A 55 4.208 -1.247 -4.777 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.641 0.899 -5.776 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.778 0.717 -4.455 1.00 0.00 H new ATOM 0 HG SER A 55 7.427 0.565 -5.837 1.00 0.00 H new ATOM 762 N ASP A 56 6.052 -2.118 -7.356 1.00 0.00 N ATOM 763 CA ASP A 56 6.004 -2.700 -8.692 1.00 0.00 C ATOM 764 C ASP A 56 5.874 -4.218 -8.620 1.00 0.00 C ATOM 765 O ASP A 56 6.086 -4.918 -9.611 1.00 0.00 O ATOM 766 CB ASP A 56 7.258 -2.321 -9.482 1.00 0.00 C ATOM 767 CG ASP A 56 7.107 -0.999 -10.209 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.290 -0.167 -9.763 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.807 -0.797 -11.223 1.00 0.00 O ATOM 0 H ASP A 56 6.991 -2.030 -6.968 1.00 0.00 H new ATOM 0 HA ASP A 56 5.127 -2.302 -9.203 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.108 -2.264 -8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.480 -3.106 -10.205 1.00 0.00 H new ATOM 774 N CYS A 57 5.525 -4.721 -7.441 1.00 0.00 N ATOM 775 CA CYS A 57 5.368 -6.157 -7.238 1.00 0.00 C ATOM 776 C CYS A 57 3.920 -6.582 -7.459 1.00 0.00 C ATOM 777 O CYS A 57 2.997 -5.780 -7.314 1.00 0.00 O ATOM 778 CB CYS A 57 5.817 -6.546 -5.828 1.00 0.00 C ATOM 779 SG CYS A 57 7.611 -6.586 -5.609 1.00 0.00 S ATOM 0 H CYS A 57 5.345 -4.156 -6.611 1.00 0.00 H new ATOM 0 HA CYS A 57 5.994 -6.673 -7.966 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.390 -5.841 -5.115 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.410 -7.528 -5.587 1.00 0.00 H new ATOM 0 HG CYS A 57 7.891 -6.923 -4.385 1.00 0.00 H new ATOM 785 N LEU A 58 3.728 -7.848 -7.813 1.00 0.00 N ATOM 786 CA LEU A 58 2.392 -8.380 -8.057 1.00 0.00 C ATOM 787 C LEU A 58 2.046 -9.467 -7.044 1.00 0.00 C ATOM 788 O LEU A 58 2.625 -10.553 -7.060 1.00 0.00 O ATOM 789 CB LEU A 58 2.297 -8.942 -9.477 1.00 0.00 C ATOM 790 CG LEU A 58 0.919 -8.870 -10.136 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.522 -7.424 -10.387 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.908 -9.661 -11.435 1.00 0.00 C ATOM 0 H LEU A 58 4.481 -8.525 -7.937 1.00 0.00 H new ATOM 0 HA LEU A 58 1.677 -7.565 -7.947 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.007 -8.406 -10.107 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.613 -9.985 -9.456 1.00 0.00 H new ATOM 0 HG LEU A 58 0.189 -9.313 -9.458 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.461 -7.393 -10.856 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.489 -6.886 -9.440 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.253 -6.955 -11.045 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.080 -9.599 -11.890 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.649 -9.248 -12.119 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.147 -10.704 -11.228 1.00 0.00 H new ATOM 804 N HIS A 59 1.096 -9.167 -6.164 1.00 0.00 N ATOM 805 CA HIS A 59 0.669 -10.119 -5.145 1.00 0.00 C ATOM 806 C HIS A 59 -0.814 -10.443 -5.291 1.00 0.00 C ATOM 807 O HIS A 59 -1.646 -9.544 -5.408 1.00 0.00 O ATOM 808 CB HIS A 59 0.947 -9.562 -3.748 1.00 0.00 C ATOM 809 CG HIS A 59 1.117 -10.622 -2.704 1.00 0.00 C ATOM 810 ND1 HIS A 59 2.181 -11.498 -2.687 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.351 -10.942 -1.635 1.00 0.00 C ATOM 812 CE1 HIS A 59 2.062 -12.313 -1.654 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.959 -11.996 -0.999 1.00 0.00 N ATOM 0 H HIS A 59 0.607 -8.272 -6.136 1.00 0.00 H new ATOM 0 HA HIS A 59 1.238 -11.039 -5.281 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.848 -8.950 -3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.127 -8.906 -3.458 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.568 -10.458 -1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.749 -13.103 -1.390 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.615 -12.459 -0.158 1.00 0.00 H new ATOM 821 N GLU A 60 -1.137 -11.733 -5.283 1.00 0.00 N ATOM 822 CA GLU A 60 -2.521 -12.174 -5.416 1.00 0.00 C ATOM 823 C GLU A 60 -2.918 -13.076 -4.251 1.00 0.00 C ATOM 824 O GLU A 60 -2.338 -14.144 -4.051 1.00 0.00 O ATOM 825 CB GLU A 60 -2.718 -12.915 -6.740 1.00 0.00 C ATOM 826 CG GLU A 60 -2.682 -12.006 -7.957 1.00 0.00 C ATOM 827 CD GLU A 