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 -157:sc= -0.0907 USER MOD Set 1.2: A 42 CYS SG : rot 38:sc= 0.898 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -2.87 F(o=-6.6!,f=-5.4) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -3.3! C(o=-5.4!,f=-8!) USER MOD Set 2.1: A 24 CYS SG : rot 154:sc= 0.622 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -4.06 F(o=-15!,f=-8) USER MOD Set 2.3: A 27 CYS SG : rot -46:sc= -2.98! USER MOD Set 2.4: A 51 CYS SG : rot -121:sc= -0.297 USER MOD Set 2.5: A 54 CYS SG : rot -100:sc= -1.31 USER MOD Single : A 18 GLN : amide:sc= -0.0741 K(o=-0.074,f=-1.5!) USER MOD Single : A 19 HIS : no HD1:sc= 0.442 K(o=0.44,f=-3.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -3.8 K(o=-3.8,f=-5.9!) USER MOD Single : A 38 HIS : no HD1:sc= -2.31 X(o=-2.3,f=-2.3) USER MOD Single : A 40 GLN : amide:sc= -0.598 X(o=-0.6,f=-0.46) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 14:sc= 0.138 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -99:sc= 0.489 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.333 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.0178 F(o=-1.1,f=-0.018) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.964 X(o=-0.96,f=-0.59) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 8.026 7.816 7.600 1.00 0.00 N ATOM 214 CA GLN A 18 7.916 6.554 8.322 1.00 0.00 C ATOM 215 C GLN A 18 6.483 6.317 8.787 1.00 0.00 C ATOM 216 O GLN A 18 6.045 6.876 9.793 1.00 0.00 O ATOM 217 CB GLN A 18 8.863 6.545 9.523 1.00 0.00 C ATOM 218 CG GLN A 18 8.931 7.876 10.254 1.00 0.00 C ATOM 219 CD GLN A 18 9.544 7.753 11.635 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.488 6.693 12.259 1.00 0.00 O ATOM 221 NE2 GLN A 18 10.133 8.839 12.121 1.00 0.00 N ATOM 0 HA GLN A 18 8.196 5.749 7.642 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.543 5.772 10.222 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.863 6.274 9.185 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.515 8.581 9.663 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.926 8.289 10.342 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.156 9.697 11.569 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.562 8.816 13.046 1.00 0.00 H new ATOM 230 N HIS A 19 5.756 5.484 8.049 1.00 0.00 N ATOM 231 CA HIS A 19 4.372 5.173 8.386 1.00 0.00 C ATOM 232 C HIS A 19 4.304 4.118 9.486 1.00 0.00 C ATOM 233 O HIS A 19 4.694 2.968 9.282 1.00 0.00 O ATOM 234 CB HIS A 19 3.620 4.684 7.147 1.00 0.00 C ATOM 235 CG HIS A 19 3.731 5.609 5.975 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.800 6.588 5.698 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.672 5.703 5.007 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.163 7.242 4.609 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.296 6.724 4.170 1.00 0.00 N ATOM 0 H HIS A 19 6.103 5.012 7.214 1.00 0.00 H new ATOM 0 HA HIS A 19 3.900 6.085 8.752 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.003 3.704 6.863 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.567 4.554 7.399 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.555 5.089 4.911 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.625 8.061 4.155 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.808 7.032 3.344 1.00 0.00 H new ATOM 247 N VAL A 20 3.809 4.517 10.653 1.00 0.00 N ATOM 248 CA VAL A 20 3.691 3.606 11.785 1.00 0.00 C ATOM 249 C VAL A 20 2.318 2.944 11.816 1.00 0.00 C ATOM 250 O VAL A 20 1.295 3.601 11.628 1.00 0.00 O ATOM 251 CB VAL A 20 3.927 4.336 13.120 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.873 3.356 14.282 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.257 5.074 13.095 1.00 0.00 C ATOM 0 H VAL A 20 3.483 5.465 10.839 1.00 0.00 H new ATOM 0 HA VAL A 20 4.457 2.841 11.658 1.00 0.00 H new ATOM 0 HB VAL A 20 3.133 5.070 13.258 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.042 3.890 15.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.894 2.878 14.309 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.644 2.597 14.154 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.408 5.584 14.046 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.066 4.361 12.933 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.252 5.806 12.287 1.00 0.00 H new ATOM 263 N GLY A 21 2.303 1.636 12.057 1.00 0.00 N ATOM 264 CA GLY A 21 1.050 0.906 12.109 1.00 0.00 C ATOM 265 C GLY A 21 0.782 0.121 10.840 1.00 0.00 C ATOM 266 O GLY A 21 0.097 -0.901 10.866 1.00 0.00 O ATOM 0 H GLY A 21 3.136 1.070 12.217 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.066 0.223 12.958 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.232 1.606 12.279 1.00 0.00 H new ATOM 270 N PHE A 22 1.324 0.600 9.725 1.00 0.00 N ATOM 271 CA PHE A 22 1.138 -0.062 8.439 1.00 0.00 C ATOM 272 C PHE A 22 2.340 -0.939 8.100 1.00 0.00 C ATOM 273 O PHE A 22 3.486 -0.493 8.163 1.00 0.00 O ATOM 274 CB PHE A 22 0.920 0.974 7.334 1.00 0.00 C ATOM 275 CG PHE A 22 -0.266 1.864 7.572 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.526 1.494 7.130 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.121 3.070 8.238 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.620 2.310 7.348 1.00 0.00 C ATOM 279 CE2 PHE A 22 -1.212 3.890 8.459 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.462 3.510 8.012 1.00 0.00 C ATOM 0 H PHE A 22 1.895 1.444 9.686 1.00 0.00 H new ATOM 0 HA PHE A 22 0.255 -0.697 8.510 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.814 1.590 7.243 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.791 0.457 6.383 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.655 0.557 6.609 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.855 3.373 8.588 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.597 2.009 6.999 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.087 4.827 8.981 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.315 4.151 8.182 1.00 0.00 H new ATOM 290 N LYS A 23 2.070 -2.189 7.741 1.00 0.00 N ATOM 291 CA LYS A 23 3.128 -3.130 7.391 1.00 0.00 C ATOM 292 C LYS A 23 2.936 -3.661 5.974 1.00 0.00 C ATOM 293 O LYS A 23 1.809 -3.887 5.531 1.00 0.00 O ATOM 294 CB LYS A 23 3.152 -4.294 8.384 1.00 0.00 C ATOM 295 CG LYS A 23 4.151 -5.380 8.024 1.00 0.00 C ATOM 296 CD LYS A 23 3.672 -6.750 8.473 1.00 0.00 C ATOM 297 CE LYS A 23 4.828 -7.729 8.606 1.00 0.00 C ATOM 298 NZ LYS A 23 4.481 -8.882 9.482 1.00 0.00 N ATOM 0 H LYS A 23 1.127 -2.574 7.685 1.00 0.00 H new ATOM 0 HA LYS A 23 4.080 -2.602 7.437 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.388 -3.909 9.376 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.156 -4.733 8.441 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.311 -5.385 6.946 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.112 -5.160 8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.157 -6.661 9.430 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.947 -7.136 7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.109 -8.095 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.697 -7.212 9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.295 -9.526 9.