USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 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 40 GLN : amide:sc= -0.694 K(o=-0.74,f=-2) USER MOD Set 1.2: A 69 GLN : amide:sc= -0.0441 K(o=-0.74,f=-2.3) USER MOD Set 2.1: A 39 CYS SG : rot -155:sc= -0.151 USER MOD Set 2.2: A 42 CYS SG : rot 36:sc= 0.697 USER MOD Set 2.3: A 64 HIS :FLIP no HE2:sc= -4.72! C(o=-12!,f=-11!) USER MOD Set 2.4: A 68 HIS : no HD1:sc= -6.42! C(o=-11!,f=-13!) USER MOD Set 3.1: A 24 CYS SG : rot 151:sc= -0.201 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -3.57! C(o=-14!,f=-7.4!) USER MOD Set 3.3: A 27 CYS SG : rot -51:sc= -1.93! USER MOD Set 3.4: A 51 CYS SG : rot -125:sc= -0.614 USER MOD Set 3.5: A 54 CYS SG : rot -105:sc= -1.06 USER MOD Single : A 18 GLN : amide:sc= -0.0553 K(o=-0.055,f=-0.97) USER MOD Single : A 19 HIS : no HD1:sc= -0.708 X(o=-0.71,f=-1.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -2.83 X(o=-2.8,f=-3.3) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -97:sc= 0.651 USER MOD Single : A 57 CYS SG : rot 158:sc= -1.03 USER MOD Single : A 59 HIS : no HD1:sc=-0.00315 X(o=-0.0031,f=-0.35) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.772 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.372 8.096 7.826 1.00 0.00 N ATOM 214 CA GLN A 18 7.428 6.799 8.489 1.00 0.00 C ATOM 215 C GLN A 18 6.043 6.365 8.955 1.00 0.00 C ATOM 216 O GLN A 18 5.559 6.809 9.997 1.00 0.00 O ATOM 217 CB GLN A 18 8.387 6.852 9.680 1.00 0.00 C ATOM 218 CG GLN A 18 8.186 8.069 10.568 1.00 0.00 C ATOM 219 CD GLN A 18 8.798 7.896 11.944 1.00 0.00 C ATOM 220 OE1 GLN A 18 8.777 6.804 12.512 1.00 0.00 O ATOM 221 NE2 GLN A 18 9.350 8.974 12.487 1.00 0.00 N ATOM 0 HA GLN A 18 7.794 6.067 7.769 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.260 5.950 10.279 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.413 6.847 9.311 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.626 8.942 10.086 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.119 8.266 10.671 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.345 9.859 11.981 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.779 8.917 13.411 1.00 0.00 H new ATOM 230 N HIS A 19 5.407 5.494 8.177 1.00 0.00 N ATOM 231 CA HIS A 19 4.076 5.000 8.510 1.00 0.00 C ATOM 232 C HIS A 19 4.153 3.905 9.570 1.00 0.00 C ATOM 233 O HIS A 19 4.689 2.824 9.323 1.00 0.00 O ATOM 234 CB HIS A 19 3.379 4.466 7.259 1.00 0.00 C ATOM 235 CG HIS A 19 3.474 5.387 6.081 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.449 6.223 5.695 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.483 5.601 5.205 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.821 6.911 4.630 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.052 6.552 4.313 1.00 0.00 N ATOM 0 H HIS A 19 5.792 5.116 7.312 1.00 0.00 H new ATOM 0 HA HIS A 19 3.497 5.831 8.912 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.815 3.503 6.993 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.328 4.288 7.487 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.447 5.115 5.207 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.221 7.642 4.108 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.595 6.921 3.532 1.00 0.00 H new ATOM 247 N VAL A 20 3.615 4.192 10.751 1.00 0.00 N ATOM 248 CA VAL A 20 3.622 3.232 11.848 1.00 0.00 C ATOM 249 C VAL A 20 2.325 2.432 11.887 1.00 0.00 C ATOM 250 O VAL A 20 1.251 2.956 11.596 1.00 0.00 O ATOM 251 CB VAL A 20 3.821 3.933 13.206 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.825 2.915 14.336 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.108 4.743 13.203 1.00 0.00 C ATOM 0 H VAL A 20 3.169 5.082 10.972 1.00 0.00 H new ATOM 0 HA VAL A 20 4.458 2.555 11.671 1.00 0.00 H new ATOM 0 HB VAL A 20 2.988 4.617 13.368 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.967 3.428 15.287 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.874 2.382 14.349 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.637 2.204 14.183 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.233 5.231 14.169 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.954 4.081 13.019 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.061 5.498 12.418 1.00 0.00 H new ATOM 263 N GLY A 21 2.433 1.157 12.250 1.00 0.00 N ATOM 264 CA GLY A 21 1.261 0.304 12.320 1.00 0.00 C ATOM 265 C GLY A 21 1.019 -0.457 11.032 1.00 0.00 C ATOM 266 O GLY A 21 0.565 -1.602 11.055 1.00 0.00 O ATOM 0 H GLY A 21 3.311 0.700 12.497 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.380 -0.404 13.140 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.386 0.912 12.549 1.00 0.00 H new ATOM 270 N PHE A 22 1.322 0.178 9.905 1.00 0.00 N ATOM 271 CA PHE A 22 1.133 -0.446 8.601 1.00 0.00 C ATOM 272 C PHE A 22 2.365 -1.252 8.200 1.00 0.00 C ATOM 273 O PHE A 22 3.493 -0.768 8.286 1.00 0.00 O ATOM 274 CB PHE A 22 0.838 0.617 7.541 1.00 0.00 C ATOM 275 CG PHE A 22 -0.319 1.509 7.892 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.121 2.663 8.633 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.604 1.194 7.481 1.00 0.00 C ATOM 278 CE1 PHE A 22 -1.183 3.484 8.958 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.670 2.012 7.802 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.459 3.160 8.541 1.00 0.00 C ATOM 0 H PHE A 22 1.700 1.125 9.868 1.00 0.00 H new ATOM 0 HA PHE A 22 0.283 -1.125 8.671 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.728 1.230 7.395 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.631 0.124 6.591 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.875 2.923 8.960 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.774 0.298 6.903 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.016 4.379 9.538 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.667 1.754 7.476 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.290 3.803 8.792 1.00 0.00 H new ATOM 290 N LYS A 23 2.140 -2.486 7.762 1.00 0.00 N ATOM 291 CA LYS A 23 3.229 -3.362 7.346 1.00 0.00 C ATOM 292 C LYS A 23 3.026 -3.840 5.912 1.00 0.00 C ATOM 293 O LYS A 23 1.903 -4.119 5.493 1.00 0.00 O ATOM 294 CB LYS A 23 3.331 -4.565 8.286 1.00 0.00 C ATOM 295 CG LYS A 23 4.354 -5.597 7.845 1.00 0.00 C ATOM 296 CD LYS A 23 3.947 -7.000 8.262 1.00 0.00 C ATOM 297 CE LYS A 23 5.160 -7.897 8.458 1.00 0.00 C ATOM 298 NZ LYS A 23 4.865 -9.038 9.369 1.00 0.00 N ATOM 0 H LYS A 23 1.212 -2.903 7.686 1.00 0.00 H new ATOM 0 HA LYS A 23 4.157 -2.793 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.589 -4.214 9.285 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.354 -5.042 8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.468 -5.557 6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.325 -5.355 8.277 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.374 -6.954 9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.293 -7.431 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.489 -8.279 7.492 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.983 -7.310 8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.716 -9.625 9.