60 -3.539 -12.523 -9.097 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.136 -13.515 -9.738 1.00 0.00 O ATOM 829 OE2 GLU A 60 -4.612 -11.935 -9.347 1.00 0.00 O ATOM 0 H GLU A 60 -0.460 -12.490 -5.186 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.160 -11.291 -5.404 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -1.942 -13.674 -6.841 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.674 -13.438 -6.715 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.024 -11.011 -7.673 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.652 -11.904 -8.299 1.00 0.00 H new ATOM 836 N THR A 61 -3.912 -12.639 -3.484 1.00 0.00 N ATOM 837 CA THR A 61 -4.387 -13.405 -2.338 1.00 0.00 C ATOM 838 C THR A 61 -5.876 -13.709 -2.459 1.00 0.00 C ATOM 839 O THR A 61 -6.500 -13.407 -3.477 1.00 0.00 O ATOM 840 CB THR A 61 -4.134 -12.655 -1.017 1.00 0.00 C ATOM 841 OG1 THR A 61 -4.954 -11.483 -0.954 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.669 -12.263 -0.889 1.00 0.00 C ATOM 0 H THR A 61 -4.404 -11.758 -3.636 1.00 0.00 H new ATOM 0 HA THR A 61 -3.827 -14.340 -2.329 1.00 0.00 H new ATOM 0 HB THR A 61 -4.389 -13.321 -0.192 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.788 -11.013 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.515 -11.735 0.052 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.049 -13.160 -0.907 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.392 -11.614 -1.720 1.00 0.00 H new ATOM 850 N ASP A 62 -6.439 -14.308 -1.416 1.00 0.00 N ATOM 851 CA ASP A 62 -7.856 -14.652 -1.405 1.00 0.00 C ATOM 852 C ASP A 62 -8.694 -13.523 -1.998 1.00 0.00 C ATOM 853 O ASP A 62 -9.542 -13.754 -2.861 1.00 0.00 O ATOM 854 CB ASP A 62 -8.319 -14.952 0.022 1.00 0.00 C ATOM 855 CG ASP A 62 -7.595 -16.138 0.628 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.927 -17.286 0.263 1.00 0.00 O ATOM 857 OD2 ASP A 62 -6.696 -15.919 1.466 1.00 0.00 O ATOM 0 H ASP A 62 -5.936 -14.566 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.993 -15.543 -2.018 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.156 -14.073 0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.391 -15.147 0.020 1.00 0.00 H new ATOM 862 N ILE A 63 -8.451 -12.304 -1.529 1.00 0.00 N ATOM 863 CA ILE A 63 -9.183 -11.140 -2.013 1.00 0.00 C ATOM 864 C ILE A 63 -8.342 -10.330 -2.994 1.00 0.00 C ATOM 865 O ILE A 63 -8.751 -10.093 -4.131 1.00 0.00 O ATOM 866 CB ILE A 63 -9.619 -10.226 -0.852 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.431 -11.020 0.173 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.427 -9.050 -1.379 1.00 0.00 C ATOM 869 CD1 ILE A 63 -10.944 -10.178 1.320 1.00 0.00 C ATOM 0 H ILE A 63 -7.753 -12.097 -0.815 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.070 -11.515 -2.522 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.727 -9.838 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.277 -11.489 -0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.812 -11.824 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.728 -8.413 -0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.818 -8.473 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.315 -9.419 -1.893 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.511 -10.806 2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.102 -9.730 1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.590 -9.390 0.933 1.00 0.00 H new ATOM 881 N HIS A 64 -7.162 -9.911 -2.547 1.00 0.00 N ATOM 882 CA HIS A 64 -6.261 -9.129 -3.387 1.00 0.00 C ATOM 883 C HIS A 64 -5.902 -9.894 -4.657 1.00 0.00 C ATOM 884 O HIS A 64 -5.844 -11.124 -4.659 1.00 0.00 O ATOM 885 CB HIS A 64 -4.990 -8.774 -2.615 1.00 0.00 C ATOM 886 CG HIS A 64 -4.078 -7.846 -3.357 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.763 -7.951 -3.659 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.495 -6.641 -3.881 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.413 -6.820 -4.354 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.477 -6.046 -4.476 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.808 -10.100 -1.609 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.774 -8.210 -3.670 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.267 -8.316 -1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.449 -9.691 -2.380 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.147 -8.726 -3.416 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.498 -6.245 -3.815 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.428 -6.599 -4.738 1.00 0.00 H new ATOM 898 N LYS A 65 -5.663 -9.159 -5.737 1.00 0.00 N ATOM 899 CA LYS A 65 -5.309 -9.766 -7.015 1.00 0.00 C ATOM 900 C LYS A 65 -4.356 -8.870 -7.798 1.00 0.00 C ATOM 901 O LYS A 65 -3.952 -7.811 -7.320 1.00 0.00 O ATOM 902 CB LYS A 65 -6.568 -10.036 -7.841 1.00 0.00 C ATOM 903 CG LYS A 65 -7.558 -10.963 -7.157 1.00 0.00 C ATOM 904 CD LYS A 65 -7.076 -12.403 -7.174 1.00 0.00 C ATOM 905 CE LYS A 65 -7.977 -13.303 -6.342 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.839 -14.735 -6.725 1.00 0.00 N ATOM 0 H LYS A 65 -5.708 -8.140 -5.753 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.806 -10.711 -6.812 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.061 -9.088 -8.057 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.278 -10.470 -8.798 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.708 -10.641 -6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.525 -10.896 -7.656 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.047 -12.766 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.057 -12.451 -6.790 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.733 -13.185 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.014 -12.993 -6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.469 -15.315 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.096 -14.853 -7.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.855 -15.039 -6.582 1.00 0.00 H new ATOM 920 N GLU A 66 -4.002 -9.301 -9.005 1.00 0.00 N ATOM 921 CA GLU A 66 -3.097 -8.536 -9.854 1.00 0.00 C ATOM 922 C GLU A 66 -3.820 -7.355 -10.496 1.00 0.00 C ATOM 923 O GLU A 66 -3.272 -6.258 -10.597 1.00 0.00 O ATOM 924 CB GLU A 66 -2.499 -9.433 -10.940 1.00 0.00 C ATOM 925 CG GLU A 66 -3.539 -10.050 -11.860 1.00 0.00 C ATOM 926 CD GLU A 66 -3.046 -11.318 -12.530 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.909 -12.344 -11.832 1.00 0.00 O ATOM 928 OE2 GLU A 66 -2.799 -11.284 -13.754 1.00 0.00 O ATOM 0 H GLU A 66 -4.328 -10.176 -9.416 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.293 -8.151 -9.228 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.799 -8.849 -11.537 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.926 -10.230 -10.466 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.439 -10.273 -11.287 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -3.819 -9.325 -12.624 1.00 0.00 H new ATOM 935 N ASP A 67 -5.054 -7.590 -10.928 1.00 0.00 N ATOM 936 CA ASP A 67 -5.854 -6.547 -11.559 1.00 0.00 C ATOM 937 C ASP A 67 -6.046 -5.363 -10.616 1.00 0.00 C ATOM 938 O ASP A 67 -6.080 -4.210 -11.049 1.00 0.00 O ATOM 939 CB ASP A 67 -7.215 -7.103 -11.982 1.00 0.00 C ATOM 940 CG ASP A 67 -8.255 -6.015 -12.164 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.005 -5.083 -12.955 1.00 0.00 O ATOM 942 OD2 ASP A 67 -9.318 -6.095 -11.513 1.00 0.00 O ATOM 0 H ASP A 67 -5.522 -8.493 -10.853 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.320 -6.201 -12.444 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.104 -7.655 -12.915 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.563 -7.812 -11.231 1.00 0.00 H new ATOM 947 N HIS A 68 -6.172 -5.655 -9.326 1.00 0.00 N ATOM 948 CA HIS A 68 -6.361 -4.615 -8.321 1.00 0.00 C ATOM 949 C HIS A 68 -5.376 -3.470 -8.533 1.00 0.00 C ATOM 950 O HIS A 68 -4.290 -3.667 -9.079 1.00 0.00 O ATOM 951 CB HIS A 68 -6.193 -5.196 -6.917 1.00 0.00 C ATOM 952 CG HIS A 68 -7.316 -6.095 -6.501 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.714 -6.245 -5.190 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.129 -6.892 -7.234 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.722 -7.097 -5.133 1.00 0.00 C ATOM 956 NE2 HIS A 68 -8.994 -7.504 -6.360 1.00 0.00 N ATOM 0 H HIS A 68 -6.147 -6.603 -8.952 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.373 -4.224 -8.424 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.257 -5.753 -6.873 