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.237 -8.535 10.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.668 -9.391 9.080 1.00 0.00 H new ATOM 312 N CYS A 24 4.044 -3.860 5.266 1.00 0.00 N ATOM 313 CA CYS A 24 3.998 -4.365 3.900 1.00 0.00 C ATOM 314 C CYS A 24 3.562 -5.827 3.875 1.00 0.00 C ATOM 315 O CYS A 24 3.941 -6.614 4.742 1.00 0.00 O ATOM 316 CB CYS A 24 5.368 -4.219 3.234 1.00 0.00 C ATOM 317 SG CYS A 24 5.379 -4.627 1.459 1.00 0.00 S ATOM 0 H CYS A 24 4.984 -3.679 5.617 1.00 0.00 H new ATOM 0 HA CYS A 24 3.267 -3.776 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.715 -3.194 3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.081 -4.864 3.748 1.00 0.00 H new ATOM 0 HG CYS A 24 6.347 -3.987 0.873 1.00 0.00 H new ATOM 322 N ASP A 25 2.763 -6.183 2.875 1.00 0.00 N ATOM 323 CA ASP A 25 2.276 -7.550 2.735 1.00 0.00 C ATOM 324 C ASP A 25 3.151 -8.343 1.770 1.00 0.00 C ATOM 325 O ASP A 25 3.077 -9.570 1.715 1.00 0.00 O ATOM 326 CB ASP A 25 0.826 -7.550 2.247 1.00 0.00 C ATOM 327 CG ASP A 25 -0.162 -7.286 3.366 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.522 -8.247 4.078 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.575 -6.119 3.530 1.00 0.00 O ATOM 0 H ASP A 25 2.439 -5.544 2.149 1.00 0.00 H new ATOM 0 HA ASP A 25 2.322 -8.028 3.714 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.706 -6.791 1.474 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.601 -8.512 1.787 1.00 0.00 H new ATOM 334 N ASN A 26 3.977 -7.633 1.009 1.00 0.00 N ATOM 335 CA ASN A 26 4.866 -8.271 0.044 1.00 0.00 C ATOM 336 C ASN A 26 6.115 -8.814 0.730 1.00 0.00 C ATOM 337 O ASN A 26 6.436 -9.997 0.615 1.00 0.00 O ATOM 338 CB ASN A 26 5.262 -7.277 -1.050 1.00 0.00 C ATOM 339 CG ASN A 26 6.223 -7.878 -2.057 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.443 -8.162 -1.614 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.873 -8.086 -3.219 1.00 0.00 N flip ATOM 0 H ASN A 26 4.050 -6.616 1.041 1.00 0.00 H new ATOM 0 HA ASN A 26 4.331 -9.106 -0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.366 -6.934 -1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.721 -6.401 -0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.926 -7.852 -3.516 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.530 -8.492 -3.885 1.00 0.00 H new ATOM 348 N CYS A 27 6.817 -7.941 1.446 1.00 0.00 N ATOM 349 CA CYS A 27 8.031 -8.331 2.152 1.00 0.00 C ATOM 350 C CYS A 27 7.773 -8.457 3.650 1.00 0.00 C ATOM 351 O CYS A 27 8.182 -9.431 4.282 1.00 0.00 O ATOM 352 CB CYS A 27 9.143 -7.311 1.899 1.00 0.00 C ATOM 353 SG CYS A 27 8.748 -5.625 2.464 1.00 0.00 S ATOM 0 H CYS A 27 6.565 -6.958 1.552 1.00 0.00 H new ATOM 0 HA CYS A 27 8.345 -9.303 1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.051 -7.647 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.360 -7.283 0.831 1.00 0.00 H new ATOM 0 HG CYS A 27 7.545 -5.311 2.085 1.00 0.00 H new ATOM 358 N GLY A 28 7.090 -7.465 4.213 1.00 0.00 N ATOM 359 CA GLY A 28 6.788 -7.483 5.632 1.00 0.00 C ATOM 360 C GLY A 28 7.526 -6.403 6.397 1.00 0.00 C ATOM 361 O GLY A 28 7.751 -6.528 7.601 1.00 0.00 O ATOM 0 H GLY A 28 6.740 -6.649 3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.715 -7.355 5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.049 -8.458 6.043 1.00 0.00 H new ATOM 365 N ILE A 29 7.907 -5.340 5.696 1.00 0.00 N ATOM 366 CA ILE A 29 8.626 -4.234 6.316 1.00 0.00 C ATOM 367 C ILE A 29 7.684 -3.356 7.134 1.00 0.00 C ATOM 368 O ILE A 29 6.678 -2.864 6.623 1.00 0.00 O ATOM 369 CB ILE A 29 9.336 -3.363 5.264 1.00 0.00 C ATOM 370 CG1 ILE A 29 9.977 -2.142 5.928 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.355 -2.931 4.184 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.144 -1.574 5.151 1.00 0.00 C ATOM 0 H ILE A 29 7.730 -5.222 4.699 1.00 0.00 H new ATOM 0 HA ILE A 29 9.374 -4.675 6.975 1.00 0.00 H new ATOM 0 HB ILE A 29 10.124 -3.954 4.797 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.221 -1.367 6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.316 -2.418 6.927 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.872 -2.316 3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.942 -3.813 3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.547 -2.355 4.635 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.548 -0.711 5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.919 -2.334 5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.807 -1.267 4.161 1.00 0.00 H new ATOM 384 N GLU A 30 8.018 -3.164 8.406 1.00 0.00 N ATOM 385 CA GLU A 30 7.202 -2.345 9.295 1.00 0.00 C ATOM 386 C GLU A 30 8.056 -1.717 10.393 1.00 0.00 C ATOM 387 O GLU A 30 8.862 -2.382 11.044 1.00 0.00 O ATOM 388 CB GLU A 30 6.086 -3.185 9.919 1.00 0.00 C ATOM 389 CG GLU A 30 5.498 -2.576 11.180 1.00 0.00 C ATOM 390 CD GLU A 30 4.628 -3.552 11.948 1.00 0.00 C ATOM 391 OE1 GLU A 30 3.461 -3.748 11.550 1.00 0.00 O ATOM 392 OE2 GLU A 30 5.116 -4.119 12.949 1.00 0.00 O ATOM 0 H GLU A 30 8.848 -3.564 8.844 1.00 0.00 H new ATOM 0 HA GLU A 30 6.757 -1.546 8.703 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.291 -3.319 9.186 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.476 -4.176 10.152 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.307 -2.232 11.824 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.907 -1.699 10.914 1.00 0.00 H new ATOM 399 N PRO A 31 7.875 -0.405 10.605 1.00 0.00 N ATOM 400 CA PRO A 31 6.919 0.397 9.836 1.00 0.00 C ATOM 401 C PRO A 31 7.356 0.591 8.388 1.00 0.00 C ATOM 402 O PRO A 31 8.514 0.354 8.043 1.00 0.00 O ATOM 403 CB PRO A 31 6.905 1.738 10.575 1.00 0.00 C ATOM 404 CG PRO A 31 8.231 1.812 11.249 1.00 0.00 C ATOM 405 CD PRO A 31 8.592 0.397 11.610 1.00 0.00 C ATOM 0 HA PRO A 31 5.942 -0.082 9.775 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.765 2.569 9.884 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.090 1.783 11.298 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.980 2.250 10.589 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.182 2.441 12.138 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.668 0.232 11.562 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.276 0.148 12.623 1.00 0.00 H new ATOM 413 N ILE A 32 6.424 1.024 7.546 1.00 0.00 N ATOM 414 CA ILE A 32 6.714 1.251 6.136 1.00 0.00 C ATOM 415 C ILE A 32 7.308 2.638 5.914 1.00 0.00 C ATOM 416 O ILE A 32 6.713 3.646 6.292 1.00 0.00 O ATOM 417 CB ILE A 32 5.450 1.101 5.269 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.927 -0.335 5.337 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.745 1.496 3.830 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.486 -0.474 4.898 1.00 0.00 C ATOM 0 H ILE A 32 5.461 1.225 7.816 1.00 0.00 H new ATOM 0 HA ILE A 32 