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.576 -8.674 10.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.097 -9.613 8.968 1.00 0.00 H new ATOM 312 N CYS A 24 4.120 -3.933 5.164 1.00 0.00 N ATOM 313 CA CYS A 24 4.063 -4.379 3.777 1.00 0.00 C ATOM 314 C CYS A 24 3.587 -5.826 3.689 1.00 0.00 C ATOM 315 O CYS A 24 4.097 -6.701 4.389 1.00 0.00 O ATOM 316 CB CYS A 24 5.438 -4.242 3.118 1.00 0.00 C ATOM 317 SG CYS A 24 5.468 -4.706 1.357 1.00 0.00 S ATOM 0 H CYS A 24 5.057 -3.705 5.495 1.00 0.00 H new ATOM 0 HA CYS A 24 3.349 -3.748 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.775 -3.210 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.152 -4.864 3.659 1.00 0.00 H new ATOM 0 HG CYS A 24 6.387 -4.022 0.744 1.00 0.00 H new ATOM 322 N ASP A 25 2.607 -6.069 2.826 1.00 0.00 N ATOM 323 CA ASP A 25 2.062 -7.410 2.646 1.00 0.00 C ATOM 324 C ASP A 25 2.788 -8.144 1.522 1.00 0.00 C ATOM 325 O ASP A 25 2.248 -9.077 0.928 1.00 0.00 O ATOM 326 CB ASP A 25 0.565 -7.338 2.342 1.00 0.00 C ATOM 327 CG ASP A 25 -0.273 -7.181 3.595 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.552 -8.205 4.254 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.651 -6.035 3.917 1.00 0.00 O ATOM 0 H ASP A 25 2.174 -5.355 2.240 1.00 0.00 H new ATOM 0 HA ASP A 25 2.210 -7.964 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.373 -6.499 1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.260 -8.242 1.815 1.00 0.00 H new ATOM 334 N ASN A 26 4.013 -7.716 1.236 1.00 0.00 N ATOM 335 CA ASN A 26 4.811 -8.332 0.183 1.00 0.00 C ATOM 336 C ASN A 26 6.122 -8.876 0.742 1.00 0.00 C ATOM 337 O ASN A 26 6.381 -10.079 0.689 1.00 0.00 O ATOM 338 CB ASN A 26 5.099 -7.318 -0.927 1.00 0.00 C ATOM 339 CG ASN A 26 5.904 -7.918 -2.063 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.166 -8.233 -1.792 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.399 -8.096 -3.171 1.00 0.00 N flip ATOM 0 H ASN A 26 4.475 -6.945 1.719 1.00 0.00 H new ATOM 0 HA ASN A 26 4.240 -9.163 -0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.157 -6.933 -1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.642 -6.470 -0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.426 -7.839 -3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.954 -8.500 -3.925 1.00 0.00 H new ATOM 348 N CYS A 27 6.947 -7.982 1.278 1.00 0.00 N ATOM 349 CA CYS A 27 8.231 -8.371 1.847 1.00 0.00 C ATOM 350 C CYS A 27 8.127 -8.540 3.360 1.00 0.00 C ATOM 351 O CYS A 27 8.700 -9.466 3.933 1.00 0.00 O ATOM 352 CB CYS A 27 9.299 -7.327 1.512 1.00 0.00 C ATOM 353 SG CYS A 27 9.001 -5.693 2.260 1.00 0.00 S ATOM 0 H CYS A 27 6.748 -6.983 1.330 1.00 0.00 H new ATOM 0 HA CYS A 27 8.518 -9.328 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.269 -7.696 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.355 -7.214 0.429 1.00 0.00 H new ATOM 0 HG CYS A 27 7.787 -5.310 1.997 1.00 0.00 H new ATOM 358 N GLY A 28 7.390 -7.638 4.001 1.00 0.00 N ATOM 359 CA GLY A 28 7.224 -7.704 5.442 1.00 0.00 C ATOM 360 C GLY A 28 7.975 -6.603 6.164 1.00 0.00 C ATOM 361 O GLY A 28 8.452 -6.799 7.282 1.00 0.00 O ATOM 0 H GLY A 28 6.905 -6.863 3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.164 -7.636 5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.572 -8.673 5.801 1.00 0.00 H new ATOM 365 N ILE A 29 8.083 -5.444 5.523 1.00 0.00 N ATOM 366 CA ILE A 29 8.782 -4.309 6.111 1.00 0.00 C ATOM 367 C ILE A 29 7.834 -3.450 6.941 1.00 0.00 C ATOM 368 O ILE A 29 6.837 -2.939 6.432 1.00 0.00 O ATOM 369 CB ILE A 29 9.439 -3.431 5.030 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.161 -2.245 5.674 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.395 -2.945 4.036 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.360 -1.767 4.886 1.00 0.00 C ATOM 0 H ILE A 29 7.695 -5.267 4.596 1.00 0.00 H new ATOM 0 HA ILE A 29 9.559 -4.717 6.757 1.00 0.00 H new ATOM 0 HB ILE A 29 10.173 -4.031 4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.458 -1.420 5.786 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.484 -2.527 6.676 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.875 -2.326 3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.921 -3.802 3.558 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.640 -2.358 4.559 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.822 -0.925 5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.083 -2.578 4.795 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.041 -1.453 3.892 1.00 0.00 H new ATOM 384 N GLU A 30 8.155 -3.293 8.222 1.00 0.00 N ATOM 385 CA GLU A 30 7.332 -2.494 9.122 1.00 0.00 C ATOM 386 C GLU A 30 8.174 -1.907 10.252 1.00 0.00 C ATOM 387 O GLU A 30 9.015 -2.580 10.847 1.00 0.00 O ATOM 388 CB GLU A 30 6.200 -3.344 9.704 1.00 0.00 C ATOM 389 CG GLU A 30 5.558 -2.739 10.941 1.00 0.00 C ATOM 390 CD GLU A 30 4.593 -3.690 11.622 1.00 0.00 C ATOM 391 OE1 GLU A 30 5.063 -4.657 12.256 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.369 -3.467 11.521 1.00 0.00 O ATOM 0 H GLU A 30 8.978 -3.708 8.659 1.00 0.00 H new ATOM 0 HA GLU A 30 6.902 -1.673 8.548 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.435 -3.487 8.941 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.589 -4.331 9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.338 -2.451 11.647 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.028 -1.828 10.662 1.00 0.00 H new ATOM 399 N PRO A 31 7.942 -0.621 10.555 1.00 0.00 N ATOM 400 CA PRO A 31 6.943 0.190 9.853 1.00 0.00 C ATOM 401 C PRO A 31 7.353 0.500 8.417 1.00 0.00 C ATOM 402 O PRO A 31 8.524 0.383 8.057 1.00 0.00 O ATOM 403 CB PRO A 31 6.884 1.476 10.682 1.00 0.00 C ATOM 404 CG PRO A 31 8.215 1.560 11.346 1.00 0.00 C ATOM 405 CD PRO A 31 8.639 0.141 11.605 1.00 0.00 C ATOM 0 HA PRO A 31 5.986 -0.324 9.770 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.701 2.346 10.051 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.078 1.438 11.415 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.937 2.073 10.710 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.152 2.124 12.276 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.721 0.026 11.534 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.348 -0.190 12.602 1.00 0.00 H new ATOM 413 N ILE A 32 6.381 0.897 7.602 1.00 0.00 N ATOM 414 CA ILE A 32 6.642 1.225 6.206 1.00 0.00 C ATOM 415 C ILE A 32 7.162 2.651 6.065 1.00 0.00 C ATOM 416 O ILE A 32 6.485 3.608 6.440 1.00 0.00 O ATOM 417 CB ILE A 32 5.377 1.064 5.344 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.909 -0.393 5.352 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.642 1.532 3.921 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.507 -0.581 4.818 1.00 0.00 C ATOM 0 H ILE A 32 5.406 0.999 7.884 1.00 0.00 H new ATOM 0 HA ILE A 32 7.402 