USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 CYS SG : rot -155:sc= -0.405 USER MOD Set 1.2: A 42 CYS SG : rot 33:sc= 0.715 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.87! C(o=-12!,f=-10!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -6.79! C(o=-10!,f=-12!) USER MOD Set 2.1: A 24 CYS SG : rot 149:sc= 0.137 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -2.08 F(o=-10,f=-5.3) USER MOD Set 2.3: A 27 CYS SG : rot -52:sc= -1.87! USER MOD Set 2.4: A 51 CYS SG : rot -129:sc= -0.829 USER MOD Set 2.5: A 54 CYS SG : rot -107:sc= -0.636 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.418 X(o=-0.42,f=0.081) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.032) USER MOD Single : A 38 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-3.3) USER MOD Single : A 40 GLN : amide:sc= -0.5 X(o=-0.5,f=0) 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 -81:sc= 1.24 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.845 USER MOD Single : A 59 HIS :FLIP no HD1:sc= 0 F(o=-0.99,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc=-0.00372 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.398 7.880 7.652 1.00 0.00 N ATOM 214 CA GLN A 18 7.464 6.649 8.431 1.00 0.00 C ATOM 215 C GLN A 18 6.081 6.252 8.938 1.00 0.00 C ATOM 216 O GLN A 18 5.597 6.788 9.935 1.00 0.00 O ATOM 217 CB GLN A 18 8.424 6.818 9.610 1.00 0.00 C ATOM 218 CG GLN A 18 8.216 8.110 10.383 1.00 0.00 C ATOM 219 CD GLN A 18 8.941 8.116 11.715 1.00 0.00 C ATOM 220 OE1 GLN A 18 10.158 8.295 11.771 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.196 7.921 12.796 1.00 0.00 N ATOM 0 HA GLN A 18 7.834 5.856 7.781 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.304 5.974 10.290 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.449 6.786 9.241 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.563 8.949 9.781 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.150 8.260 10.553 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.191 7.777 12.703 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.629 7.915 13.720 1.00 0.00 H new ATOM 230 N HIS A 19 5.451 5.308 8.246 1.00 0.00 N ATOM 231 CA HIS A 19 4.124 4.839 8.627 1.00 0.00 C ATOM 232 C HIS A 19 4.218 3.732 9.672 1.00 0.00 C ATOM 233 O HIS A 19 4.712 2.639 9.392 1.00 0.00 O ATOM 234 CB HIS A 19 3.367 4.333 7.398 1.00 0.00 C ATOM 235 CG HIS A 19 3.339 5.313 6.266 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.271 6.150 6.021 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.257 5.588 5.310 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.533 6.896 4.963 1.00 0.00 C ATOM 239 NE2 HIS A 19 3.732 6.575 4.513 1.00 0.00 N ATOM 0 H HIS A 19 5.838 4.853 7.419 1.00 0.00 H new ATOM 0 HA HIS A 19 3.580 5.678 9.060 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.827 3.407 7.054 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.343 4.093 7.685 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.223 5.118 5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.878 7.642 4.538 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.193 6.992 3.705 1.00 0.00 H new ATOM 247 N VAL A 20 3.742 4.022 10.879 1.00 0.00 N ATOM 248 CA VAL A 20 3.773 3.051 11.967 1.00 0.00 C ATOM 249 C VAL A 20 2.499 2.214 11.992 1.00 0.00 C ATOM 250 O VAL A 20 1.419 2.698 11.659 1.00 0.00 O ATOM 251 CB VAL A 20 3.946 3.743 13.332 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.934 2.718 14.455 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.231 4.558 13.356 1.00 0.00 C ATOM 0 H VAL A 20 3.330 4.921 11.128 1.00 0.00 H new ATOM 0 HA VAL A 20 4.629 2.400 11.787 1.00 0.00 H new ATOM 0 HB VAL A 20 3.108 4.423 13.485 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.057 3.225 15.412 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.985 2.182 14.448 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.751 2.011 14.311 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.338 5.040 14.328 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.082 3.900 13.182 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.194 5.318 12.576 1.00 0.00 H new ATOM 263 N GLY A 21 2.634 0.952 12.390 1.00 0.00 N ATOM 264 CA GLY A 21 1.486 0.067 12.452 1.00 0.00 C ATOM 265 C GLY A 21 1.259 -0.680 11.153 1.00 0.00 C ATOM 266 O GLY A 21 0.849 -1.841 11.159 1.00 0.00 O ATOM 0 H GLY A 21 3.518 0.527 12.670 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.628 -0.651 13.260 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.596 0.648 12.694 1.00 0.00 H new ATOM 270 N PHE A 22 1.525 -0.013 10.035 1.00 0.00 N ATOM 271 CA PHE A 22 1.345 -0.620 8.721 1.00 0.00 C ATOM 272 C PHE A 22 2.592 -1.394 8.304 1.00 0.00 C ATOM 273 O PHE A 22 3.713 -0.898 8.421 1.00 0.00 O ATOM 274 CB PHE A 22 1.024 0.454 7.679 1.00 0.00 C ATOM 275 CG PHE A 22 -0.073 1.389 8.099 1.00 0.00 C ATOM 276 CD1 PHE A 22 0.180 2.421 8.988 1.00 0.00 C ATOM 277 CD2 PHE A 22 -1.359 1.236 7.605 1.00 0.00 C ATOM 278 CE1 PHE A 22 -0.828 3.282 9.377 1.00 0.00 C ATOM 279 CE2 PHE A 22 -2.371 2.094 7.990 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.105 3.119 8.877 1.00 0.00 C ATOM 0 H PHE A 22 1.866 0.948 10.012 1.00 0.00 H new ATOM 0 HA PHE A 22 0.510 -1.318 8.782 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.925 1.032 7.476 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.739 -0.031 6.745 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.177 2.554 9.382 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.572 0.437 6.911 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.618 4.082 10.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.369 1.964 7.598 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.894 3.792 9.179 1.00 0.00 H new ATOM 290 N LYS A 23 2.389 -2.613 7.816 1.00 0.00 N ATOM 291 CA LYS A 23 3.494 -3.457 7.380 1.00 0.00 C ATOM 292 C LYS A 23 3.274 -3.949 5.953 1.00 0.00 C ATOM 293 O LYS A 23 2.149 -4.260 5.560 1.00 0.00 O ATOM 294 CB LYS A 23 3.654 -4.652 8.324 1.00 0.00 C ATOM 295 CG LYS A 23 4.688 -5.661 7.857 1.00 0.00 C ATOM 296 CD LYS A 23 4.330 -7.071 8.297 1.00 0.00 C ATOM 297 CE LYS A 23 5.572 -7.927 8.491 1.00 0.00 C ATOM 298 NZ LYS A 23 5.369 -8.971 9.533 1.00 0.00 N ATOM 0 H LYS A 23 1.468 -3.039 7.713 1.00 0.00 H new ATOM 0 HA LYS A 23 4.405 -2.859 7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.934 -4.288 9.313 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.692 -5.153 8.429 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.766 -5.627 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.666 -5.392 8.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.766 -7.030 9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.682 -7.532 7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.836 -8.403 7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.411 -7.291 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.238 -9.533 9.