7.440 0.495 5.838 1.00 0.00 H new ATOM 0 HB ILE A 32 4.679 1.767 5.657 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.552 -0.971 4.710 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.024 -0.701 6.359 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.842 1.385 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.076 2.534 3.798 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.529 0.853 3.429 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.182 -1.518 4.972 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.850 0.135 5.540 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.386 -0.139 3.865 1.00 0.00 H new ATOM 432 N GLN A 33 8.485 2.680 5.297 1.00 0.00 N ATOM 433 CA GLN A 33 9.158 3.943 5.023 1.00 0.00 C ATOM 434 C GLN A 33 8.930 4.380 3.579 1.00 0.00 C ATOM 435 O GLN A 33 8.873 3.552 2.671 1.00 0.00 O ATOM 436 CB GLN A 33 10.657 3.817 5.299 1.00 0.00 C ATOM 437 CG GLN A 33 10.989 3.594 6.766 1.00 0.00 C ATOM 438 CD GLN A 33 10.504 2.252 7.276 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.344 1.303 6.508 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.269 2.164 8.580 1.00 0.00 N ATOM 0 H GLN A 33 8.991 1.854 4.978 1.00 0.00 H new ATOM 0 HA GLN A 33 8.736 4.701 5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.057 2.989 4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.159 4.721 4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.068 3.663 6.905 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.539 4.389 7.361 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.415 2.976 9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.943 1.285 8.981 1.00 0.00 H new ATOM 449 N GLY A 34 8.800 5.688 3.375 1.00 0.00 N ATOM 450 CA GLY A 34 8.580 6.212 2.040 1.00 0.00 C ATOM 451 C GLY A 34 7.108 6.308 1.691 1.00 0.00 C ATOM 452 O GLY A 34 6.337 6.963 2.393 1.00 0.00 O ATOM 0 H GLY A 34 8.843 6.393 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.034 7.200 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.081 5.572 1.314 1.00 0.00 H new ATOM 456 N VAL A 35 6.715 5.654 0.602 1.00 0.00 N ATOM 457 CA VAL A 35 5.326 5.669 0.161 1.00 0.00 C ATOM 458 C VAL A 35 4.642 4.338 0.452 1.00 0.00 C ATOM 459 O VAL A 35 5.215 3.272 0.228 1.00 0.00 O ATOM 460 CB VAL A 35 5.219 5.970 -1.346 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.763 5.986 -1.785 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.899 7.290 -1.675 1.00 0.00 C ATOM 0 H VAL A 35 7.340 5.107 0.009 1.00 0.00 H new ATOM 0 HA VAL A 35 4.826 6.461 0.719 1.00 0.00 H new ATOM 0 HB VAL A 35 5.730 5.179 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.707 6.200 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.312 5.014 -1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.225 6.756 -1.232 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.814 7.487 -2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.419 8.095 -1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.952 7.236 -1.399 1.00 0.00 H new ATOM 472 N ARG A 36 3.413 4.408 0.953 1.00 0.00 N ATOM 473 CA ARG A 36 2.651 3.208 1.277 1.00 0.00 C ATOM 474 C ARG A 36 1.588 2.937 0.216 1.00 0.00 C ATOM 475 O ARG A 36 0.504 3.519 0.246 1.00 0.00 O ATOM 476 CB ARG A 36 1.992 3.351 2.650 1.00 0.00 C ATOM 477 CG ARG A 36 0.945 2.287 2.937 1.00 0.00 C ATOM 478 CD ARG A 36 0.750 2.086 4.431 1.00 0.00 C ATOM 479 NE ARG A 36 0.225 3.285 5.080 1.00 0.00 N ATOM 480 CZ ARG A 36 -1.019 3.722 4.921 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.862 3.063 4.138 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.422 4.821 5.545 1.00 0.00 N ATOM 0 H ARG A 36 2.924 5.283 1.143 1.00 0.00 H new ATOM 0 HA ARG A 36 3.341 2.365 1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.763 3.307 3.420 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.527 4.334 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.002 2.575 2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.247 1.345 2.478 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.066 1.254 4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.702 1.814 4.888 1.00 0.00 H new ATOM 0 HE ARG A 36 0.848 3.816 5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.556 2.218 3.656 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.817 3.401 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.776 5.331 6.148 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.378 5.156 5.422 1.00 0.00 H new ATOM 496 N TRP A 37 1.907 2.050 -0.720 1.00 0.00 N ATOM 497 CA TRP A 37 0.979 1.702 -1.791 1.00 0.00 C ATOM 498 C TRP A 37 -0.231 0.956 -1.241 1.00 0.00 C ATOM 499 O TRP A 37 -0.174 -0.252 -1.006 1.00 0.00 O ATOM 500 CB TRP A 37 1.684 0.850 -2.847 1.00 0.00 C ATOM 501 CG TRP A 37 2.669 1.621 -3.672 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.004 1.771 -3.425 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.397 2.348 -4.875 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.578 2.548 -4.403 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.613 2.914 -5.304 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.245 2.574 -5.632 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.707 3.691 -6.455 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.339 3.346 -6.774 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.563 3.897 -7.178 1.00 0.00 C ATOM 0 H TRP A 37 2.800 1.559 -0.759 1.00 0.00 H new ATOM 0 HA TRP A 37 0.632 2.626 -2.253 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.200 0.026 -2.354 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.936 0.408 -3.506 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.531 1.342 -2.585 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.563 2.810 -4.450 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.298 2.153 -5.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.649 4.116 -6.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.454 3.528 -7.366 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.604 4.495 -8.076 1.00 0.00 H new ATOM 520 N HIS A 38 -1.327 1.681 -1.039 1.00 0.00 N ATOM 521 CA HIS A 38 -2.552 1.085 -0.517 1.00 0.00 C ATOM 522 C HIS A 38 -3.485 0.678 -1.654 1.00 0.00 C ATOM 523 O HIS A 38 -3.881 1.507 -2.473 1.00 0.00 O ATOM 524 CB HIS A 38 -3.264 2.065 0.416 1.00 0.00 C ATOM 525 CG HIS A 38 -4.755 1.924 0.409 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.422 0.952 1.124 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.709 2.640 -0.231 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.722 1.075 0.923 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.923 2.092 0.104 1.00 0.00 N ATOM 0 H HIS A 38 -1.392 2.681 -1.229 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.281 0.191 0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.898 1.917 1.432 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.002 3.083 0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.546 3.485 -0.884 