0.527 5.854 1.00 0.00 H new ATOM 0 HB ILE A 32 4.586 1.683 5.768 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.599 -0.991 4.756 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.955 -0.775 6.372 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.738 1.412 3.324 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.933 2.582 3.932 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.446 0.938 3.486 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.243 -1.638 4.854 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.806 -0.011 5.428 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.460 -0.230 3.787 1.00 0.00 H new ATOM 432 N GLN A 33 8.367 2.785 5.519 1.00 0.00 N ATOM 433 CA GLN A 33 8.976 4.096 5.327 1.00 0.00 C ATOM 434 C GLN A 33 8.918 4.514 3.861 1.00 0.00 C ATOM 435 O GLN A 33 9.164 3.707 2.965 1.00 0.00 O ATOM 436 CB GLN A 33 10.428 4.082 5.808 1.00 0.00 C ATOM 437 CG GLN A 33 11.313 3.111 5.043 1.00 0.00 C ATOM 438 CD GLN A 33 12.545 2.702 5.827 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.644 3.203 5.584 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.368 1.788 6.774 1.00 0.00 N ATOM 0 H GLN A 33 8.940 2.003 5.202 1.00 0.00 H new ATOM 0 HA GLN A 33 8.412 4.820 5.915 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.842 5.086 5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.449 3.823 6.867 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.736 2.221 4.790 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.621 3.569 4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.440 1.400 6.941 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.160 1.474 7.334 1.00 0.00 H new ATOM 449 N GLY A 34 8.590 5.780 3.625 1.00 0.00 N ATOM 450 CA GLY A 34 8.505 6.283 2.266 1.00 0.00 C ATOM 451 C GLY A 34 7.074 6.410 1.783 1.00 0.00 C ATOM 452 O GLY A 34 6.284 7.166 2.351 1.00 0.00 O ATOM 0 H GLY A 34 8.382 6.467 4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.991 7.257 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.052 5.616 1.600 1.00 0.00 H new ATOM 456 N VAL A 35 6.737 5.670 0.732 1.00 0.00 N ATOM 457 CA VAL A 35 5.391 5.704 0.172 1.00 0.00 C ATOM 458 C VAL A 35 4.657 4.392 0.427 1.00 0.00 C ATOM 459 O VAL A 35 5.141 3.319 0.066 1.00 0.00 O ATOM 460 CB VAL A 35 5.420 5.978 -1.343 1.00 0.00 C ATOM 461 CG1 VAL A 35 4.013 5.939 -1.920 1.00 0.00 C ATOM 462 CG2 VAL A 35 6.085 7.316 -1.630 1.00 0.00 C ATOM 0 H VAL A 35 7.378 5.039 0.251 1.00 0.00 H new ATOM 0 HA VAL A 35 4.861 6.516 0.670 1.00 0.00 H new ATOM 0 HB VAL A 35 6.007 5.196 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.054 6.135 -2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.576 4.956 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.400 6.699 -1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.097 7.493 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.528 8.112 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.108 7.302 -1.253 1.00 0.00 H new ATOM 472 N ARG A 36 3.487 4.486 1.049 1.00 0.00 N ATOM 473 CA ARG A 36 2.686 3.307 1.353 1.00 0.00 C ATOM 474 C ARG A 36 1.642 3.064 0.267 1.00 0.00 C ATOM 475 O ARG A 36 0.621 3.749 0.210 1.00 0.00 O ATOM 476 CB ARG A 36 1.998 3.467 2.710 1.00 0.00 C ATOM 477 CG ARG A 36 0.963 2.391 2.998 1.00 0.00 C ATOM 478 CD ARG A 36 0.638 2.315 4.482 1.00 0.00 C ATOM 479 NE ARG A 36 -0.108 3.484 4.940 1.00 0.00 N ATOM 480 CZ ARG A 36 -1.419 3.629 4.777 1.00 0.00 C ATOM 481 NH1 ARG A 36 -2.124 2.684 4.171 1.00 0.00 N ATOM 482 NH2 ARG A 36 -2.026 4.722 5.222 1.00 0.00 N ATOM 0 H ARG A 36 3.072 5.367 1.353 1.00 0.00 H new ATOM 0 HA ARG A 36 3.353 2.446 1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.754 3.452 3.495 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.516 4.444 2.751 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.053 2.600 2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.335 1.425 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.057 1.414 4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.563 2.230 5.052 1.00 0.00 H new ATOM 0 HE ARG A 36 0.405 4.230 5.410 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.660 1.843 3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.130 2.798 4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.486 5.451 5.689 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.032 4.833 5.097 1.00 0.00 H new ATOM 496 N TRP A 37 1.907 2.087 -0.593 1.00 0.00 N ATOM 497 CA TRP A 37 0.991 1.755 -1.678 1.00 0.00 C ATOM 498 C TRP A 37 -0.233 1.015 -1.149 1.00 0.00 C ATOM 499 O TRP A 37 -0.196 -0.198 -0.943 1.00 0.00 O ATOM 500 CB TRP A 37 1.702 0.902 -2.730 1.00 0.00 C ATOM 501 CG TRP A 37 2.706 1.670 -3.536 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.033 1.826 -3.257 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.462 2.386 -4.752 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.630 2.597 -4.226 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.687 2.952 -5.155 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.329 2.603 -5.540 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.808 3.720 -6.310 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.450 3.366 -6.686 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.682 3.916 -7.062 1.00 0.00 C ATOM 0 H TRP A 37 2.748 1.511 -0.560 1.00 0.00 H new ATOM 0 HA TRP A 37 0.660 2.686 -2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.203 0.070 -2.235 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.959 0.472 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.540 1.406 -2.401 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.615 2.862 -4.250 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.375 2.182 -5.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.757 4.146 -6.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.580 3.541 -7.302 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.744 4.507 -7.964 1.00 0.00 H new ATOM 520 N HIS A 38 -1.318 1.753 -0.933 1.00 0.00 N ATOM 521 CA HIS A 38 -2.554 1.166 -0.429 1.00 0.00 C ATOM 522 C HIS A 38 -3.466 0.750 -1.579 1.00 0.00 C ATOM 523 O HIS A 38 -3.886 1.581 -2.384 1.00 0.00 O ATOM 524 CB HIS A 38 -3.281 2.157 0.481 1.00 0.00 C ATOM 525 CG HIS A 38 -4.771 2.012 0.455 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.453 1.106 1.240 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.712 2.665 -0.266 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.748 1.207 1.002 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.932 2.147 0.092 1.00 0.00 N ATOM 0 H HIS A 38 -1.366 2.758 -1.099 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.296 0.277 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.929 2.024 1.504 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.018 3.172 0.183 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.536 3.448 -0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.524 0.621 1.471 