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.142 -8.516 10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.585 -9.594 9.252 1.00 0.00 H new ATOM 312 N CYS A 24 4.354 -4.019 5.182 1.00 0.00 N ATOM 313 CA CYS A 24 4.279 -4.474 3.799 1.00 0.00 C ATOM 314 C CYS A 24 3.837 -5.932 3.730 1.00 0.00 C ATOM 315 O CYS A 24 4.401 -6.796 4.402 1.00 0.00 O ATOM 316 CB CYS A 24 5.636 -4.308 3.112 1.00 0.00 C ATOM 317 SG CYS A 24 5.652 -4.825 1.365 1.00 0.00 S ATOM 0 H CYS A 24 5.292 -3.766 5.492 1.00 0.00 H new ATOM 0 HA CYS A 24 3.539 -3.863 3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.937 -3.262 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.381 -4.887 3.658 1.00 0.00 H new ATOM 0 HG CYS A 24 6.507 -4.100 0.706 1.00 0.00 H new ATOM 322 N ASP A 25 2.823 -6.199 2.913 1.00 0.00 N ATOM 323 CA ASP A 25 2.305 -7.553 2.754 1.00 0.00 C ATOM 324 C ASP A 25 3.017 -8.277 1.615 1.00 0.00 C ATOM 325 O ASP A 25 2.486 -9.228 1.044 1.00 0.00 O ATOM 326 CB ASP A 25 0.799 -7.518 2.491 1.00 0.00 C ATOM 327 CG ASP A 25 -0.012 -7.492 3.771 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.325 -8.581 4.297 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.336 -6.383 4.247 1.00 0.00 O ATOM 0 H ASP A 25 2.344 -5.496 2.351 1.00 0.00 H new ATOM 0 HA ASP A 25 2.491 -8.098 3.679 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.558 -6.639 1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.516 -8.391 1.902 1.00 0.00 H new ATOM 334 N ASN A 26 4.221 -7.818 1.290 1.00 0.00 N ATOM 335 CA ASN A 26 5.005 -8.421 0.218 1.00 0.00 C ATOM 336 C ASN A 26 6.341 -8.936 0.745 1.00 0.00 C ATOM 337 O ASN A 26 6.616 -10.136 0.704 1.00 0.00 O ATOM 338 CB ASN A 26 5.243 -7.405 -0.901 1.00 0.00 C ATOM 339 CG ASN A 26 5.953 -8.015 -2.094 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.227 -8.347 -1.918 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.364 -8.186 -3.161 1.00 0.00 N flip ATOM 0 H ASN A 26 4.675 -7.031 1.753 1.00 0.00 H new ATOM 0 HA ASN A 26 4.442 -9.265 -0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.287 -6.992 -1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.835 -6.575 -0.515 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.385 -7.916 -3.252 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.855 -8.598 -3.954 1.00 0.00 H new ATOM 348 N CYS A 27 7.168 -8.022 1.240 1.00 0.00 N ATOM 349 CA CYS A 27 8.475 -8.382 1.775 1.00 0.00 C ATOM 350 C CYS A 27 8.414 -8.556 3.290 1.00 0.00 C ATOM 351 O CYS A 27 9.016 -9.475 3.844 1.00 0.00 O ATOM 352 CB CYS A 27 9.509 -7.313 1.415 1.00 0.00 C ATOM 353 SG CYS A 27 9.190 -5.686 2.170 1.00 0.00 S ATOM 0 H CYS A 27 6.956 -7.025 1.282 1.00 0.00 H new ATOM 0 HA CYS A 27 8.773 -9.331 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.496 -7.658 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.536 -7.200 0.331 1.00 0.00 H new ATOM 0 HG CYS A 27 7.966 -5.326 1.923 1.00 0.00 H new ATOM 358 N GLY A 28 7.680 -7.668 3.953 1.00 0.00 N ATOM 359 CA GLY A 28 7.553 -7.740 5.397 1.00 0.00 C ATOM 360 C GLY A 28 8.295 -6.622 6.101 1.00 0.00 C ATOM 361 O GLY A 28 8.793 -6.803 7.213 1.00 0.00 O ATOM 0 H GLY A 28 7.171 -6.900 3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.498 -7.699 5.668 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.934 -8.700 5.745 1.00 0.00 H new ATOM 365 N ILE A 29 8.369 -5.464 5.454 1.00 0.00 N ATOM 366 CA ILE A 29 9.055 -4.312 6.026 1.00 0.00 C ATOM 367 C ILE A 29 8.102 -3.461 6.858 1.00 0.00 C ATOM 368 O ILE A 29 7.084 -2.984 6.358 1.00 0.00 O ATOM 369 CB ILE A 29 9.688 -3.433 4.931 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.423 -2.247 5.560 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.623 -2.949 3.959 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.608 -1.772 4.749 1.00 0.00 C ATOM 0 H ILE A 29 7.962 -5.299 4.533 1.00 0.00 H new ATOM 0 HA ILE A 29 9.844 -4.702 6.669 1.00 0.00 H new ATOM 0 HB ILE A 29 10.411 -4.032 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.723 -1.421 5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.764 -2.528 6.556 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.086 -2.329 3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.141 -3.807 3.491 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.878 -2.363 4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.081 -0.930 5.254 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.328 -2.584 4.646 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.271 -1.459 3.761 1.00 0.00 H new ATOM 384 N GLU A 30 8.442 -3.274 8.130 1.00 0.00 N ATOM 385 CA GLU A 30 7.616 -2.478 9.031 1.00 0.00 C ATOM 386 C GLU A 30 8.463 -1.850 10.133 1.00 0.00 C ATOM 387 O GLU A 30 9.341 -2.487 10.715 1.00 0.00 O ATOM 388 CB GLU A 30 6.516 -3.345 9.648 1.00 0.00 C ATOM 389 CG GLU A 30 5.875 -2.728 10.880 1.00 0.00 C ATOM 390 CD GLU A 30 5.013 -3.714 11.645 1.00 0.00 C ATOM 391 OE1 GLU A 30 5.567 -4.476 12.463 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.784 -3.723 11.424 1.00 0.00 O ATOM 0 H GLU A 30 9.282 -3.662 8.559 1.00 0.00 H new ATOM 0 HA GLU A 30 7.156 -1.678 8.451 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.745 -3.526 8.899 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.936 -4.315 9.914 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.655 -2.346 11.538 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.266 -1.875 10.580 1.00 0.00 H new ATOM 399 N PRO A 31 8.194 -0.569 10.428 1.00 0.00 N ATOM 400 CA PRO A 31 7.151 0.199 9.742 1.00 0.00 C ATOM 401 C PRO A 31 7.515 0.507 8.294 1.00 0.00 C ATOM 402 O PRO A 31 8.677 0.400 7.901 1.00 0.00 O ATOM 403 CB PRO A 31 7.067 1.491 10.559 1.00 0.00 C ATOM 404 CG PRO A 31 8.409 1.628 11.190 1.00 0.00 C ATOM 405 CD PRO A 31 8.888 0.227 11.454 1.00 0.00 C ATOM 0 HA PRO A 31 6.210 -0.349 9.688 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.839 2.347 9.924 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.280 1.433 11.311 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.097 2.158 10.532 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.348 2.201 12.116 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.971 0.148 11.360 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.631 -0.103 12.461 1.00 0.00 H new ATOM 413 N ILE A 32 6.516 0.889 7.506 1.00 0.00 N ATOM 414 CA ILE A 32 6.733 1.213 6.102 1.00 0.00 C ATOM 415 C ILE A 32 7.168 2.665 5.934 1.00 0.00 C ATOM 416 O ILE A 32 6.414 3.588 6.241 1.00 0.00 O ATOM 417 CB ILE A 32 5.463 0.970 5.265 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.037 -0.497 5.360 