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.490 0.450 1.355 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.832 2.417 -0.226 1.00 0.00 H new ATOM 537 N CYS A 39 -3.831 -0.604 -1.698 1.00 0.00 N ATOM 538 CA CYS A 39 -4.716 -1.123 -2.734 1.00 0.00 C ATOM 539 C CYS A 39 -6.019 -0.330 -2.783 1.00 0.00 C ATOM 540 O CYS A 39 -6.511 0.137 -1.757 1.00 0.00 O ATOM 541 CB CYS A 39 -5.015 -2.602 -2.485 1.00 0.00 C ATOM 542 SG CYS A 39 -5.857 -3.434 -3.870 1.00 0.00 S ATOM 0 H CYS A 39 -3.512 -1.303 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.211 -1.019 -3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.079 -3.121 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.633 -2.691 -1.592 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.490 -4.480 -3.428 1.00 0.00 H new ATOM 547 N GLN A 40 -6.572 -0.185 -3.983 1.00 0.00 N ATOM 548 CA GLN A 40 -7.817 0.551 -4.166 1.00 0.00 C ATOM 549 C GLN A 40 -8.998 -0.404 -4.311 1.00 0.00 C ATOM 550 O GLN A 40 -10.075 -0.162 -3.766 1.00 0.00 O ATOM 551 CB GLN A 40 -7.724 1.456 -5.396 1.00 0.00 C ATOM 552 CG GLN A 40 -6.405 2.205 -5.501 1.00 0.00 C ATOM 553 CD GLN A 40 -6.385 3.192 -6.652 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.826 2.882 -7.758 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.871 4.389 -6.396 1.00 0.00 N ATOM 0 H GLN A 40 -6.178 -0.567 -4.842 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.978 1.168 -3.282 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.862 0.852 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.541 2.177 -5.369 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.218 2.737 -4.568 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.594 1.488 -5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.517 4.603 -5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.831 5.095 -7.131 1.00 0.00 H new ATOM 564 N ASP A 41 -8.787 -1.488 -5.049 1.00 0.00 N ATOM 565 CA ASP A 41 -9.834 -2.480 -5.266 1.00 0.00 C ATOM 566 C ASP A 41 -10.237 -3.141 -3.951 1.00 0.00 C ATOM 567 O ASP A 41 -11.412 -3.149 -3.583 1.00 0.00 O ATOM 568 CB ASP A 41 -9.362 -3.541 -6.261 1.00 0.00 C ATOM 569 CG ASP A 41 -10.515 -4.214 -6.980 1.00 0.00 C ATOM 570 OD1 ASP A 41 -11.413 -4.746 -6.294 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.520 -4.207 -8.229 1.00 0.00 O ATOM 0 H ASP A 41 -7.901 -1.702 -5.507 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.705 -1.970 -5.677 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.701 -3.079 -6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.777 -4.295 -5.734 1.00 0.00 H new ATOM 576 N CYS A 42 -9.255 -3.694 -3.248 1.00 0.00 N ATOM 577 CA CYS A 42 -9.506 -4.359 -1.975 1.00 0.00 C ATOM 578 C CYS A 42 -10.440 -3.527 -1.101 1.00 0.00 C ATOM 579 O CYS A 42 -10.496 -2.301 -1.202 1.00 0.00 O ATOM 580 CB CYS A 42 -8.189 -4.610 -1.238 1.00 0.00 C ATOM 581 SG CYS A 42 -7.285 -6.085 -1.809 1.00 0.00 S ATOM 0 H CYS A 42 -8.277 -3.695 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.987 -5.315 -2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.548 -3.736 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.395 -4.714 -0.173 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.402 -6.193 -3.099 1.00 0.00 H new ATOM 586 N PRO A 43 -11.191 -4.207 -0.223 1.00 0.00 N ATOM 587 CA PRO A 43 -12.136 -3.552 0.686 1.00 0.00 C ATOM 588 C PRO A 43 -11.431 -2.740 1.768 1.00 0.00 C ATOM 589 O PRO A 43 -10.223 -2.856 1.977 1.00 0.00 O ATOM 590 CB PRO A 43 -12.900 -4.722 1.309 1.00 0.00 C ATOM 591 CG PRO A 43 -11.965 -5.878 1.214 1.00 0.00 C ATOM 592 CD PRO A 43 -11.175 -5.670 -0.049 1.00 0.00 C ATOM 0 HA PRO A 43 -12.774 -2.838 0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.168 -4.513 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.829 -4.919 0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.308 -5.921 2.083 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.512 -6.820 1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.159 -6.053 0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.631 -6.181 -0.897 1.00 0.00 H new ATOM 600 N PRO A 44 -12.201 -1.899 2.474 1.00 0.00 N ATOM 601 CA PRO A 44 -11.671 -1.052 3.547 1.00 0.00 C ATOM 602 C PRO A 44 -11.260 -1.860 4.773 1.00 0.00 C ATOM 603 O PRO A 44 -10.644 -1.331 5.698 1.00 0.00 O ATOM 604 CB PRO A 44 -12.846 -0.130 3.883 1.00 0.00 C ATOM 605 CG PRO A 44 -14.057 -0.894 3.474 1.00 0.00 C ATOM 606 CD PRO A 44 -13.648 -1.709 2.279 1.00 0.00 C ATOM 0 HA PRO A 44 -10.769 -0.522 3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -12.870 0.110 4.946 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.774 0.815 3.345 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.405 -1.536 4.283 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.877 -0.221 3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.177 -2.661 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.863 -1.189 1.345 1.00 0.00 H new ATOM 614 N GLU A 45 -11.605 -3.144 4.773 1.00 0.00 N ATOM 615 CA GLU A 45 -11.272 -4.024 5.887 1.00 0.00 C ATOM 616 C GLU A 45 -10.055 -4.883 5.556 1.00 0.00 C ATOM 617 O GLU A 45 -9.206 -5.132 6.412 1.00 0.00 O ATOM 618 CB GLU A 45 -12.463 -4.919 6.233 1.00 0.00 C ATOM 619 CG GLU A 45 -12.870 -5.853 5.106 1.00 0.00 C ATOM 620 CD GLU A 45 -14.097 -6.677 5.445 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.054 -7.420 6.448 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.100 -6.579 4.707 1.00 0.00 O ATOM 0 H GLU A 45 -12.115 -3.597 4.015 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.033 -3.402 6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.217 -5.512 7.114 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.314 -4.291 6.498 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.067 -5.268 4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.040 -6.521 4.876 1.00 0.00 H new ATOM 629 N MET A 46 -9.978 -5.334 4.308 1.00 0.00 N ATOM 630 CA MET A 46 -8.865 -6.165 3.863 1.00 0.00 C ATOM 631 C MET A 46 -7.875 -5.350 3.036 1.00 0.00 C ATOM 632 O MET A 46 -7.157 -5.895 2.198 1.00 0.00 O ATOM 633 CB MET A 46 -9.380 -7.349 3.043 1.00 0.00 C ATOM 634 CG MET A 46 -8.366 -8.471 2.892 1.00 0.00 C ATOM 635 SD MET A 46 -8.377 -9.610 4.290 1.00 0.00 S ATOM 636 CE MET A 46 -7.690 -11.081 3.533 1.00 0.00 C ATOM 0 H MET A 46 -10.673 -5.138 3.587 1.00 0.00 H new ATOM 0 HA MET A 46 -8.350 -6.542 4.746 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.279 -7.744 3.516 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.669 -6.996 2.053 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.575 -9.024 1.976 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.369 -8.043 2.785 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.633 -11.878 4.274 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.328 -11.397 2.708 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.691 -10.863 3.156 1.00 0.00 H new ATOM 646 N SER A 47 -7.843 -4.044 3.278 