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.834 2.440 -0.284 1.00 0.00 H new ATOM 537 N CYS A 39 -3.769 -0.542 -1.650 1.00 0.00 N ATOM 538 CA CYS A 39 -4.630 -1.070 -2.701 1.00 0.00 C ATOM 539 C CYS A 39 -5.928 -0.273 -2.793 1.00 0.00 C ATOM 540 O CYS A 39 -6.419 0.248 -1.792 1.00 0.00 O ATOM 541 CB CYS A 39 -4.941 -2.545 -2.442 1.00 0.00 C ATOM 542 SG CYS A 39 -5.855 -3.360 -3.791 1.00 0.00 S ATOM 0 H CYS A 39 -3.430 -1.243 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.101 -0.979 -3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.005 -3.079 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.521 -2.627 -1.523 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.514 -4.376 -3.317 1.00 0.00 H new ATOM 547 N GLN A 40 -6.477 -0.183 -4.000 1.00 0.00 N ATOM 548 CA GLN A 40 -7.717 0.551 -4.221 1.00 0.00 C ATOM 549 C GLN A 40 -8.895 -0.405 -4.373 1.00 0.00 C ATOM 550 O GLN A 40 -9.981 -0.156 -3.848 1.00 0.00 O ATOM 551 CB GLN A 40 -7.597 1.433 -5.465 1.00 0.00 C ATOM 552 CG GLN A 40 -6.341 2.289 -5.486 1.00 0.00 C ATOM 553 CD GLN A 40 -6.417 3.413 -6.500 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.374 3.507 -7.269 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.406 4.274 -6.506 1.00 0.00 N ATOM 0 H GLN A 40 -6.083 -0.609 -4.839 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.896 1.184 -3.352 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.609 0.799 -6.352 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.470 2.083 -5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.177 2.710 -4.494 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.480 1.659 -5.711 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.633 4.158 -5.851 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.402 5.052 -7.166 1.00 0.00 H new ATOM 564 N ASP A 41 -8.674 -1.499 -5.094 1.00 0.00 N ATOM 565 CA ASP A 41 -9.718 -2.493 -5.314 1.00 0.00 C ATOM 566 C ASP A 41 -10.196 -3.082 -3.991 1.00 0.00 C ATOM 567 O ASP A 41 -11.392 -3.098 -3.702 1.00 0.00 O ATOM 568 CB ASP A 41 -9.205 -3.608 -6.228 1.00 0.00 C ATOM 569 CG ASP A 41 -9.468 -3.323 -7.693 1.00 0.00 C ATOM 570 OD1 ASP A 41 -8.716 -2.521 -8.285 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.427 -3.900 -8.248 1.00 0.00 O ATOM 0 H ASP A 41 -7.782 -1.720 -5.536 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.561 -1.998 -5.795 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.134 -3.737 -6.073 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.683 -4.548 -5.952 1.00 0.00 H new ATOM 576 N CYS A 42 -9.252 -3.567 -3.190 1.00 0.00 N ATOM 577 CA CYS A 42 -9.575 -4.159 -1.898 1.00 0.00 C ATOM 578 C CYS A 42 -10.501 -3.247 -1.098 1.00 0.00 C ATOM 579 O CYS A 42 -10.490 -2.024 -1.246 1.00 0.00 O ATOM 580 CB CYS A 42 -8.296 -4.429 -1.103 1.00 0.00 C ATOM 581 SG CYS A 42 -7.381 -5.907 -1.647 1.00 0.00 S ATOM 0 H CYS A 42 -8.257 -3.561 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.089 -5.103 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.642 -3.561 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.552 -4.541 -0.050 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.470 -6.021 -2.939 1.00 0.00 H new ATOM 586 N PRO A 43 -11.323 -3.853 -0.228 1.00 0.00 N ATOM 587 CA PRO A 43 -12.270 -3.115 0.613 1.00 0.00 C ATOM 588 C PRO A 43 -11.570 -2.298 1.694 1.00 0.00 C ATOM 589 O PRO A 43 -10.368 -2.429 1.925 1.00 0.00 O ATOM 590 CB PRO A 43 -13.119 -4.221 1.245 1.00 0.00 C ATOM 591 CG PRO A 43 -12.242 -5.425 1.234 1.00 0.00 C ATOM 592 CD PRO A 43 -11.390 -5.306 0.001 1.00 0.00 C ATOM 0 HA PRO A 43 -12.847 -2.391 0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.419 -3.959 2.260 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.033 -4.392 0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.625 -5.467 2.132 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.835 -6.339 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.400 -5.735 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.835 -5.826 -0.847 1.00 0.00 H new ATOM 600 N PRO A 44 -12.338 -1.433 2.373 1.00 0.00 N ATOM 601 CA PRO A 44 -11.813 -0.578 3.442 1.00 0.00 C ATOM 602 C PRO A 44 -11.435 -1.373 4.687 1.00 0.00 C ATOM 603 O PRO A 44 -10.793 -0.849 5.597 1.00 0.00 O ATOM 604 CB PRO A 44 -12.977 0.368 3.744 1.00 0.00 C ATOM 605 CG PRO A 44 -14.194 -0.384 3.327 1.00 0.00 C ATOM 606 CD PRO A 44 -13.779 -1.225 2.151 1.00 0.00 C ATOM 0 HA PRO A 44 -10.898 -0.067 3.143 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.014 0.625 4.803 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.881 1.303 3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.565 -1.007 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.000 0.298 3.054 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.322 -2.170 2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.971 -0.717 1.206 1.00 0.00 H new ATOM 614 N GLU A 45 -11.837 -2.640 4.720 1.00 0.00 N ATOM 615 CA GLU A 45 -11.539 -3.506 5.855 1.00 0.00 C ATOM 616 C GLU A 45 -10.329 -4.388 5.564 1.00 0.00 C ATOM 617 O GLU A 45 -9.506 -4.640 6.443 1.00 0.00 O ATOM 618 CB GLU A 45 -12.751 -4.378 6.190 1.00 0.00 C ATOM 619 CG GLU A 45 -13.990 -3.582 6.561 1.00 0.00 C ATOM 620 CD GLU A 45 -13.957 -3.083 7.993 1.00 0.00 C ATOM 621 OE1 GLU A 45 -13.969 -3.925 8.915 1.00 0.00 O ATOM 622 OE2 GLU A 45 -13.918 -1.851 8.191 1.00 0.00 O ATOM 0 H GLU A 45 -12.369 -3.089 3.975 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.307 -2.873 6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.980 -5.012 5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.494 -5.040 7.017 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.086 -2.731 5.886 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.873 -4.204 6.417 1.00 0.00 H new ATOM 629 N MET A 46 -10.228 -4.854 4.324 1.00 0.00 N ATOM 630 CA MET A 46 -9.118 -5.708 3.916 1.00 0.00 C ATOM 631 C MET A 46 -8.106 -4.924 3.086 1.00 0.00 C ATOM 632 O MET A 46 -7.485 -5.467 2.172 1.00 0.00 O ATOM 633 CB MET A 46 -9.634 -6.905 3.115 1.00 0.00 C ATOM 634 CG MET A 46 -8.605 -8.010 2.944 1.00 0.00 C ATOM 635 SD MET A 46 -8.555 -9.136 4.352 1.00 0.00 S ATOM 636 CE MET A 46 -7.277 -10.277 3.827 1.00 0.00 C ATOM 0 H MET A 46 -10.901 -4.655 3.584 1.00 0.00 H new ATOM 0 HA MET A 46 -8.621 -6.070 4.816 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.514 -7.313 3.613 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.954 -6.563 2.131 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.831 -8.575 2.040 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.620 -7.565 2.804 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.129 -11.036 4.595 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.578 -10.757 2.896 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.345 -9.733 3.671 1.00 0.00 H new ATOM 646 N SER A 47 -7.946 -3.645 3.409 1.00 0.00 N ATOM 647 CA SER A 47 -7.012 -2.786 2.691 1.00 0.00 