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.110 -4.378 -6.202 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.102 -7.022 -8.306 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.236 -7.408 -4.236 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.727 -8.165 -6.617 1.00 0.00 H new ATOM 964 N GLN A 69 -5.762 -2.275 -8.097 1.00 0.00 N ATOM 965 CA GLN A 69 -4.912 -1.099 -8.241 1.00 0.00 C ATOM 966 C GLN A 69 -4.260 -0.733 -6.912 1.00 0.00 C ATOM 967 O GLN A 69 -4.678 -1.202 -5.853 1.00 0.00 O ATOM 968 CB GLN A 69 -5.727 0.085 -8.766 1.00 0.00 C ATOM 969 CG GLN A 69 -5.950 0.051 -10.269 1.00 0.00 C ATOM 970 CD GLN A 69 -6.216 1.425 -10.851 1.00 0.00 C ATOM 971 OE1 GLN A 69 -5.311 2.078 -11.371 1.00 0.00 O ATOM 972 NE2 GLN A 69 -7.464 1.873 -10.766 1.00 0.00 N ATOM 0 H GLN A 69 -6.657 -2.096 -7.642 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.126 -1.336 -8.958 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.694 0.101 -8.264 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.217 1.012 -8.504 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.074 -0.381 -10.753 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.793 -0.603 -10.493 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -8.183 1.298 -10.327 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -7.703 2.791 -11.140 1.00 0.00 H new ATOM 981 N LEU A 70 -3.233 0.108 -6.974 1.00 0.00 N ATOM 982 CA LEU A 70 -2.522 0.537 -5.775 1.00 0.00 C ATOM 983 C LEU A 70 -2.447 2.059 -5.702 1.00 0.00 C ATOM 984 O LEU A 70 -2.303 2.732 -6.722 1.00 0.00 O ATOM 985 CB LEU A 70 -1.112 -0.056 -5.754 1.00 0.00 C ATOM 986 CG LEU A 70 -1.024 -1.581 -5.832 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.427 -2.028 -5.908 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.718 -2.217 -4.637 1.00 0.00 C ATOM 0 H LEU A 70 -2.874 0.506 -7.842 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.074 0.176 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.551 0.364 -6.589 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.616 0.270 -4.840 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.532 -1.909 -6.739 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.470 -3.116 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.893 -1.601 -6.796 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.959 -1.688 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.645 -3.302 -4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.239 -1.882 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.768 -1.923 -4.627 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.543 2.593 -4.488 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.485 4.036 -4.283 1.00 0.00 C ATOM 1002 C GLU A 71 -1.209 4.429 -3.543 1.00 0.00 C ATOM 1003 O GLU A 71 -0.998 4.071 -2.384 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.709 4.512 -3.499 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.704 6.004 -3.209 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.086 6.540 -2.889 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.511 6.429 -1.720 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.742 7.072 -3.809 1.00 0.00 O ATOM 0 H GLU A 71 -2.661 2.049 -3.633 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.480 4.516 -5.261 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.609 4.263 -4.061 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.760 3.967 -2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.037 6.205 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.302 6.537 -4.071 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.337 5.183 -4.229 1.00 0.00 N ATOM 1016 CA PRO A 72 0.933 5.641 -3.657 1.00 0.00 C ATOM 1017 C PRO A 72 0.734 6.689 -2.567 1.00 0.00 C ATOM 1018 O PRO A 72 0.477 7.858 -2.857 1.00 0.00 O ATOM 1019 CB PRO A 72 1.663 6.250 -4.857 1.00 0.00 C ATOM 1020 CG PRO A 72 0.578 6.654 -5.795 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.523 5.646 -5.614 1.00 0.00 C ATOM 0 HA PRO A 72 1.479 4.830 -3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.268 7.106 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.337 5.528 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.225 