1.00 0.00 N ATOM 647 CA SER A 47 -6.944 -3.154 2.552 1.00 0.00 C ATOM 648 C SER A 47 -5.492 -3.587 2.729 1.00 0.00 C ATOM 649 O SER A 47 -5.029 -3.806 3.849 1.00 0.00 O ATOM 650 CB SER A 47 -7.121 -1.713 3.033 1.00 0.00 C ATOM 651 OG SER A 47 -6.577 -1.538 4.330 1.00 0.00 O ATOM 0 H SER A 47 -8.429 -3.578 3.971 1.00 0.00 H new ATOM 0 HA SER A 47 -7.195 -3.209 1.493 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.634 -1.031 2.336 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.180 -1.457 3.042 1.00 0.00 H new ATOM 0 HG SER A 47 -6.009 -2.305 4.553 1.00 0.00 H new ATOM 657 N LEU A 48 -4.778 -3.708 1.615 1.00 0.00 N ATOM 658 CA LEU A 48 -3.377 -4.115 1.645 1.00 0.00 C ATOM 659 C LEU A 48 -2.456 -2.903 1.548 1.00 0.00 C ATOM 660 O LEU A 48 -2.881 -1.818 1.151 1.00 0.00 O ATOM 661 CB LEU A 48 -3.083 -5.086 0.500 1.00 0.00 C ATOM 662 CG LEU A 48 -3.586 -6.517 0.688 1.00 0.00 C ATOM 663 CD1 LEU A 48 -2.849 -7.469 -0.242 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.426 -6.954 2.137 1.00 0.00 C ATOM 0 H LEU A 48 -5.146 -3.530 0.680 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.190 -4.616 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.523 -4.684 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.004 -5.119 0.346 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.646 -6.544 0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.221 -8.483 -0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.016 -7.169 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.782 -7.438 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.789 -7.975 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.373 -6.910 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.001 -6.290 2.783 1.00 0.00 H new ATOM 676 N ASP A 49 -1.193 -3.096 1.912 1.00 0.00 N ATOM 677 CA ASP A 49 -0.210 -2.020 1.864 1.00 0.00 C ATOM 678 C ASP A 49 1.139 -2.537 1.376 1.00 0.00 C ATOM 679 O ASP A 49 1.658 -3.528 1.889 1.00 0.00 O ATOM 680 CB ASP A 49 -0.056 -1.379 3.244 1.00 0.00 C ATOM 681 CG ASP A 49 -1.385 -1.196 3.949 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.293 -0.579 3.354 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.518 -1.669 5.098 1.00 0.00 O ATOM 0 H ASP A 49 -0.826 -3.988 2.244 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.566 -1.268 1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.596 -2.000 3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.433 -0.410 3.139 1.00 0.00 H new ATOM 688 N PHE A 50 1.702 -1.860 0.380 1.00 0.00 N ATOM 689 CA PHE A 50 2.990 -2.253 -0.179 1.00 0.00 C ATOM 690 C PHE A 50 3.974 -1.087 -0.150 1.00 0.00 C ATOM 691 O PHE A 50 3.647 0.027 -0.561 1.00 0.00 O ATOM 692 CB PHE A 50 2.816 -2.752 -1.615 1.00 0.00 C ATOM 693 CG PHE A 50 1.745 -3.795 -1.761 1.00 0.00 C ATOM 694 CD1 PHE A 50 0.430 -3.429 -1.997 1.00 0.00 C ATOM 695 CD2 PHE A 50 2.054 -5.142 -1.662 1.00 0.00 C ATOM 696 CE1 PHE A 50 -0.558 -4.386 -2.132 1.00 0.00 C ATOM 697 CE2 PHE A 50 1.071 -6.104 -1.797 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.237 -5.726 -2.031 1.00 0.00 C ATOM 0 H PHE A 50 1.286 -1.037 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 50 3.392 -3.061 0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.578 -1.905 -2.259 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.763 -3.163 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.174 -2.383 -2.076 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.074 -5.444 -1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.579 -4.087 -2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.325 -7.151 -1.720 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.007 -6.476 -2.135 1.00 0.00 H new ATOM 708 N CYS A 51 5.181 -1.351 0.339 1.00 0.00 N ATOM 709 CA CYS A 51 6.213 -0.325 0.424 1.00 0.00 C ATOM 710 C CYS A 51 6.736 0.036 -0.963 1.00 0.00 C ATOM 711 O CYS A 51 6.824 -0.817 -1.847 1.00 0.00 O ATOM 712 CB CYS A 51 7.367 -0.805 1.307 1.00 0.00 C ATOM 713 SG CYS A 51 8.245 -2.262 0.657 1.00 0.00 S ATOM 0 H CYS A 51 5.468 -2.267 0.683 1.00 0.00 H new ATOM 0 HA CYS A 51 5.769 0.566 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.080 0.010 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.978 -1.040 2.298 1.00 0.00 H new ATOM 0 HG CYS A 51 8.182 -3.229 1.523 1.00 0.00 H new ATOM 718 N ASP A 52 7.083 1.305 -1.147 1.00 0.00 N ATOM 719 CA ASP A 52 7.599 1.780 -2.425 1.00 0.00 C ATOM 720 C ASP A 52 8.490 0.727 -3.077 1.00 0.00 C ATOM 721 O ASP A 52 8.598 0.662 -4.301 1.00 0.00 O ATOM 722 CB ASP A 52 8.381 3.080 -2.233 1.00 0.00 C ATOM 723 CG ASP A 52 9.435 3.285 -3.303 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.140 3.011 -4.485 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.555 3.719 -2.959 1.00 0.00 O ATOM 0 H ASP A 52 7.016 2.024 -0.426 1.00 0.00 H new ATOM 0 HA ASP A 52 6.751 1.970 -3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.689 3.922 -2.243 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.859 3.072 -1.253 1.00 0.00 H new ATOM 730 N SER A 53 9.126 -0.096 -2.249 1.00 0.00 N ATOM 731 CA SER A 53 10.012 -1.143 -2.744 1.00 0.00 C ATOM 732 C SER A 53 9.214 -2.256 -3.417 1.00 0.00 C ATOM 733 O SER A 53 9.570 -2.724 -4.499 1.00 0.00 O ATOM 734 CB SER A 53 10.846 -1.719 -1.598 1.00 0.00 C ATOM 735 OG SER A 53 12.085 -2.218 -2.070 1.00 0.00 O ATOM 0 H SER A 53 9.044 -0.058 -1.233 1.00 0.00 H new ATOM 0 HA SER A 53 10.680 -0.700 -3.483 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.023 -0.947 -0.849 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.292 -2.519 -1.107 1.00 0.00 H new ATOM 0 HG SER A 53 12.600 -2.579 -1.318 1.00 0.00 H new ATOM 741 N CYS A 54 8.134 -2.676 -2.768 1.00 0.00 N ATOM 742 CA CYS A 54 7.284 -3.734 -3.301 1.00 0.00 C ATOM 743 C CYS A 54 6.119 -3.149 -4.094 1.00 0.00 C ATOM 744 O CYS A 54 5.085 -3.795 -4.266 1.00 0.00 O ATOM 745 CB CYS A 54 6.753 -4.611 -2.165 1.00 0.00 C ATOM 746 SG CYS A 54 8.055 -5.413 -1.174 1.00 0.00 S ATOM 0 H CYS A 54 7.826 -2.300 -1.871 1.00 0.00 H new ATOM 0 HA CYS A 54 7.886 -4.346 -3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.135 -4.000 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.106 -5.380 -2.586 1.00 0.00 H new ATOM 0 HG CYS A 54 8.194 -6.647 -1.557 1.00 0.00 H new ATOM 751 N SER A 55 6.294 -1.922 -4.574 1.00 0.00 N ATOM 752 CA SER A 55 5.256 -1.247 -5.345 1.00 0.00 C ATOM 753 C SER A 55 5.124 -1.864 -6.734 1.00 0.00 C ATOM 754 O SER A 55 4.020 -2.009 -7.259 1.00 0.00 O ATOM 755 CB SER A 55 5.569 0.245 -5.465 1.00 0.00 C ATOM 756 OG SER A 55 6.599 0.476 -6.412 1.00 0.00 O ATOM 0 H SER A 55 7.145 -1.375 -4.443 1.00 0.00 H new ATOM 0 HA SER A 55 4.309 -1.371 -4.820 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.670 0.786 -5.762 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.870 0.636 -4.493 1.00 0.00 H new ATOM 0 HG SER A 55 7.451 0.602 -5.944 1.00 0.00 H new ATOM 762 N ASP A 56 6.259 -2.226 -7.324 1.00 0.00 N