C ATOM 648 C SER A 47 -5.580 -3.288 2.848 1.00 0.00 C ATOM 649 O SER A 47 -5.154 -3.651 3.946 1.00 0.00 O ATOM 650 CB SER A 47 -7.118 -1.346 3.196 1.00 0.00 C ATOM 651 OG SER A 47 -6.660 -1.240 4.533 1.00 0.00 O ATOM 0 H SER A 47 -8.451 -3.180 4.164 1.00 0.00 H new ATOM 0 HA SER A 47 -7.273 -2.812 1.633 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.532 -0.688 2.554 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.154 -1.011 3.135 1.00 0.00 H new ATOM 0 HG SER A 47 -6.736 -0.310 4.832 1.00 0.00 H new ATOM 657 N LEU A 48 -4.841 -3.306 1.744 1.00 0.00 N ATOM 658 CA LEU A 48 -3.456 -3.764 1.758 1.00 0.00 C ATOM 659 C LEU A 48 -2.493 -2.585 1.662 1.00 0.00 C ATOM 660 O LEU A 48 -2.891 -1.471 1.320 1.00 0.00 O ATOM 661 CB LEU A 48 -3.208 -4.736 0.603 1.00 0.00 C ATOM 662 CG LEU A 48 -3.665 -6.177 0.829 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.431 -7.013 -0.419 1.00 0.00 C ATOM 664 CD2 LEU A 48 -2.944 -6.785 2.024 1.00 0.00 C ATOM 0 H LEU A 48 -5.178 -3.009 0.828 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.278 -4.279 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.712 -4.351 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.140 -4.745 0.385 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.734 -6.169 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.762 -8.036 -0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.994 -6.590 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.369 -7.013 -0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.282 -7.811 2.170 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.869 -6.780 1.842 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.164 -6.200 2.917 1.00 0.00 H new ATOM 676 N ASP A 49 -1.224 -2.839 1.964 1.00 0.00 N ATOM 677 CA ASP A 49 -0.202 -1.800 1.908 1.00 0.00 C ATOM 678 C ASP A 49 1.127 -2.370 1.423 1.00 0.00 C ATOM 679 O ASP A 49 1.631 -3.351 1.970 1.00 0.00 O ATOM 680 CB ASP A 49 -0.023 -1.157 3.285 1.00 0.00 C ATOM 681 CG ASP A 49 -0.210 -2.149 4.416 1.00 0.00 C ATOM 682 OD1 ASP A 49 0.025 -3.356 4.192 1.00 0.00 O ATOM 683 OD2 ASP A 49 -0.589 -1.720 5.525 1.00 0.00 O ATOM 0 H ASP A 49 -0.879 -3.755 2.250 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.530 -1.039 1.200 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.973 -0.718 3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.738 -0.342 3.398 1.00 0.00 H new ATOM 688 N PHE A 50 1.689 -1.750 0.390 1.00 0.00 N ATOM 689 CA PHE A 50 2.958 -2.196 -0.171 1.00 0.00 C ATOM 690 C PHE A 50 3.983 -1.066 -0.166 1.00 0.00 C ATOM 691 O PHE A 50 3.691 0.055 -0.584 1.00 0.00 O ATOM 692 CB PHE A 50 2.756 -2.710 -1.598 1.00 0.00 C ATOM 693 CG PHE A 50 1.700 -3.772 -1.709 1.00 0.00 C ATOM 694 CD1 PHE A 50 1.993 -5.093 -1.413 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.413 -3.448 -2.109 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.022 -6.072 -1.515 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.562 -4.423 -2.213 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.257 -5.736 -1.914 1.00 0.00 C ATOM 0 H PHE A 50 1.285 -0.937 -0.075 1.00 0.00 H new ATOM 0 HA PHE A 50 3.336 -3.008 0.451 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.487 -1.873 -2.242 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.700 -3.108 -1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.991 -5.361 -1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.169 -2.422 -2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.263 -7.099 -1.283 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.561 -4.158 -2.528 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.017 -6.499 -1.992 1.00 0.00 H new ATOM 708 N CYS A 51 5.186 -1.368 0.311 1.00 0.00 N ATOM 709 CA CYS A 51 6.255 -0.379 0.373 1.00 0.00 C ATOM 710 C CYS A 51 6.756 -0.031 -1.026 1.00 0.00 C ATOM 711 O CYS A 51 6.712 -0.859 -1.936 1.00 0.00 O ATOM 712 CB CYS A 51 7.413 -0.902 1.225 1.00 0.00 C ATOM 713 SG CYS A 51 8.272 -2.341 0.510 1.00 0.00 S ATOM 0 H CYS A 51 5.445 -2.291 0.660 1.00 0.00 H new ATOM 0 HA CYS A 51 5.854 0.525 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.134 -0.098 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.032 -1.172 2.210 1.00 0.00 H new ATOM 0 HG CYS A 51 8.280 -3.314 1.372 1.00 0.00 H new ATOM 718 N ASP A 52 7.231 1.199 -1.189 1.00 0.00 N ATOM 719 CA ASP A 52 7.741 1.657 -2.476 1.00 0.00 C ATOM 720 C ASP A 52 8.546 0.559 -3.163 1.00 0.00 C ATOM 721 O ASP A 52 8.561 0.462 -4.390 1.00 0.00 O ATOM 722 CB ASP A 52 8.608 2.903 -2.290 1.00 0.00 C ATOM 723 CG ASP A 52 9.597 3.094 -3.424 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.199 2.917 -4.594 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.769 3.420 -3.140 1.00 0.00 O ATOM 0 H ASP A 52 7.273 1.897 -0.446 1.00 0.00 H new ATOM 0 HA ASP A 52 6.890 1.908 -3.109 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.966 3.781 -2.219 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.150 2.828 -1.347 1.00 0.00 H new ATOM 730 N SER A 53 9.216 -0.265 -2.364 1.00 0.00 N ATOM 731 CA SER A 53 10.028 -1.353 -2.895 1.00 0.00 C ATOM 732 C SER A 53 9.150 -2.425 -3.533 1.00 0.00 C ATOM 733 O SER A 53 9.456 -2.934 -4.612 1.00 0.00 O ATOM 734 CB SER A 53 10.881 -1.971 -1.785 1.00 0.00 C ATOM 735 OG SER A 53 11.992 -2.666 -2.322 1.00 0.00 O ATOM 0 H SER A 53 9.212 -0.200 -1.346 1.00 0.00 H new ATOM 0 HA SER A 53 10.685 -0.942 -3.662 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.229 -1.188 -1.111 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.273 -2.654 -1.192 1.00 0.00 H new ATOM 0 HG SER A 53 12.522 -3.050 -1.592 1.00 0.00 H new ATOM 741 N CYS A 54 8.056 -2.764 -2.859 1.00 0.00 N ATOM 742 CA CYS A 54 7.132 -3.775 -3.357 1.00 0.00 C ATOM 743 C CYS A 54 5.957 -3.127 -4.084 1.00 0.00 C ATOM 744 O CYS A 54 4.880 -3.713 -4.189 1.00 0.00 O ATOM 745 CB CYS A 54 6.619 -4.640 -2.204 1.00 0.00 C ATOM 746 SG CYS A 54 7.930 -5.501 -1.279 1.00 0.00 S ATOM 0 H CYS A 54 7.788 -2.352 -1.965 1.00 0.00 H new ATOM 0 HA CYS A 54 7.670 -4.407 -4.064 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.056 -4.011 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.923 -5.380 -2.601 1.00 0.00 H new ATOM 0 HG CYS A 54 7.933 -6.760 -1.602 1.00 0.00 H new ATOM 751 N SER A 55 6.174 -1.915 -4.585 1.00 0.00 N ATOM 752 CA SER A 55 5.133 -1.186 -5.299 1.00 0.00 C ATOM 753 C SER A 55 4.878 -1.806 -6.670 1.00 0.00 C ATOM 754 O SER A 55 3.737 -1.882 -7.126 1.00 0.00 O ATOM 755 CB SER A 55 5.527 0.284 -5.457 1.00 0.00 C ATOM 756 OG SER A 55 6.555 0.435 -6.421 1.00 0.00 O ATOM 0 H SER A 55 7.061 -1.418 -4.509 1.00 0.00 H new ATOM 0 HA SER A 55 4.215 -1.248 -4.715 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.656 0.867 -5.755 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.862 0.679 -4.498 1.00 0.00 H new ATOM 0 HG SER A 55 7.424 0.477 -5.969 1.00 0.00 H new ATOM 762 N ASP A 56 5.948 -2.248 -7.321 1.00 0.00 N ATOM 