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.700 1.365 3.815 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.628 -0.749 4.871 1.00 0.00 C ATOM 0 H ILE A 32 5.549 0.982 7.816 1.00 0.00 H new ATOM 0 HA ILE A 32 7.525 0.555 5.745 1.00 0.00 H new ATOM 0 HB ILE A 32 4.659 1.590 5.663 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.729 -1.106 4.779 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.117 -0.824 6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.793 1.187 3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.962 2.422 3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.515 0.769 3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.394 -1.809 4.967 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.926 -0.166 5.468 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.548 -0.453 3.825 1.00 0.00 H new ATOM 432 N GLN A 33 8.388 2.859 5.443 1.00 0.00 N ATOM 433 CA GLN A 33 8.922 4.199 5.233 1.00 0.00 C ATOM 434 C GLN A 33 8.854 4.588 3.760 1.00 0.00 C ATOM 435 O GLN A 33 9.046 3.752 2.878 1.00 0.00 O ATOM 436 CB GLN A 33 10.368 4.278 5.727 1.00 0.00 C ATOM 437 CG GLN A 33 11.307 3.316 5.017 1.00 0.00 C ATOM 438 CD GLN A 33 12.482 2.904 5.880 1.00 0.00 C ATOM 439 OE1 GLN A 33 13.639 3.055 5.487 1.00 0.00 O ATOM 440 NE2 GLN A 33 12.192 2.379 7.065 1.00 0.00 N ATOM 0 H GLN A 33 9.025 2.105 5.183 1.00 0.00 H new ATOM 0 HA GLN A 33 8.312 4.899 5.803 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.734 5.296 5.592 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.390 4.070 6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.752 2.427 4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.677 3.783 4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.219 2.272 7.351 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.942 2.083 7.689 1.00 0.00 H new ATOM 449 N GLY A 34 8.579 5.863 3.501 1.00 0.00 N ATOM 450 CA GLY A 34 8.490 6.340 2.133 1.00 0.00 C ATOM 451 C GLY A 34 7.058 6.457 1.652 1.00 0.00 C ATOM 452 O GLY A 34 6.268 7.218 2.212 1.00 0.00 O ATOM 0 H GLY A 34 8.416 6.574 4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.976 7.313 2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.036 5.660 1.478 1.00 0.00 H new ATOM 456 N VAL A 35 6.721 5.704 0.610 1.00 0.00 N ATOM 457 CA VAL A 35 5.374 5.727 0.053 1.00 0.00 C ATOM 458 C VAL A 35 4.658 4.402 0.290 1.00 0.00 C ATOM 459 O VAL A 35 5.157 3.340 -0.084 1.00 0.00 O ATOM 460 CB VAL A 35 5.396 6.023 -1.458 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.996 5.921 -2.043 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.995 7.397 -1.722 1.00 0.00 C ATOM 0 H VAL A 35 7.363 5.070 0.134 1.00 0.00 H new ATOM 0 HA VAL A 35 4.834 6.524 0.564 1.00 0.00 H new ATOM 0 HB VAL A 35 6.023 5.278 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.032 6.133 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.608 4.914 -1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.343 6.642 -1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.003 7.590 -2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.396 8.157 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.015 7.429 -1.340 1.00 0.00 H new ATOM 472 N ARG A 36 3.487 4.471 0.913 1.00 0.00 N ATOM 473 CA ARG A 36 2.702 3.276 1.200 1.00 0.00 C ATOM 474 C ARG A 36 1.651 3.043 0.119 1.00 0.00 C ATOM 475 O ARG A 36 0.641 3.745 0.060 1.00 0.00 O ATOM 476 CB ARG A 36 2.025 3.401 2.566 1.00 0.00 C ATOM 477 CG ARG A 36 1.079 2.255 2.884 1.00 0.00 C ATOM 478 CD ARG A 36 0.445 2.419 4.257 1.00 0.00 C ATOM 479 NE ARG A 36 -0.463 3.562 4.306 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.758 4.218 5.423 1.00 0.00 C ATOM 481 NH1 ARG A 36 -0.219 3.847 6.576 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.594 5.248 5.388 1.00 0.00 N ATOM 0 H ARG A 36 3.060 5.342 1.229 1.00 0.00 H new ATOM 0 HA ARG A 36 3.379 2.422 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.792 3.453 3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.471 4.339 2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.298 2.205 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.623 1.311 2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.100 1.511 4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.228 2.545 5.005 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.894 3.873 3.436 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.424 3.056 6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.447 4.353 7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.011 5.537 4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.820 5.751 6.246 1.00 0.00 H new ATOM 496 N TRP A 37 1.896 2.056 -0.734 1.00 0.00 N ATOM 497 CA TRP A 37 0.970 1.731 -1.814 1.00 0.00 C ATOM 498 C TRP A 37 -0.245 0.980 -1.281 1.00 0.00 C ATOM 499 O TRP A 37 -0.216 -0.241 -1.131 1.00 0.00 O ATOM 500 CB TRP A 37 1.675 0.893 -2.882 1.00 0.00 C ATOM 501 CG TRP A 37 2.672 1.671 -3.685 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.001 1.829 -3.411 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.420 2.399 -4.892 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.590 2.612 -4.376 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.641 2.973 -5.296 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.282 2.620 -5.673 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.754 3.753 -6.443 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.395 3.394 -6.811 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.624 3.953 -7.188 1.00 0.00 C ATOM 0 H TRP A 37 2.728 1.466 -0.700 1.00 0.00 H new ATOM 0 HA TRP A 37 0.629 2.665 -2.261 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.181 0.056 -2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.928 0.471 -3.554 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.514 1.402 -2.562 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.574 2.880 -4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.331 2.193 -5.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.700 4.185 -6.