ATOM 763 CA ASP A 56 6.272 -2.828 -8.652 1.00 0.00 C ATOM 764 C ASP A 56 6.121 -4.344 -8.562 1.00 0.00 C ATOM 765 O ASP A 56 6.317 -5.056 -9.548 1.00 0.00 O ATOM 766 CB ASP A 56 7.568 -2.474 -9.383 1.00 0.00 C ATOM 767 CG ASP A 56 7.511 -1.105 -10.030 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.563 -0.852 -10.801 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.417 -0.286 -9.766 1.00 0.00 O ATOM 0 H ASP A 56 7.181 -2.113 -6.903 1.00 0.00 H new ATOM 0 HA ASP A 56 5.427 -2.429 -9.214 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.399 -2.506 -8.679 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.768 -3.226 -10.147 1.00 0.00 H new ATOM 774 N CYS A 57 5.774 -4.830 -7.376 1.00 0.00 N ATOM 775 CA CYS A 57 5.599 -6.261 -7.157 1.00 0.00 C ATOM 776 C CYS A 57 4.144 -6.668 -7.359 1.00 0.00 C ATOM 777 O CYS A 57 3.233 -5.854 -7.205 1.00 0.00 O ATOM 778 CB CYS A 57 6.057 -6.643 -5.748 1.00 0.00 C ATOM 779 SG CYS A 57 7.853 -6.653 -5.533 1.00 0.00 S ATOM 0 H CYS A 57 5.608 -4.254 -6.551 1.00 0.00 H new ATOM 0 HA CYS A 57 6.211 -6.792 -7.886 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.620 -5.945 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.667 -7.632 -5.506 1.00 0.00 H new ATOM 0 HG CYS A 57 8.142 -6.986 -4.310 1.00 0.00 H new ATOM 785 N LEU A 58 3.931 -7.933 -7.706 1.00 0.00 N ATOM 786 CA LEU A 58 2.585 -8.449 -7.932 1.00 0.00 C ATOM 787 C LEU A 58 2.231 -9.514 -6.899 1.00 0.00 C ATOM 788 O LEU A 58 2.863 -10.569 -6.838 1.00 0.00 O ATOM 789 CB LEU A 58 2.470 -9.030 -9.342 1.00 0.00 C ATOM 790 CG LEU A 58 1.090 -8.942 -9.994 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.727 -7.494 -10.281 1.00 0.00 C ATOM 792 CD2 LEU A 58 1.050 -9.768 -11.271 1.00 0.00 C ATOM 0 H LEU A 58 4.673 -8.620 -7.837 1.00 0.00 H new ATOM 0 HA LEU A 58 1.883 -7.622 -7.829 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.186 -8.517 -9.984 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.767 -10.078 -9.307 1.00 0.00 H new ATOM 0 HG LEU A 58 0.354 -9.348 -9.300 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.258 -7.451 -10.745 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.714 -6.930 -9.348 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.465 -7.061 -10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.060 -9.694 -11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.796 -9.392 -11.971 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.265 -10.811 -11.037 1.00 0.00 H new ATOM 804 N HIS A 59 1.214 -9.233 -6.091 1.00 0.00 N ATOM 805 CA HIS A 59 0.773 -10.168 -5.063 1.00 0.00 C ATOM 806 C HIS A 59 -0.712 -10.484 -5.216 1.00 0.00 C ATOM 807 O HIS A 59 -1.538 -9.580 -5.334 1.00 0.00 O ATOM 808 CB HIS A 59 1.043 -9.595 -3.671 1.00 0.00 C ATOM 809 CG HIS A 59 1.145 -10.639 -2.602 1.00 0.00 C ATOM 810 ND1 HIS A 59 0.239 -11.063 -1.690 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 2.286 -11.380 -2.380 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.842 -12.043 -0.942 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 2.077 -12.216 -1.379 1.00 0.00 N flip ATOM 0 H HIS A 59 0.680 -8.365 -6.128 1.00 0.00 H new ATOM 0 HA HIS A 59 1.338 -11.093 -5.183 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.970 -9.022 -3.697 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.245 -8.899 -3.413 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.207 -11.291 -2.937 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.382 -12.585 -0.129 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.754 -12.882 -1.007 1.00 0.00 H new ATOM 821 N GLU A 60 -1.042 -11.771 -5.214 1.00 0.00 N ATOM 822 CA GLU A 60 -2.427 -12.205 -5.354 1.00 0.00 C ATOM 823 C GLU A 60 -2.851 -13.065 -4.167 1.00 0.00 C ATOM 824 O GLU A 60 -2.282 -14.129 -3.921 1.00 0.00 O ATOM 825 CB GLU A 60 -2.611 -12.987 -6.656 1.00 0.00 C ATOM 826 CG GLU A 60 -2.612 -12.111 -7.898 1.00 0.00 C ATOM 827 CD GLU A 60 -3.468 -12.680 -9.012 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.813 -13.878 -8.942 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.794 -11.928 -9.955 1.00 0.00 O ATOM 0 H GLU A 60 -0.369 -12.532 -5.117 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.058 -11.316 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -1.813 -13.725 -6.743 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.551 -13.538 -6.609 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -2.976 -11.117 -7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.589 -11.992 -8.255 1.00 0.00 H new ATOM 836 N THR A 61 -3.856 -12.596 -3.433 1.00 0.00 N ATOM 837 CA THR A 61 -4.356 -13.319 -2.271 1.00 0.00 C ATOM 838 C THR A 61 -5.836 -13.652 -2.426 1.00 0.00 C ATOM 839 O THR A 61 -6.439 -13.374 -3.462 1.00 0.00 O ATOM 840 CB THR A 61 -4.156 -12.509 -0.976 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.179 -11.514 -0.858 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.789 -11.843 -0.960 1.00 0.00 C ATOM 0 H THR A 61 -4.339 -11.718 -3.623 1.00 0.00 H new ATOM 0 HA THR A 61 -3.783 -14.244 -2.204 1.00 0.00 H new ATOM 0 HB THR A 61 -4.218 -13.195 -0.131 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.046 -11.004 -0.032 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.671 -11.277 -0.036 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.012 -12.605 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.703 -11.169 -1.812 1.00 0.00 H new ATOM 850 N ASP A 62 -6.414 -14.249 -1.389 1.00 0.00 N ATOM 851 CA ASP A 62 -7.825 -14.618 -1.410 1.00 0.00 C ATOM 852 C ASP A 62 -8.671 -13.499 -2.010 1.00 0.00 C ATOM 853 O ASP A 62 -9.545 -13.747 -2.841 1.00 0.00 O ATOM 854 CB ASP A 62 -8.311 -14.938 0.005 1.00 0.00 C ATOM 855 CG ASP A 62 -7.486 -16.024 0.668 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.202 -17.043 0.003 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.124 -15.855 1.851 1.00 0.00 O ATOM 0 H ASP A 62 -5.928 -14.487 -0.525 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.934 -15.505 -2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.272 -14.034 0.613 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.354 -15.251 -0.034 1.00 0.00 H new ATOM 862 N ILE A 63 -8.406 -12.269 -1.583 1.00 0.00 N ATOM 863 CA ILE A 63 -9.143 -11.114 -2.078 1.00 0.00 C ATOM 864 C ILE A 63 -8.302 -10.306 -3.061 1.00 0.00 C ATOM 865 O ILE A 63 -8.748 -9.996 -4.167 1.00 0.00 O ATOM 866 CB ILE A 63 -9.589 -10.194 -0.926 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.374 -10.992 0.117 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.428 -9.043 -1.461 1.00 0.00 C ATOM 869 CD1 ILE A 63 -10.861 -10.154 1.279 1.00 0.00 C ATOM 0 H ILE A 63 -7.686 -12.047 -0.895 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.026 -11.499 -2.588 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.702 -9.779 -0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.231 -11.461 -0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.743 -11.795 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.735 -8.402 -0.635 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.839 -8.462 -2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.312 -9.439 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.409 -10.785 1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.007 -9.706 1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.518 -9.367 0.910 1.00 0.00 H new ATOM 881 N HIS A 64 -7.083 -9.969 -2.652 1.00 0.00 N ATOM 882 CA HIS A 64 -6.178 -9.199 -3.498 1.00 0.00 C ATOM 883 C HIS A 64 -5.881 -9.945 -4.795 1.00 0.00 C ATOM 884 O HIS A 64 -5.878 -11.176 -4.830 1.00 0.00 O ATOM 885 CB HIS A 64 -4.875 -8.907 -2.754 1.00 0.00 C ATOM 886 CG HIS A 64 -4.018 -7.879 -3.427 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.685 -7.853 -3.659 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.521 -6.707 -3.951 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.409 -6.677 -4.313 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.534 -6.004 -4.477 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.699 -10.217 -1.740 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.665 -8.256 -3.745 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.110 -8.568 -1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.308 -9.832 -2.655 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.011 -8.572 -3.397 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.559 -6.410 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.431 -6.355 -4.640 1.00 0.00 H new ATOM 898 N LYS A 65 -5.631 -9.192 -5.861 1.00 0.00 N ATOM 899 CA LYS A 65 -5.331 -9.781 -7.161 1.00 0.00 C ATOM 900 C LYS A 65 -4.390 -8.885 -7.960 1.00 0.00 C ATOM 901 O LYS A 65 -3.998 -7.814 -7.498 1.00 0.00 O ATOM 902 CB LYS A 65 -6.623 -10.012 -7.949 1.00 0.00 C ATOM 903 CG LYS A 65 -7.569 -11.001 -7.290 1.00 0.00 C ATOM 904 CD LYS A 65 -7.021 -12.417 -7.343 1.00 0.00 C ATOM 905 CE LYS A 65 -7.847 -13.367 -6.489 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.788 -14.765 -6.998 1.00 0.00 N ATOM 0 H LYS A 65 -5.630 -8.172 -5.850 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.838 -10.739 -6.993 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.137 -9.059 -8.075 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.371 -10.373 -8.946 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.733 -10.712 -6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.538 -10.966 -7.788 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.014 -12.767 -8.375 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.987 -12.421 -6.998 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.485 -13.339 -5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.884 -13.031 -6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.364 -15.381 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.157 -14.797 -7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.802 -15.096 -6.991 1.00 0.00 H new ATOM 920 N GLU A 66 -4.032 -9.332 -9.160 1.00 0.00 N ATOM 921 CA GLU A 66 -3.137 -8.569 -10.022 1.00 0.00 C ATOM 922 C GLU A 66 -3.870 -7.397 -10.667 1.00 0.00 C ATOM 923 O GLU A 66 -3.314 -6.309 -10.816 1.00 0.00 O ATOM 924 CB GLU A 66 -2.544 -9.472 -11.106 1.00 0.00 C ATOM 925 CG GLU A 66 -3.569 -9.973 -12.109 1.00 0.00 C ATOM 926 CD GLU A 66 -2.956 -10.854 -13.180 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.761 -10.663 -13.491 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.669 -11.732 -13.707 1.00 0.00 O ATOM 0 H GLU A 66 -4.348 -10.217 -9.557 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.329 -8.175 -9.405 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.766 -8.924 -11.637 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.064 -10.328 -10.631 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.343 -10.532 -11.583 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.057 -9.120 -12.581 1.00 0.00 H new ATOM 935 N ASP A 67 -5.122 -7.627 -11.048 1.00 0.00 N ATOM 936 CA ASP A 67 -5.933 -6.591 -11.676 1.00 0.00 C ATOM 937 C ASP A 67 -6.151 -5.419 -10.724 1.00 0.00 C ATOM 938 O ASP A 67 -6.311 -4.277 -11.156 1.00 0.00 O ATOM 939 CB ASP A 67 -7.281 -7.165 -12.115 1.00 0.00 C ATOM 940 CG ASP A 67 -8.194 -7.461 -10.942 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.996 -8.503 -10.283 1.00 0.00 O ATOM 942 OD2 ASP A 67 -9.106 -6.649 -10.682 1.00 0.00 O ATOM 0 H ASP A 67 -5.597 -8.522 -10.933 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.398 -6.228 -12.554 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.772 -6.459 -12.785 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.115 -8.081 -12.683 1.00 0.00 H new ATOM 947 N HIS A 68 -6.156 -5.710 -9.427 1.00 0.00 N ATOM 948 CA HIS A 68 -6.355 -4.680 -8.414 1.00 0.00 C ATOM 949 C HIS A 68 -5.372 -3.529 -8.608 1.00 0.00 C ATOM 950 O HIS A 68 -4.282 -3.717 -9.147 1.00 0.00 O ATOM 951 CB HIS A 68 -6.192 -5.274 -7.014 1.00 0.00 C ATOM 952 CG HIS A 68 -7.344 -6.131 -6.590 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.730 -6.276 -5.274 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.198 -6.890 -7.316 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.769 -7.088 -5.209 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.074 -7.474 -6.434 1.00 0.00 N ATOM 0 H HIS A 68 -6.025 -6.650 -9.053 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.368 -4.291 -8.521 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.278 -5.867 -6.984 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.069 -4.463 -6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.192 -7.013 -8.389 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.282 -7.386 -4.307 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.836 -8.104 -6.685 1.00 0.00 H new ATOM 964 N GLN A 69 -5.766 -2.339 -8.167 1.00 0.00 N ATOM 965 CA GLN A 69 -4.920 -1.159 -8.294 1.00 0.00 C ATOM 966 C GLN A 69 -4.291 -0.793 -6.954 1.00 0.00 C ATOM 967 O GLN A 69 -4.715 -1.277 -5.904 1.00 0.00 O ATOM 968 CB GLN A 69 -5.733 0.022 -8.829 1.00 0.00 C ATOM 969 CG GLN A 69 -5.789 0.084 -10.346 1.00 0.00 C ATOM 970 CD GLN A 69 -4.416 0.004 -10.985 1.00 0.00 C ATOM 971 OE1 GLN A 69 -3.723 1.013 -11.124 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.015 -1.200 -11.377 1.00 0.00 N ATOM 0 H GLN A 69 -6.666 -2.167 -7.719 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.121 -1.390 -8.998 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.749 -0.040 -8.438 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.303 0.949 -8.451 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.406 -0.734 -10.717 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.274 1.012 -10.650 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.622 -2.009 -11.242 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.100 -1.316 -11.813 1.00 0.00 H new ATOM 981 N LEU A 70 -3.276 0.064 -6.997 1.00 0.00 N ATOM 982 CA LEU A 70 -2.587 