763 CA ASP A 56 5.842 -2.863 -8.639 1.00 0.00 C ATOM 764 C ASP A 56 5.705 -4.378 -8.522 1.00 0.00 C ATOM 765 O ASP A 56 5.903 -5.105 -9.496 1.00 0.00 O ATOM 766 CB ASP A 56 7.065 -2.512 -9.488 1.00 0.00 C ATOM 767 CG ASP A 56 7.289 -1.017 -9.590 1.00 0.00 C ATOM 768 OD1 ASP A 56 7.930 -0.449 -8.681 1.00 0.00 O ATOM 769 OD2 ASP A 56 6.825 -0.414 -10.580 1.00 0.00 O ATOM 0 H ASP A 56 6.899 -2.192 -6.957 1.00 0.00 H new ATOM 0 HA ASP A 56 4.948 -2.472 -9.125 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.950 -2.980 -9.057 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.940 -2.927 -10.488 1.00 0.00 H new ATOM 774 N CYS A 57 5.367 -4.846 -7.326 1.00 0.00 N ATOM 775 CA CYS A 57 5.205 -6.275 -7.082 1.00 0.00 C ATOM 776 C CYS A 57 3.755 -6.701 -7.287 1.00 0.00 C ATOM 777 O CYS A 57 2.835 -5.893 -7.154 1.00 0.00 O ATOM 778 CB CYS A 57 5.657 -6.625 -5.663 1.00 0.00 C ATOM 779 SG CYS A 57 7.451 -6.647 -5.444 1.00 0.00 S ATOM 0 H CYS A 57 5.200 -4.257 -6.510 1.00 0.00 H new ATOM 0 HA CYS A 57 5.827 -6.814 -7.797 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.226 -5.905 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.257 -7.604 -5.397 1.00 0.00 H new ATOM 0 HG CYS A 57 7.737 -6.484 -4.186 1.00 0.00 H new ATOM 785 N LEU A 58 3.559 -7.973 -7.613 1.00 0.00 N ATOM 786 CA LEU A 58 2.220 -8.507 -7.839 1.00 0.00 C ATOM 787 C LEU A 58 1.865 -9.550 -6.784 1.00 0.00 C ATOM 788 O LEU A 58 2.480 -10.614 -6.715 1.00 0.00 O ATOM 789 CB LEU A 58 2.125 -9.125 -9.235 1.00 0.00 C ATOM 790 CG LEU A 58 0.750 -9.068 -9.902 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.333 -7.626 -10.143 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.758 -9.849 -11.208 1.00 0.00 C ATOM 0 H LEU A 58 4.310 -8.654 -7.727 1.00 0.00 H new ATOM 0 HA LEU A 58 1.510 -7.684 -7.764 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.842 -8.621 -9.883 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.432 -10.169 -9.170 1.00 0.00 H new ATOM 0 HG LEU A 58 0.023 -9.527 -9.232 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.648 -7.605 -10.618 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.286 -7.097 -9.191 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.061 -7.140 -10.793 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.228 -9.798 -11.669 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.497 -9.420 -11.884 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.011 -10.890 -11.008 1.00 0.00 H new ATOM 804 N HIS A 59 0.866 -9.238 -5.964 1.00 0.00 N ATOM 805 CA HIS A 59 0.426 -10.149 -4.913 1.00 0.00 C ATOM 806 C HIS A 59 -1.069 -10.429 -5.028 1.00 0.00 C ATOM 807 O HIS A 59 -1.875 -9.507 -5.142 1.00 0.00 O ATOM 808 CB HIS A 59 0.743 -9.564 -3.536 1.00 0.00 C ATOM 809 CG HIS A 59 0.632 -10.560 -2.423 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.264 -11.785 -2.443 1.00 0.00 N ATOM 811 CD2 HIS A 59 -0.043 -10.505 -1.250 1.00 0.00 C ATOM 812 CE1 HIS A 59 0.983 -12.441 -1.331 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.191 -11.687 -0.591 1.00 0.00 N ATOM 0 H HIS A 59 0.346 -8.362 -6.007 1.00 0.00 H new ATOM 0 HA HIS A 59 0.964 -11.089 -5.032 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.753 -9.155 -3.548 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.065 -8.733 -3.338 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.652 -9.685 -0.899 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.340 -13.427 -1.071 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.186 -11.941 0.322 1.00 0.00 H new ATOM 821 N GLU A 60 -1.430 -11.708 -4.998 1.00 0.00 N ATOM 822 CA GLU A 60 -2.829 -12.109 -5.101 1.00 0.00 C ATOM 823 C GLU A 60 -3.245 -12.946 -3.894 1.00 0.00 C ATOM 824 O GLU A 60 -2.641 -13.979 -3.603 1.00 0.00 O ATOM 825 CB GLU A 60 -3.062 -12.900 -6.389 1.00 0.00 C ATOM 826 CG GLU A 60 -3.011 -12.046 -7.645 1.00 0.00 C ATOM 827 CD GLU A 60 -3.903 -12.580 -8.750 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.466 -13.500 -9.472 1.00 0.00 O ATOM 829 OE2 GLU A 60 -5.038 -12.078 -8.892 1.00 0.00 O ATOM 0 H GLU A 60 -0.774 -12.484 -4.903 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.439 -11.206 -5.123 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.311 -13.686 -6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.033 -13.391 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.312 -11.028 -7.400 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.983 -11.996 -8.005 1.00 0.00 H new ATOM 836 N THR A 61 -4.280 -12.493 -3.196 1.00 0.00 N ATOM 837 CA THR A 61 -4.777 -13.197 -2.020 1.00 0.00 C ATOM 838 C THR A 61 -6.269 -13.484 -2.141 1.00 0.00 C ATOM 839 O THR A 61 -6.889 -13.180 -3.160 1.00 0.00 O ATOM 840 CB THR A 61 -4.523 -12.390 -0.733 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.336 -11.211 -0.725 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.057 -12.002 -0.617 1.00 0.00 C ATOM 0 H THR A 61 -4.792 -11.641 -3.424 1.00 0.00 H new ATOM 0 HA THR A 61 -4.232 -14.139 -1.962 1.00 0.00 H new ATOM 0 HB THR A 61 -4.785 -13.017 0.119 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.170 -10.705 0.097 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.903 -11.433 0.300 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.443 -12.902 -0.593 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.773 -11.392 -1.475 1.00 0.00 H new ATOM 850 N ASP A 62 -6.841 -14.070 -1.094 1.00 0.00 N ATOM 851 CA ASP A 62 -8.262 -14.396 -1.083 1.00 0.00 C ATOM 852 C ASP A 62 -9.079 -13.291 -1.746 1.00 0.00 C ATOM 853 O ASP A 62 -9.930 -13.560 -2.594 1.00 0.00 O ATOM 854 CB ASP A 62 -8.745 -14.613 0.352 1.00 0.00 C ATOM 855 CG ASP A 62 -7.870 -15.586 1.117 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.333 -16.522 0.488 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.722 -15.412 2.345 1.00 0.00 O ATOM 0 H ASP A 62 -6.342 -14.329 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.403 -15.316 -1.650 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.763 -13.657 0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.769 -14.986 0.335 1.00 0.00 H new ATOM 862 N ILE A 63 -8.814 -12.050 -1.354 1.00 0.00 N ATOM 863 CA ILE A 63 -9.524 -10.906 -1.911 1.00 0.00 C ATOM 864 C ILE A 63 -8.646 -10.137 -2.892 1.00 0.00 C ATOM 865 O ILE A 63 -9.033 -9.903 -4.037 1.00 0.00 O ATOM 866 CB ILE A 63 -10.000 -9.945 -0.805 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.698 -10.725 0.312 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.931 -8.890 -1.383 1.00 0.00 C ATOM 869 CD1 ILE A 63 -10.976 -9.895 1.546 1.00 0.00 C ATOM 0 H ILE A 63 -8.113 -11.811 -0.653 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.393 -11.301 -2.437 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.130 -9.441 -0.383 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.639 -11.124 -0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.079 -11.578 0.590 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.258 -8.219 -0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.404 -8.318 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.799 -9.376 -1.828 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.472 -10.512 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.037 -9.518 1.950 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.620 -9.056 1.283 1.00 0.00 H new ATOM 881 N HIS A 64 -7.459 -9.749 -2.436 1.00 0.00 N ATOM 882 CA HIS A 64 -6.523 -9.009 -3.274 1.00 0.00 C ATOM 883 C HIS A 64 -6.164 -9.807 -4.524 1.00 0.00 C ATOM 884 O HIS A 64 -6.094 -11.036 -4.490 1.00 0.00 O ATOM 885 CB HIS A 64 -5.255 -8.674 -2.488 1.00 0.00 C ATOM 886 CG HIS A 64 -4.296 -7.804 -3.239 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.963 -7.926 -3.445 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.677 -6.646 -3.885 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.568 -6.852 -4.204 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.621 -6.095 -4.456 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.123 -9.935 -1.491 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.006 -8.082 -3.582 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.534 -8.176 -1.560 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.752 -9.601 -2.213 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.364 -8.676 -3.100 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.682 -6.252 -3.919 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.560 -6.658 -4.540 1.00 0.00 H new ATOM 898 N LYS A 65 -5.939 -9.101 -5.627 1.00 0.00 N ATOM 899 CA LYS A 65 -5.588 -9.742 -6.888 1.00 0.00 C ATOM 900 C LYS A 65 -4.559 -8.914 -7.652 1.00 0.00 C ATOM 901 O LYS A 65 -4.144 -7.850 -7.195 1.00 0.00 O ATOM 902 CB LYS A 65 -6.838 -9.942 -7.748 1.00 0.00 C ATOM 903 CG LYS A 65 -7.923 -10.756 -7.065 1.00 0.00 C ATOM 904 CD LYS A 65 -7.502 -12.205 -6.883 1.00 0.00 C ATOM 905 CE LYS A 65 -8.551 -12.998 -6.119 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.598 -13.548 -7.024 1.00 0.00 N ATOM 0 H LYS A 65 -5.994 -8.083 -5.673 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.150 -10.715 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.243 -8.967 -8.018 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.554 -10.437 -8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.151 -10.318 -6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.838 -10.713 -7.656 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.338 -12.663 -7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.553 -12.245 -6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.069 -13.815 -5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.018 -12.357 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.294 -14.082 -6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.076 -12.767 -7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.156 -14.180 -7.722 1.00 0.00 H new ATOM 920 N GLU A 66 -4.153 -9.410 -8.817 1.00 0.00 N ATOM 921 CA GLU A 66 -3.174 -8.714 -9.643 1.00 0.00 C ATOM 922 C GLU A 66 -3.809 -7.521 -10.350 1.00 0.00 C ATOM 923 O GLU A 66 -3.198 -6.458 -10.466 1.00 0.00 O ATOM 924 CB GLU A 66 -2.571 -9.671 -10.674 1.00 0.00 C ATOM 925 CG GLU A 66 -3.607 -10.336 -11.565 1.00 0.00 C ATOM 926 CD GLU A 66 -2.981 -11.111 -12.708 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.877 -11.662 -12.518 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.596 -11.166 -13.794 1.00 0.00 O ATOM 0 H GLU A 66 -4.487 -10.290 -9.209 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.381 -8.348 -8.991 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.866 -9.122 -11.298 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.003 -10.442 -10.153 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.218 -11.011 -10.965 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.275 -9.576 -11.969 1.00 0.00 H new ATOM 935 N ASP A 67 -5.037 -7.705 -10.822 1.00 0.00 N ATOM 936 CA ASP A 67 -5.756 -6.644 -11.518 1.00 0.00 C ATOM 937 C ASP A 67 -5.949 -5.433 -10.611 1.00 0.00 C ATOM 938 O ASP A 67 -5.910 -4.290 -11.068 1.00 0.00 O ATOM 939 CB ASP A 67 -7.113 -7.154 -12.006 1.00 0.00 C ATOM 940 CG ASP A 67 -7.017 -7.876 -13.335 1.00 0.00 C ATOM 941 OD1 ASP A 67 -6.032 -7.643 -14.068 1.00 0.00 O ATOM 942 OD2 ASP A 67 -7.926 -8.674 -13.643 1.00 0.00 O ATOM 0 H ASP A 67 -5.556 -8.579 -10.735 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.161 -6.339 -12.379 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.534 -7.828 -11.260 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.801 -6.314 -12.101 1.00 0.00 H new ATOM 947 N HIS A 68 -6.157 -5.691 -9.324 1.00 0.00 N ATOM 948 CA HIS A 68 -6.357 -4.621 -8.353 1.00 0.00 C ATOM 949 C HIS A 68 -5.359 -3.490 -8.578 1.00 0.00 C ATOM 950 O HIS A 68 -4.325 -3.680 -9.217 1.00 0.00 O ATOM 951 CB HIS A 68 -6.219 -5.164 -6.930 1.00 0.00 C ATOM 952 CG HIS A 68 -7.399 -5.967 -6.478 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.857 -5.965 -5.177 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.218 -6.800 -7.162 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.905 -6.764 -5.080 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.145 -7.282 -6.271 1.00 0.00 N ATOM 0 H HIS A 68 -6.191 -6.631 -8.929 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.364 -4.225 -8.487 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.324 -5.784 -6.872 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.074 -4.329 -6.244 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.154 -7.041 -8.213 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.469 -6.960 -4.180 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.897 -7.934 -6.493 1.00 0.00 H new ATOM 964 N GLN A 69 -5.677 -2.313 -8.049 1.00 0.00 N ATOM 965 CA GLN A 69 -4.808 -1.150 -8.194 1.00 0.00 C ATOM 966 C GLN A 69 -4.185 -0.766 -6.856 1.00 0.00 C ATOM 967 O GLN A 69 -4.631 -1.215 -5.799 1.00 0.00 O ATOM 968 CB GLN A 69 -5.594 0.032 -8.763 1.00 0.00 C ATOM 969 CG GLN A 69 -4.711 1.149 -9.295 1.00 0.00 C ATOM 970 CD GLN A 69 -5.506 2.255 -9.961 1.00 0.00 C ATOM 971 OE1 GLN A 69 -6.694 2.432 -9.688 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.855 3.006 -10.842 1.00 0.00 N ATOM 0 H GLN A 69 -6.529 -2.139 -7.516 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.006 -1.410 -8.885 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.239 -0.324 -9.566 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -6.245 0.433 -7.986 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -4.129 1.569 -8.475 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -4.001 0.736 -10.011 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.871 2.825 -11.038 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -5.339 3.764 -11.322 1.00 0.00 H new ATOM 981 N LEU A 70 -3.151 0.067 -6.908 1.00 0.00 N ATOM 982 CA LEU A 70 -2.466 0.512 -5.699 1.00 0.00 C ATOM 983 C LEU