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.522 3.572 -7.421 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.680 4.553 -8.084 1.00 0.00 H new ATOM 520 N HIS A 38 -1.314 1.719 -0.998 1.00 0.00 N ATOM 521 CA HIS A 38 -2.541 1.122 -0.482 1.00 0.00 C ATOM 522 C HIS A 38 -3.466 0.711 -1.624 1.00 0.00 C ATOM 523 O HIS A 38 -3.867 1.541 -2.441 1.00 0.00 O ATOM 524 CB HIS A 38 -3.260 2.102 0.445 1.00 0.00 C ATOM 525 CG HIS A 38 -4.747 1.930 0.462 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.391 1.026 1.281 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.718 2.553 -0.245 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.694 1.100 1.075 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.919 2.020 0.154 1.00 0.00 N ATOM 0 H HIS A 38 -1.355 2.731 -1.117 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.272 0.230 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.877 1.979 1.458 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.024 3.121 0.137 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.575 3.326 -0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.447 0.509 1.575 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.836 2.290 -0.203 1.00 0.00 H new ATOM 537 N CYS A 39 -3.802 -0.573 -1.674 1.00 0.00 N ATOM 538 CA CYS A 39 -4.679 -1.095 -2.715 1.00 0.00 C ATOM 539 C CYS A 39 -5.987 -0.311 -2.768 1.00 0.00 C ATOM 540 O CYS A 39 -6.476 0.169 -1.745 1.00 0.00 O ATOM 541 CB CYS A 39 -4.970 -2.577 -2.471 1.00 0.00 C ATOM 542 SG CYS A 39 -5.907 -3.381 -3.811 1.00 0.00 S ATOM 0 H CYS A 39 -3.480 -1.272 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.170 -0.984 -3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.026 -3.104 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.528 -2.678 -1.540 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.556 -4.402 -3.335 1.00 0.00 H new ATOM 547 N GLN A 40 -6.548 -0.185 -3.966 1.00 0.00 N ATOM 548 CA GLN A 40 -7.799 0.541 -4.152 1.00 0.00 C ATOM 549 C GLN A 40 -8.971 -0.424 -4.301 1.00 0.00 C ATOM 550 O GLN A 40 -10.052 -0.192 -3.759 1.00 0.00 O ATOM 551 CB GLN A 40 -7.709 1.448 -5.380 1.00 0.00 C ATOM 552 CG GLN A 40 -6.455 2.305 -5.413 1.00 0.00 C ATOM 553 CD GLN A 40 -6.564 3.462 -6.386 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.753 3.263 -7.587 1.00 0.00 O ATOM 555 NE2 GLN A 40 -6.447 4.681 -5.873 1.00 0.00 N ATOM 0 H GLN A 40 -6.156 -0.576 -4.823 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.969 1.156 -3.268 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.742 0.833 -6.279 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.584 2.098 -5.406 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.258 2.693 -4.414 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.602 1.684 -5.687 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.291 4.800 -4.872 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.513 5.498 -6.480 1.00 0.00 H new ATOM 564 N ASP A 41 -8.750 -1.505 -5.040 1.00 0.00 N ATOM 565 CA ASP A 41 -9.788 -2.506 -5.260 1.00 0.00 C ATOM 566 C ASP A 41 -10.249 -3.111 -3.938 1.00 0.00 C ATOM 567 O ASP A 41 -11.441 -3.120 -3.629 1.00 0.00 O ATOM 568 CB ASP A 41 -9.275 -3.607 -6.189 1.00 0.00 C ATOM 569 CG ASP A 41 -9.553 -3.310 -7.649 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.047 -2.285 -8.152 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.277 -4.101 -8.289 1.00 0.00 O ATOM 0 H ASP A 41 -7.862 -1.711 -5.497 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.640 -2.014 -5.729 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.202 -3.729 -6.044 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.743 -4.554 -5.919 1.00 0.00 H new ATOM 576 N CYS A 42 -9.297 -3.618 -3.162 1.00 0.00 N ATOM 577 CA CYS A 42 -9.604 -4.227 -1.874 1.00 0.00 C ATOM 578 C CYS A 42 -10.544 -3.340 -1.062 1.00 0.00 C ATOM 579 O CYS A 42 -10.552 -2.116 -1.196 1.00 0.00 O ATOM 580 CB CYS A 42 -8.317 -4.481 -1.086 1.00 0.00 C ATOM 581 SG CYS A 42 -7.376 -5.936 -1.648 1.00 0.00 S ATOM 0 H CYS A 42 -8.306 -3.619 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.102 -5.179 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.680 -3.600 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.568 -4.608 -0.033 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.520 -6.076 -2.932 1.00 0.00 H new ATOM 586 N PRO A 43 -11.354 -3.970 -0.199 1.00 0.00 N ATOM 587 CA PRO A 43 -12.312 -3.257 0.652 1.00 0.00 C ATOM 588 C PRO A 43 -11.625 -2.441 1.741 1.00 0.00 C ATOM 589 O PRO A 43 -10.429 -2.586 1.997 1.00 0.00 O ATOM 590 CB PRO A 43 -13.143 -4.384 1.271 1.00 0.00 C ATOM 591 CG PRO A 43 -12.247 -5.573 1.246 1.00 0.00 C ATOM 592 CD PRO A 43 -11.398 -5.426 0.013 1.00 0.00 C ATOM 0 HA PRO A 43 -12.901 -2.535 0.086 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.447 -4.139 2.289 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.054 -4.563 0.701 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.629 -5.615 2.143 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.825 -6.497 1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.401 -5.841 0.160 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.836 -5.943 -0.841 1.00 0.00 H new ATOM 600 N PRO A 44 -12.396 -1.563 2.400 1.00 0.00 N ATOM 601 CA PRO A 44 -11.882 -0.708 3.473 1.00 0.00 C ATOM 602 C PRO A 44 -11.539 -1.499 4.731 1.00 0.00 C ATOM 603 O PRO A 44 -11.043 -0.942 5.709 1.00 0.00 O ATOM 604 CB PRO A 44 -13.041 0.254 3.746 1.00 0.00 C ATOM 605 CG PRO A 44 -14.258 -0.486 3.309 1.00 0.00 C ATOM 606 CD PRO A 44 -13.829 -1.339 2.147 1.00 0.00 C ATOM 0 HA PRO A 44 -10.955 -0.211 3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.096 0.518 4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.923 1.184 3.191 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.653 -1.100 4.119 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.050 0.203 3.016 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.382 -2.277 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.995 -0.835 1.195 1.00 0.00 H new ATOM 614 N GLU A 45 -11.806 -2.801 4.697 1.00 0.00 N ATOM 615 CA GLU A 45 -11.525 -3.668 5.836 1.00 0.00 C ATOM 616 C GLU A 45 -10.304 -4.542 5.566 1.00 0.00 C ATOM 617 O GLU A 45 -9.491 -4.783 6.458 1.00 0.00 O ATOM 618 CB GLU A 45 -12.738 -4.548 6.146 1.00 0.00 C ATOM 619 CG GLU A 45 -13.945 -3.769 6.640 1.00 0.00 C ATOM 620 CD GLU A 45 -14.922 -4.635 7.411 1.00 0.00 C ATOM 621 OE1 GLU A 45 -15.795 -5.258 6.772 1.00 0.00 O ATOM 622 OE2 GLU A 45 -14.813 -4.689 8.654 1.00 0.00 O ATOM 0 H GLU A 45 -12.216 -3.278 3.894 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.314 -3.036 6.698 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.015 -5.100 5.248 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.459 -5.285 6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.609 -2.951 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.457 -3.320 5.789 1.00 0.00 H new ATOM 629 N MET A 46 -10.183 -5.013 4.329 1.00 0.00 N ATOM 630 CA MET A 46 -9.060 -5.860 3.942 1.00 0.00 C ATOM 631 C MET A 46 -8.051 -5.077 3.109 1.00 0.00 C ATOM 632 O MET A 46 -7.406 -5.629 2.217 1.00 0.00 O ATOM 633 CB MET A 46 -9.558 -7.074 3.153 1.00 0.00 C ATOM 634 CG MET A 46 -8.511 -8.164 2.992 1.00 0.00 C ATOM 635 SD MET A 46 -8.523 -9.345 4.355 1.00 0.00 S ATOM 636 CE MET A 46 -7.341 -10.554 3.765 1.00 0.00 C ATOM 0 H MET A 46 -10.847 -4.823 3.579 1.00 0.00 H new ATOM 0 HA MET A 46 -8.566 -6.204 4.851 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.431 -7.491 3.656 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.885 -6.747 2.166 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.685 -8.694 2.056 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.524 -7.707 2.921 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.238 -11.351 4.501 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.690 -10.974 2.821 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.374 -10.074 3.613 1.00 0.00 H new ATOM 646 N SER A 47 -7.919 -3.788 3.404 1.00 0.00 N ATOM 647 CA SER A 47 -6.991 -2.928 2.679 1.00 0.00 C ATOM 648 C SER A 47 -5.555 -3.415 2.849 1.00 0.00 C ATOM 649 O SER A 47 -5.140 -3.792 3.945 1.00 0.00 O ATOM 650 CB SER A 47 -7.113 -1.484 3.168 1.00 0.00 C ATOM 651 OG SER A 47 -6.805 -1.384 4.548 1.00 0.00 O ATOM 0 H SER A 47 -8.443 -3.316 4.141 1.00 0.00 H new ATOM 0 HA SER A 47 -7.248 -2.968 1.620 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.441 -0.845 2.595 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.126 -1.121 2.991 1.00 0.00 H new ATOM 0 HG SER A 47 -6.889 -0.451 4.835 1.00 0.00 H new ATOM 657 N LEU A 48 -4.800 -3.403 1.756 1.00 0.00 N ATOM 658 CA LEU A 48 -3.410 -3.843 1.781 1.00 0.00 C ATOM 659 C LEU A 48 -2.460 -2.653 1.691 1.00 0.00 C ATOM 660 O LEU A 48 -2.868 -1.547 1.335 1.00 0.00 O ATOM 661 CB LEU A 48 -3.140 -4.813 0.629 1.00 0.00 C ATOM 662 CG LEU A 48 -3.648 -6.242 0.823 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.277 -7.107 -0.372 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.091 -6.837 2.108 1.00 0.00 C ATOM 0 H LEU A 48 -5.127 -3.093 0.841 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.234 -4.354 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.593 -4.407 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.064 -4.851 0.457 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.735 -6.213 0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.647 -8.121 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.725 -6.692 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.193 -7.129 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.463 -7.854 2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.002 -6.853 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.408 -6.231 2.957 1.00 0.00 H new ATOM 676 N ASP A 49 -1.193 -2.887 2.014 1.00 0.00 N ATOM 677 CA ASP A 49 -0.185 -1.835 1.966 1.00 0.00 C ATOM 678 C ASP A 49 1.154 -2.387 1.486 1.00 0.00 C ATOM 679 O ASP A 49 1.718 -3.296 2.096 1.00 0.00 O ATOM 680 CB ASP A 49 -0.021 -1.194 3.345 1.00 0.00 C ATOM 681 CG ASP A 49 -1.340 -1.056 4.080 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.091 -0.107 3.777 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.620 -1.898 4.960 1.00 0.00 O ATOM 0 H ASP A 49 -0.840 -3.796 2.312 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.520 -1.077 1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.664 -1.796 3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.434 -0.210 3.233 1.00 0.00 H new ATOM 688 N PHE A 50 1.657 -1.833 0.388 1.00 0.00 N ATOM 689 CA PHE A 50 2.929 -2.270 -0.176 1.00 0.00 C ATOM 690 C PHE A 50 3.947 -1.134 -0.169 1.00 0.00 C ATOM 691 O PHE A 50 3.642 -0.010 -0.568 1.00 0.00 O ATOM 692 CB PHE A 50 2.728 -2.782 -1.604 1.00 0.00 C ATOM 693 CG PHE A 50 1.732 -3.902 -1.705 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.100 -5.203 -1.406 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.427 -3.652 -2.100 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.186 -6.235 -1.499 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.492 -4.680 -2.194 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.112 -5.973 -1.893 1.00 0.00 C ATOM 0 H PHE A 50 1.203 -1.080 -0.129 1.00 0.00 H new ATOM 0 HA PHE A 50 3.313 -3.081 0.443 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.399 -1.956 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.686 -3.122 -1.998 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.113 -5.413 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.125 -2.643 -2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.486 -7.246 -1.264 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.506 -4.472 -2.502 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.828 -6.778 -1.965 1.00 0.00 H new ATOM 708 N CYS A 51 5.158 -1.436 0.288 1.00 0.00 N ATOM 709 CA CYS A 51 6.222 -0.441 0.349 1.00 0.00 C ATOM 710 C CYS A 51 6.714 -0.085 -1.051 1.00 0.00 C ATOM 711 O CYS A 51 6.647 -0.901 -1.970 1.00 0.00 O ATOM 712 CB CYS A 51 7.387 -0.961 1.194 1.00 0.00 C ATOM 713 SG CYS A 51 8.277 -2.365 0.450 1.00 0.00 S ATOM 0 H CYS A 51 5.427 -2.362 0.621 1.00 0.00 H new ATOM 0 HA CYS A 51 5.818 0.459 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.091 -0.146 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.008 -1.262 2.171 1.00 0.00 H new ATOM 0 HG CYS A 51 8.369 -3.329 1.317 1.00 0.00 H new ATOM 718 N ASP A 52 7.209 1.138 -1.204 1.00 0.00 N ATOM 719 CA ASP A 52 7.714 1.603 -2.491 1.00 0.00 C ATOM 720 C ASP A 52 8.514 0.507 -3.188 1.00 0.00 C ATOM 721 O ASP A 52 8.458 0.365 -4.410 1.00 0.00 O ATOM 722 CB ASP A 52 8.585 2.846 -2.302 1.00 0.00 C ATOM 723 CG ASP A 52 9.613 3.006 -3.405 1.00 0.00 C ATOM 724 OD1 ASP A 52 10.713 2.428 -3.280 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.317 3.709 -4.394 1.00 0.00 O ATOM 0 H ASP A 52 7.271 1.825 -0.453 1.00 0.00 H new ATOM 0 HA ASP A 52 6.860 1.859 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.949 3.731 -2.271 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.095 2.786 -1.340 1.00 0.00 H new ATOM 730 N SER A 53 9.260 -0.264 -2.404 1.00 0.00 N ATOM 731 CA SER A 53 10.076 -1.344 -2.947 1.00 0.00 C ATOM 732 C SER A 53 9.200 -2.420 -3.581 1.00 0.00 C ATOM 733 O SER A 53 9.502 -2.924 -4.663 1.00 0.00 O ATOM 734 CB SER A 53 10.943 -1.959 -1.846 1.00 0.00 C ATOM 735 OG SER A 53 12.198 -1.307 -1.761 1.00 0.00 O ATOM 0 H SER A 53 9.316 -0.161 -1.391 1.00 0.00 H new ATOM 0 HA SER A 53 10.723 -0.926 -3.718 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.426 -1.886 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.094 -3.020 -2.047 1.00 0.00 H new ATOM 0 HG SER A 53 12.732 -1.717 -1.049 1.00 0.00 H new ATOM 741 N CYS A 54 8.114 -2.768 -2.900 1.00 0.00 N ATOM 742 CA CYS A 54 7.193 -3.784 -3.394 1.00 0.00 C ATOM 743 C CYS A 54 5.993 -3.142 -4.083 1.00 0.00 C ATOM 744 O CYS A 54 4.921 -3.740 -4.170 1.00 0.00 O ATOM 745 CB CYS A 54 6.719 -4.675 -2.244 1.00 0.00 C ATOM 746 SG CYS A 54 8.065 -5.525 -1.358 1.00 0.00 S ATOM 0 H CYS A 54 7.850 -2.361 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 54 7.724 -4.396 -4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.159 -4.066 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.029 -5.422 -2.638 1.00 0.00 H new ATOM 0 HG CYS A 54 8.059 -6.787 -1.668 1.00 0.00 H new ATOM 751 N SER A 55 6.181 -1.919 -4.570 1.00 0.00 N ATOM 752 CA SER A 55 5.113 -1.193 -5.248 1.00 0.00 C ATOM 753 C SER A 55 4.834 -1.796 -6.621 1.00 0.00 C ATOM 754 O SER A 55 3.685 -1.870 -7.056 1.00 0.00 O ATOM 755 CB SER A 55 5.484 0.284 -5.392 1.00 0.00 C ATOM 756 OG SER A 55 6.560 0.454 -6.298 1.00 0.00 O ATOM 0 H SER A 55 7.063 -1.410 -4.508 1.00 0.00 H new ATOM 0 HA SER A 55 4.209 -1.276 -4.644 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.618 0.847 -5.741 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.757 0.690 -4.418 1.00 0.00 H new ATOM 0 HG SER A 55 7.406 0.265 -5.841 1.00 0.00 H new ATOM 762 N ASP A 56 5.893 -2.224 -7.299 1.00 0.00 N ATOM 763 CA ASP A 56 5.764 -2.822 -8.623 1.00 0.00 C ATOM 764 C ASP A 56 5.608 -4.336 -8.523 1.00 0.00 C ATOM 765 O ASP A 56 5.771 -5.053 -9.511 1.00 0.00 O ATOM 766 CB ASP A 56 6.981 -2.477 -9.482 1.00 0.00 C ATOM 767 CG ASP A 56 8.279 -2.966 -8.871 1.00 0.00 C ATOM 768 OD1 ASP A 56 8.244 -3.970 -8.127 1.00 0.00 O ATOM 769 OD2 ASP A 56 9.330 -2.347 -9.136 1.00 0.00 O ATOM 0 H ASP A 56 6.851 -2.168 -6.953 1.00 0.00 H new ATOM 0 HA ASP A 56 4.870 -2.414 -9.094 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.860 -2.918 -10.472 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.031 -1.397 -9.618 1.00 0.00 H new ATOM 774 N CYS A 57 5.294 -4.815 -7.325 1.00 0.00 N ATOM 775 CA CYS A 57 5.118 -6.245 -7.096 1.00 0.00 C ATOM 776 C CYS A 57 3.664 -6.655 -7.307 1.00 0.00 C ATOM 777 O CYS A 57 2.752 -5.836 -7.183 1.00 0.00 O ATOM 778 CB CYS A 57 5.563 -6.614 -5.680 1.00 0.00 C ATOM 779 SG CYS A 57 7.357 -6.682 -5.465 1.00 0.00 S ATOM 0 H CYS A 57 5.156 -4.235 -6.497 1.00 0.00 H new ATOM 0 HA CYS A 57 5.736 -6.782 -7.816 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.151 -5.887 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.139 -7.584 -5.418 1.00 0.00 H new ATOM 0 HG CYS A 57 7.635 -7.000 -4.235 1.00 0.00 H new ATOM 785 N LEU A 58 3.455 -7.927 -7.630 1.00 0.00 N ATOM 786 CA LEU A 58 2.111 -8.446 -7.861 1.00 0.00 C ATOM 787 C LEU A 58 1.755 -9.513 -6.831 1.00 0.00 C ATOM 788 O LEU A 58 2.366 -10.581 -6.791 1.00 0.00 O ATOM 789 CB LEU A 58 2.004 -9.027 -9.272 1.00 0.00 C ATOM 790 CG LEU A 58 0.624 -8.949 -9.927 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.209 -7.500 -10.126 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.620 -9.695 -11.253 1.00 0.00 C ATOM 0 H LEU A 58 4.198 -8.617 -7.738 1.00 0.00 H new ATOM 0 HA LEU A 58 1.406 -7.621 -7.760 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.718 -8.508 -9.912 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.309 -10.073 -9.237 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.099 -9.424 -9.264 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.775 -7.464 -10.593 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.171 -6.997 -9.160 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.934 -6.999 -10.768 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.370 -9.629 -11.705 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.355 -9.250 -11.923 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.872 -10.742 -11.082 1.00 0.00 H new ATOM 804 N HIS A 59 0.760 -9.217 -6.000 1.00 0.00 N ATOM 805 CA HIS A 59 0.320 -10.152 -4.971 1.00 0.00 C ATOM 806 C HIS A 59 -1.177 -10.422 -5.086 1.00 0.00 C ATOM 807 O HIS A 59 -1.977 -9.493 -5.191 1.00 0.00 O ATOM 808 CB HIS A 59 0.646 -9.604 -3.581 1.00 0.00 C ATOM 809 CG HIS A 59 0.747 -10.664 -2.528 1.00 0.00 C ATOM 810 ND1 HIS A 59 -0.171 -11.129 -1.649 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 1.902 -11.378 -2.286 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.439 -12.106 -0.901 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 1.689 -12.237 -1.306 1.00 0.00 N flip ATOM 0 H HIS A 59 0.244 -8.337 -6.019 1.00 0.00 H new ATOM 0 HA HIS A 59 0.853 -11.092 -5.117 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.588 -9.058 -3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -0.124 -8.888 -3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.835 -11.254 -2.815 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -0.028 -12.675 -0.110 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.374 -12.891 -0.926 1.00 0.00 H new ATOM 821 N GLU A 60 -1.547 -11.699 -5.066 1.00 0.00 N ATOM 822 CA GLU A 60 -2.948 -12.089 -5.170 1.00 0.00 C ATOM 823 C GLU A 60 -3.352 -12.983 -4.002 1.00 0.00 C ATOM 824 O GLU A 60 -2.745 -14.029 -3.766 1.00 0.00 O ATOM 825 CB GLU A 60 -3.201 -12.815 -6.493 1.00 0.00 C ATOM 826 CG GLU A 60 -3.109 -11.911 -7.711 1.00 0.00 C ATOM 827 CD GLU A 60 -3.953 -12.405 -8.870 1.00 0.00 C ATOM 828 OE1 GLU A 60 -5.163 -12.099 -8.896 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.403 -13.099 -9.750 1.00 0.00 O ATOM 0 H GLU A 60 -0.897 -12.480 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.554 -11.184 -5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.479 -13.625 -6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.190 -13.271 -6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.428 -10.905 -7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -2.069 -11.840 -8.028 1.00 0.00 H new ATOM 836 N THR A 61 -4.380 -12.564 -3.271 1.00 0.00 N ATOM 837 CA THR A 61 -4.865 -13.324 -2.126 1.00 0.00 C ATOM 838 C THR A 61 -6.362 -13.590 -2.236 1.00 0.00 C ATOM 839 O THR A 61 -6.986 -13.272 -3.249 1.00 0.00 O ATOM 840 CB THR A 61 -4.581 -12.589 -0.803 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.650 -11.683 -0.507 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.268 -11.824 -0.879 1.00 0.00 C ATOM 0 H THR A 61 -4.893 -11.701 -3.452 1.00 0.00 H new ATOM 0 HA THR A 61 -4.330 -14.273 -2.128 1.00 0.00 H new ATOM 0 HB THR A 61 -4.504 -13.332 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.463 -11.221 0.337 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.089 -11.313 0.067 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.452 -12.520 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.320 -11.090 -1.683 1.00 0.00 H new ATOM 850 N ASP A 62 -6.933 -14.173 -1.188 1.00 0.00 N ATOM 851 CA ASP A 62 -8.358 -14.480 -1.167 1.00 0.00 C ATOM 852 C ASP A 62 -9.169 -13.338 -1.771 1.00 0.00 C ATOM 853 O ASP A 62 -10.068 -13.562 -2.581 1.00 0.00 O ATOM 854 CB ASP A 62 -8.822 -14.750 0.265 1.00 0.00 C ATOM 855 CG ASP A 62 -7.991 -15.816 0.952 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.566 -16.770 0.267 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.765 -15.695 2.174 1.00 0.00 O ATOM 0 H ASP A 62 -6.431 -14.442 -0.342 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.521 -15.375 -1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.770 -13.826 0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.867 -15.060 0.253 1.00 0.00 H new ATOM 862 N ILE A 63 -8.846 -12.113 -1.369 1.00 0.00 N ATOM 863 CA ILE A 63 -9.544 -10.936 -1.871 1.00 0.00 C ATOM 864 C ILE A 63 -8.686 -10.173 -2.874 1.00 0.00 C ATOM 865 O ILE A 63 -9.097 -9.945 -4.012 1.00 0.00 O ATOM 866 CB ILE A 63 -9.941 -9.986 -0.725 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.723 -10.746 0.349 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.761 -8.823 -1.262 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.123 -9.886 1.527 1.00 0.00 C ATOM 0 H ILE A 63 -8.106 -11.910 -0.697 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.447 -11.293 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.033 -9.587 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.620 -11.173 -0.100 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.118 -11.579 0.707 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -11.034 -8.160 -0.441 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.172 -8.270 -1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.665 -9.204 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.673 -10.490 2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.229 -9.480 2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.755 -9.067 1.182 1.00 0.00 H new ATOM 881 N HIS A 64 -7.490 -9.782 -2.445 1.00 0.00 N ATOM 882 CA HIS A 64 -6.571 -9.047 -3.306 1.00 0.00 C ATOM 883 C HIS A 64 -6.247 -9.847 -4.564 1.00 0.00 C ATOM 884 O HIS A 64 -6.165 -11.075 -4.527 1.00 0.00 O ATOM 885 CB HIS A 64 -5.283 -8.718 -2.551 1.00 0.00 C ATOM 886 CG HIS A 64 -4.355 -7.821 -3.311 1.00 0.00 C ATOM 887 ND1 HIS A 64 -3.019 -7.895 -3.512 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.779 -6.687 -3.973 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.663 -6.816 -4.284 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.743 -6.104 -4.549 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.135 -9.962 -1.506 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.056 -8.117 -3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.538 -8.244 -1.603 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.764 -9.646 -2.313 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.393 -8.617 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.798 -6.332 -4.014 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.662 -6.587 -4.620 1.00 0.00 H new ATOM 898 N LYS A 65 -6.065 -9.144 -5.676 1.00 0.00 N ATOM 899 CA LYS A 65 -5.749 -9.788 -6.946 1.00 0.00 C ATOM 900 C LYS A 65 -4.725 -8.974 -7.729 1.00 0.00 C ATOM 901 O LYS A 65 -4.228 -7.957 -7.247 1.00 0.00 O ATOM 902 CB LYS A 65 -7.020 -9.967 -7.780 1.00 0.00 C ATOM 903 CG LYS A 65 -8.096 -10.780 -7.082 1.00 0.00 C ATOM 904 CD LYS A 65 -7.673 -12.229 -6.903 1.00 0.00 C ATOM 905 CE LYS A 65 -8.781 -13.060 -6.275 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.668 -13.670 -7.305 1.00 0.00 N ATOM 0 H LYS A 65 -6.131 -8.127 -5.724 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.321 -10.767 -6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.422 -8.985 -8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.762 -10.453 -8.721 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.311 -10.340 -6.108 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.018 -10.738 -7.662 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.403 -12.652 -7.870 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.783 -12.274 -6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.342 -13.847 -5.662 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.374 -12.432 -5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.410 -14.228 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.107 -12.918 -7.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.107 -14.290 -7.924 1.00 0.00 H new ATOM 920 N GLU A 66 -4.416 -9.428 -8.940 1.00 0.00 N ATOM 921 CA GLU A 66 -3.450 -8.739 -9.789 1.00 0.00 C ATOM 922 C GLU A 66 -4.091 -7.538 -10.478 1.00 0.00 C ATOM 923 O GLU A 66 -3.451 -6.503 -10.667 1.00 0.00 O ATOM 924 CB GLU A 66 -2.884 -9.699 -10.838 1.00 0.00 C ATOM 925 CG GLU A 66 -3.947 -10.332 -11.721 1.00 0.00 C ATOM 926 CD GLU A 66 -3.357 -11.061 -12.912 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.326 -11.744 -12.740 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.927 -10.948 -14.018 1.00 0.00 O ATOM 0 H GLU A 66 -4.820 -10.268 -9.355 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.637 -8.383 -9.156 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.175 -9.160 -11.467 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.326 -10.488 -10.333 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.538 -11.031 -11.128 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.628 -9.558 -12.074 1.00 0.00 H new ATOM 935 N ASP A 67 -5.358 -7.683 -10.851 1.00 0.00 N ATOM 936 CA ASP A 67 -6.087 -6.610 -11.518 1.00 0.00 C ATOM 937 C ASP A 67 -6.233 -5.401 -10.600 1.00 0.00 C ATOM 938 O ASP A 67 -6.221 -4.257 -11.056 1.00 0.00 O ATOM 939 CB ASP A 67 -7.466 -7.100 -11.961 1.00 0.00 C ATOM 940 CG ASP A 67 -7.423 -7.827 -13.291 1.00 0.00 C ATOM 941 OD1 ASP A 67 -6.998 -7.210 -14.290 1.00 0.00 O ATOM 942 OD2 ASP A 67 -7.813 -9.012 -13.332 1.00 0.00 O ATOM 0 H ASP A 67 -5.902 -8.533 -10.703 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.518 -6.309 -12.398 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.874 -7.765 -11.200 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.143 -6.249 -12.037 1.00 0.00 H new ATOM 947 N HIS A 68 -6.372 -5.661 -9.304 1.00 0.00 N ATOM 948 CA HIS A 68 -6.522 -4.593 -8.322 1.00 0.00 C ATOM 949 C HIS A 68 -5.498 -3.488 -8.560 1.00 0.00 C ATOM 950 O HIS A 68 -4.459 -3.716 -9.179 1.00 0.00 O ATOM 951 CB HIS A 68 -6.369 -5.149 -6.906 1.00 0.00 C ATOM 952 CG HIS A 68 -7.531 -5.983 -6.461 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.995 -5.995 -5.162 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.325 -6.835 -7.151 1.00 0.00 C ATOM 955 CE1 HIS A 68 -9.023 -6.820 -5.072 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.244 -7.342 -6.265 1.00 0.00 N ATOM 0 H HIS A 68 -6.384 -6.602 -8.909 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.520 -4.169 -8.433 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.461 -5.750 -6.857 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.240 -4.319 -6.211 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.250 -7.072 -8.202 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.587 -7.032 -4.175 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.978 -8.013 -6.492 1.00 0.00 H new ATOM 964 N GLN A 69 -5.800 -2.291 -8.067 1.00 0.00 N ATOM 965 CA