0.495 -5.786 1.00 0.00 C ATOM 983 C LEU A 70 -2.571 2.017 -5.680 1.00 0.00 C ATOM 984 O LEU A 70 -2.541 2.717 -6.691 1.00 0.00 O ATOM 985 CB LEU A 70 -1.156 -0.044 -5.771 1.00 0.00 C ATOM 986 CG LEU A 70 -1.009 -1.563 -5.862 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.459 -1.955 -5.924 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.693 -2.237 -4.682 1.00 0.00 C ATOM 0 H LEU A 70 -2.912 0.474 -7.857 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.128 0.096 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.612 0.404 -6.603 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.672 0.293 -4.855 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.493 -1.901 -6.778 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.544 -3.040 -5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.920 -1.502 -6.802 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.968 -1.604 -5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.578 -3.318 -4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.239 -1.893 -3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.753 -1.984 -4.683 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.590 2.520 -4.450 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.576 3.959 -4.214 1.00 0.00 C ATOM 1002 C GLU A 71 -1.289 4.383 -3.513 1.00 0.00 C ATOM 1003 O GLU A 71 -1.029 4.019 -2.365 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.787 4.372 -3.375 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.888 5.871 -3.148 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.312 6.329 -2.899 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -6.096 5.545 -2.324 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.643 7.471 -3.280 1.00 0.00 O ATOM 0 H GLU A 71 -2.615 1.953 -3.602 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.625 4.460 -5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.695 4.026 -3.868 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.738 3.869 -2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.267 6.148 -2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.489 6.394 -4.017 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.463 5.170 -4.218 1.00 0.00 N ATOM 1016 CA PRO A 72 0.810 5.661 -3.684 1.00 0.00 C ATOM 1017 C PRO A 72 0.616 6.691 -2.576 1.00 0.00 C ATOM 1018 O PRO A 72 0.330 7.858 -2.844 1.00 0.00 O ATOM 1019 CB PRO A 72 1.481 6.304 -4.900 1.00 0.00 C ATOM 1020 CG PRO A 72 0.353 6.685 -5.797 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.710 5.642 -5.591 1.00 0.00 C ATOM 0 HA PRO A 72 1.396 4.862 -3.230 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.070 7.175 -4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.160 5.608 -5.392 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.022 7.678 -5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.675 6.714 -6.838 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.710 6.061 -5.698 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.624 4.832 -6.316 1.00 0.00 H new ATOM 1029 N ILE A 73 0.774 6.251 -1.332 1.00 0.00 N ATOM 1030 CA ILE A 73 0.618 7.136 -0.184 1.00 0.00 C ATOM 1031 C ILE A 73 1.962 7.702 0.261 1.00 0.00 C ATOM 1032 O ILE A 73 2.714 7.047 0.983 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.039 6.407 1.003 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.393 5.828 0.588 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.200 7.355 2.182 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.995 4.901 1.620 1.00 0.00 C ATOM 0 H ILE A 73 1.010 5.288 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 73 -0.030 7.953 -0.501 1.00 0.00 H new ATOM 0 HB ILE A 73 0.607 5.584 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.087 6.647 0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.275 5.286 -0.351 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.666 6.826 3.013 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.779 7.723 2.489 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.829 8.196 1.889 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.954 4.528 1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.321 4.062 1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.145 5.444 2.553 1.00 0.00 H new ATOM 1048 N TYR A 74 2.257 8.922 -0.172 1.00 0.00 N ATOM 1049 CA TYR A 74 3.511 9.576 0.181 1.00 0.00 C ATOM 1050 C TYR A 74 3.555 9.901 1.671 1.00 0.00 C ATOM 1051 O TYR A 74 4.555 9.649 2.344 1.00 0.00 O ATOM 1052 CB TYR A 74 3.691 10.856 -0.637 1.00 0.00 C ATOM 1053 CG TYR A 74 4.059 10.605 -2.082 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.279 9.782 -2.885 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.188 11.189 -2.643 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.612 9.549 -4.205 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.527 10.963 -3.963 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.737 10.142 -4.740 1.00 0.00 C ATOM 1059 OH TYR A 74 5.072 9.913 -6.055 1.00 0.00 O ATOM 0 H TYR A 74 1.645 9.478 -0.768 1.00 0.00 H new ATOM 0 HA TYR A 74 4.326 8.889 -0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.767 11.433 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.466 11.467 -0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.397 9.317 -2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.811 11.830 -2.037 1.00 0.00 H new ATOM 0 HE1 TYR A 74 2.995 8.906 -4.815 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.406 11.427 -4.384 1.00 0.00 H new ATOM 0 HH TYR A 74 5.890 10.405 -6.275 1.00 0.00 H new ATOM 1069 N ARG A 75 2.463 10.462 2.180 1.00 0.00 N ATOM 1070 CA ARG A 75 2.376 10.822 3.590 1.00 0.00 C ATOM 1071 C ARG A 75 1.242 10.065 4.275 1.00 0.00 C ATOM 1072 O ARG A 75 0.226 9.753 3.654 1.00 0.00 O ATOM 1073 CB ARG A 75 2.161 12.329 3.741 1.00 0.00 C ATOM 1074 CG ARG A 75 3.417 13.151 3.501 1.00 0.00 C ATOM 1075 CD ARG A 75 4.190 13.377 4.790 1.00 0.00 C ATOM 1076 NE ARG A 75 5.452 14.074 4.557 1.00 0.00 N ATOM 1077 CZ ARG A 75 5.553 15.394 4.447 1.00 0.00 C ATOM 1078 NH1 ARG A 75 4.472 16.156 4.548 1.00 0.00 N ATOM 1079 NH2 ARG A 75 6.736 15.955 4.235 1.00 0.00 N ATOM 0 H ARG A 75 1.627 10.677 1.637 1.00 0.00 H new ATOM 0 HA ARG A 75 3.316 10.546 4.068 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.389 12.649 3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.788 12.535 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.054 12.641 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.146 14.112 3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.579 13.956 5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.389 12.417 5.266 1.00 0.00 H new ATOM 0 HE ARG A 75 6.302 13.517 4.474 1.00 0.00 H new ATOM 0 HH11 ARG A 75 3.560 15.729 4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 75 4.553 17.169 4.463 1.00 0.00 H new ATOM 0 HH21 ARG A 75 7.570 15.373 4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 75 6.812 16.969 4.151 1.00 0.00 H new