A 70 -2.409 2.035 -5.635 1.00 0.00 C ATOM 984 O LEU A 70 -2.250 2.703 -6.657 1.00 0.00 O ATOM 985 CB LEU A 70 -1.050 -0.065 -5.650 1.00 0.00 C ATOM 986 CG LEU A 70 -0.945 -1.590 -5.709 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.513 -2.023 -5.745 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.660 -2.220 -4.523 1.00 0.00 C ATOM 0 H LEU A 70 -2.769 0.448 -7.774 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.029 0.151 -4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.481 0.351 -6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.571 0.277 -4.733 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.428 -1.933 -6.624 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.569 -3.111 -5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.996 -1.601 -6.626 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.020 -1.668 -4.848 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.575 -3.305 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.206 -1.870 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.712 -1.937 -4.540 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.538 2.577 -4.428 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.499 4.021 -4.232 1.00 0.00 C ATOM 1002 C GLU A 71 -1.220 4.438 -3.512 1.00 0.00 C ATOM 1003 O GLU A 71 -0.980 4.078 -2.360 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.720 4.482 -3.433 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.757 5.981 -3.189 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.170 6.518 -3.070 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -6.075 5.735 -2.714 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.370 7.723 -3.333 1.00 0.00 O ATOM 0 H GLU A 71 -2.670 2.038 -3.572 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.515 4.496 -5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.624 4.187 -3.965 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.732 3.966 -2.473 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.207 6.210 -2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.246 6.491 -4.006 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.378 5.217 -4.208 1.00 0.00 N ATOM 1016 CA PRO A 72 0.891 5.701 -3.656 1.00 0.00 C ATOM 1017 C PRO A 72 0.688 6.736 -2.555 1.00 0.00 C ATOM 1018 O PRO A 72 0.388 7.898 -2.831 1.00 0.00 O ATOM 1019 CB PRO A 72 1.585 6.334 -4.864 1.00 0.00 C ATOM 1020 CG PRO A 72 0.474 6.720 -5.780 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.600 5.686 -5.586 1.00 0.00 C ATOM 0 HA PRO A 72 1.464 4.900 -3.190 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.176 7.202 -4.571 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.266 5.631 -5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.103 7.717 -5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.812 6.742 -6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.595 6.113 -5.710 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.510 4.873 -6.306 1.00 0.00 H new ATOM 1029 N ILE A 73 0.853 6.307 -1.308 1.00 0.00 N ATOM 1030 CA ILE A 73 0.688 7.199 -0.167 1.00 0.00 C ATOM 1031 C ILE A 73 2.031 7.755 0.294 1.00 0.00 C ATOM 1032 O ILE A 73 2.771 7.096 1.024 1.00 0.00 O ATOM 1033 CB ILE A 73 0.011 6.480 1.015 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.343 5.910 0.586 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.159 7.434 2.188 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.968 4.996 1.616 1.00 0.00 C ATOM 0 H ILE A 73 1.101 5.348 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 73 0.051 8.020 -0.497 1.00 0.00 H new ATOM 0 HB ILE A 73 0.648 5.654 1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.026 6.734 0.381 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.218 5.360 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.639 6.911 3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.818 7.797 2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.778 8.278 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.925 4.630 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.304 4.152 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.126 5.547 2.543 1.00 0.00 H new ATOM 1048 N TYR A 74 2.339 8.974 -0.137 1.00 0.00 N ATOM 1049 CA TYR A 74 3.593 9.620 0.231 1.00 0.00 C ATOM 1050 C TYR A 74 3.644 9.897 1.730 1.00 0.00 C ATOM 1051 O TYR A 74 4.619 9.560 2.402 1.00 0.00 O ATOM 1052 CB TYR A 74 3.765 10.926 -0.547 1.00 0.00 C ATOM 1053 CG TYR A 74 4.113 10.722 -2.004 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.410 9.813 -2.785 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.145 11.437 -2.599 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.725 9.622 -4.117 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.465 11.255 -3.930 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.753 10.346 -4.685 1.00 0.00 C ATOM 1059 OH TYR A 74 5.070 10.160 -6.011 1.00 0.00 O ATOM 0 H TYR A 74 1.737 9.534 -0.741 1.00 0.00 H new ATOM 0 HA TYR A 74 4.409 8.943 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.843 11.503 -0.480 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.548 11.520 -0.075 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.604 9.246 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.707 12.147 -2.010 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.170 8.910 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.268 11.821 -4.378 1.00 0.00 H new ATOM 0 HH TYR A 74 5.816 10.747 -6.254 1.00 0.00 H new ATOM 1069 N ARG A 75 2.587 10.514 2.248 1.00 0.00 N ATOM 1070 CA ARG A 75 2.510 10.837 3.667 1.00 0.00 C ATOM 1071 C ARG A 75 1.450 9.988 4.362 1.00 0.00 C ATOM 1072 O ARG A 75 0.482 9.553 3.738 1.00 0.00 O ATOM 1073 CB ARG A 75 2.195 12.322 3.857 1.00 0.00 C ATOM 1074 CG ARG A 75 3.218 13.249 3.220 1.00 0.00 C ATOM 1075 CD ARG A 75 2.736 14.691 3.214 1.00 0.00 C ATOM 1076 NE ARG A 75 1.457 14.838 2.526 1.00 0.00 N ATOM 1077 CZ ARG A 75 0.280 14.695 3.125 1.00 0.00 C ATOM 1078 NH1 ARG A 75 0.220 14.404 4.417 1.00 0.00 N ATOM 1079 NH2 ARG A 75 -0.841 14.844 2.431 1.00 0.00 N ATOM 0 H ARG A 75 1.772 10.800 1.706 1.00 0.00 H new ATOM 0 HA ARG A 75 3.478 10.617 4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.213 12.533 3.434 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.136 12.538 4.924 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.160 13.181 3.764 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.416 12.926 2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 75 2.638 15.045 4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.482 15.321 2.730 1.00 0.00 H new ATOM 0 HE ARG A 75 1.468 15.063 1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 75 1.079 14.289 4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -0.686 14.295 4.874 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -0.799 15.068 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.744 14.734 2.892 1.00 0.00 H new