7.661 -5.573 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.935 6.661 -6.825 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.506 6.094 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.438 4.826 -6.327 1.00 0.00 H new ATOM 1029 N ILE A 73 0.854 6.263 -1.314 1.00 0.00 N ATOM 1030 CA ILE A 73 0.688 7.165 -0.182 1.00 0.00 C ATOM 1031 C ILE A 73 2.032 7.713 0.286 1.00 0.00 C ATOM 1032 O ILE A 73 2.759 7.053 1.028 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.007 6.464 1.000 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.356 5.892 0.560 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.189 7.433 2.159 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.963 4.935 1.563 1.00 0.00 C ATOM 0 H ILE A 73 1.066 5.299 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 73 0.061 7.989 -0.525 1.00 0.00 H new ATOM 0 HB ILE A 73 0.623 5.641 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.051 6.714 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.230 5.376 -0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.682 6.922 2.986 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.785 7.797 2.486 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.801 8.275 1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.918 4.569 1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.288 4.094 1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.122 5.452 2.509 1.00 0.00 H new ATOM 1048 N TYR A 74 2.355 8.925 -0.152 1.00 0.00 N ATOM 1049 CA TYR A 74 3.612 9.562 0.221 1.00 0.00 C ATOM 1050 C TYR A 74 3.643 9.874 1.714 1.00 0.00 C ATOM 1051 O TYR A 74 4.621 9.578 2.401 1.00 0.00 O ATOM 1052 CB TYR A 74 3.815 10.847 -0.584 1.00 0.00 C ATOM 1053 CG TYR A 74 4.206 10.604 -2.024 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.464 9.750 -2.831 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.318 11.227 -2.578 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.818 9.525 -4.148 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.678 11.009 -3.893 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.926 10.156 -4.674 1.00 0.00 C ATOM 1059 OH TYR A 74 5.282 9.935 -5.985 1.00 0.00 O ATOM 0 H TYR A 74 1.764 9.486 -0.766 1.00 0.00 H new ATOM 0 HA TYR A 74 4.422 8.868 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.894 11.430 -0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.586 11.449 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.596 9.254 -2.422 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.911 11.893 -1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.230 8.859 -4.762 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.544 11.504 -4.308 1.00 0.00 H new ATOM 0 HH TYR A 74 6.084 10.456 -6.198 1.00 0.00 H new ATOM 1069 N ARG A 75 2.565 10.473 2.209 1.00 0.00 N ATOM 1070 CA ARG A 75 2.468 10.825 3.620 1.00 0.00 C ATOM 1071 C ARG A 75 1.298 10.103 4.282 1.00 0.00 C ATOM 1072 O ARG A 75 0.275 9.845 3.647 1.00 0.00 O ATOM 1073 CB ARG A 75 2.302 12.338 3.779 1.00 0.00 C ATOM 1074 CG ARG A 75 3.597 13.114 3.600 1.00 0.00 C ATOM 1075 CD ARG A 75 4.363 13.229 4.909 1.00 0.00 C ATOM 1076 NE ARG A 75 3.897 14.352 5.719 1.00 0.00 N ATOM 1077 CZ ARG A 75 4.424 14.679 6.894 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.428 13.972 7.393 1.00 0.00 N ATOM 1079 NH2 ARG A 75 3.946 15.715 7.571 1.00 0.00 N ATOM 0 H ARG A 75 1.747 10.725 1.654 1.00 0.00 H new ATOM 0 HA ARG A 75 3.390 10.513 4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.572 12.693 3.052 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.896 12.549 4.768 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.220 12.618 2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.375 14.111 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.254 12.304 5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.425 13.351 4.698 1.00 0.00 H new ATOM 0 HE ARG A 75 3.125 14.916 5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 75 5.798 13.175 6.875 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.831 14.225 8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 75 3.173 16.261 7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 75 4.351 15.966 8.473 1.00 0.00 H new