GLN A 69 -4.906 -1.151 -8.228 1.00 0.00 C ATOM 966 C GLN A 69 -4.276 -0.760 -6.895 1.00 0.00 C ATOM 967 O GLN A 69 -4.721 -1.198 -5.834 1.00 0.00 O ATOM 968 CB GLN A 69 -5.664 0.040 -8.817 1.00 0.00 C ATOM 969 CG GLN A 69 -5.741 0.023 -10.335 1.00 0.00 C ATOM 970 CD GLN A 69 -4.578 0.745 -10.986 1.00 0.00 C ATOM 971 OE1 GLN A 69 -4.616 1.960 -11.180 1.00 0.00 O ATOM 972 NE2 GLN A 69 -3.535 -0.002 -11.329 1.00 0.00 N ATOM 0 H GLN A 69 -6.657 -2.086 -7.553 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.110 -1.440 -8.914 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.675 0.053 -8.411 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.180 0.962 -8.497 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -5.763 -1.010 -10.682 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.675 0.486 -10.653 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.546 -1.006 -11.150 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.723 0.428 -11.772 1.00 0.00 H new ATOM 981 N LEU A 70 -3.238 0.067 -6.957 1.00 0.00 N ATOM 982 CA LEU A 70 -2.546 0.518 -5.754 1.00 0.00 C ATOM 983 C LEU A 70 -2.486 2.041 -5.699 1.00 0.00 C ATOM 984 O LEU A 70 -2.363 2.704 -6.728 1.00 0.00 O ATOM 985 CB LEU A 70 -1.131 -0.062 -5.709 1.00 0.00 C ATOM 986 CG LEU A 70 -1.026 -1.585 -5.794 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.429 -2.015 -5.884 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.704 -2.234 -4.596 1.00 0.00 C ATOM 0 H LEU A 70 -2.857 0.439 -7.827 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.105 0.164 -4.888 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.558 0.368 -6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.656 0.264 -4.784 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.537 -1.916 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.484 -3.102 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.883 -1.579 -6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.965 -1.673 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.620 -3.318 -4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.222 -1.897 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.757 -1.953 -4.577 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.573 2.588 -4.490 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.527 4.033 -4.302 1.00 0.00 C ATOM 1002 C GLU A 71 -1.245 4.448 -3.586 1.00 0.00 C ATOM 1003 O GLU A 71 -1.000 4.084 -2.436 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.745 4.504 -3.504 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.759 6.001 -3.242 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.157 6.540 -3.011 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -6.009 5.782 -2.502 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.400 7.720 -3.339 1.00 0.00 O ATOM 0 H GLU A 71 -2.676 2.053 -3.628 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.542 4.503 -5.286 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.651 4.230 -4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.770 3.976 -2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.141 6.219 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.310 6.519 -4.090 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.405 5.228 -4.283 1.00 0.00 N ATOM 1016 CA PRO A 72 0.867 5.710 -3.735 1.00 0.00 C ATOM 1017 C PRO A 72 0.668 6.742 -2.630 1.00 0.00 C ATOM 1018 O PRO A 72 0.387 7.910 -2.903 1.00 0.00 O ATOM 1019 CB PRO A 72 1.556 6.347 -4.944 1.00 0.00 C ATOM 1020 CG PRO A 72 0.442 6.735 -5.854 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.632 5.700 -5.659 1.00 0.00 C ATOM 0 HA PRO A 72 1.442 4.907 -3.274 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.148 7.214 -4.651 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.236 5.645 -5.427 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.072 7.732 -5.614 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.776 6.760 -6.891 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.628 6.127 -5.778 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.544 4.889 -6.382 1.00 0.00 H new ATOM 1029 N ILE A 73 0.815 6.305 -1.384 1.00 0.00 N ATOM 1030 CA ILE A 73 0.653 7.192 -0.239 1.00 0.00 C ATOM 1031 C ILE A 73 1.998 7.742 0.225 1.00 0.00 C ATOM 1032 O ILE A 73 2.737 7.074 0.948 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.029 6.472 0.939 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.383 5.908 0.505 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.197 7.423 2.115 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.029 5.020 1.545 1.00 0.00 C ATOM 0 H ILE A 73 1.046 5.342 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 73 0.019 8.017 -0.566 1.00 0.00 H new ATOM 0 HB ILE A 73 0.604 5.643 1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.056 6.735 0.277 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.252 5.340 -0.416 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.680 6.900 2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.781 7.781 2.436 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.812 8.270 1.813 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.985 4.656 1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.376 4.173 1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.192 5.590 2.460 1.00 0.00 H new ATOM 1048 N TYR A 74 2.308 8.964 -0.195 1.00 0.00 N ATOM 1049 CA TYR A 74 3.564 9.604 0.178 1.00 0.00 C ATOM 1050 C TYR A 74 3.605 9.895 1.675 1.00 0.00 C ATOM 1051 O TYR A 74 4.570 9.556 2.358 1.00 0.00 O ATOM 1052 CB TYR A 74 3.753 10.900 -0.611 1.00 0.00 C ATOM 1053 CG TYR A 74 4.116 10.679 -2.062 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.375 9.815 -2.860 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.199 11.334 -2.636 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.703 9.609 -4.186 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.533 11.135 -3.962 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.782 10.272 -4.732 1.00 0.00 C ATOM 1059 OH TYR A 74 5.112 10.070 -6.053 1.00 0.00 O ATOM 0 H TYR A 74 1.707 9.531 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 74 4.377 8.918 -0.062 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.834 11.484 -0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.534 11.494 -0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.528 9.296 -2.436 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.790 12.010 -2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.118 8.933 -4.792 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.377 11.652 -4.393 1.00 0.00 H new ATOM 0 HH TYR A 74 5.896 10.612 -6.281 1.00 0.00 H new ATOM 1069 N ARG A 75 2.548 10.526 2.177 1.00 0.00 N ATOM 1070 CA ARG A 75 2.461 10.864 3.592 1.00 0.00 C ATOM 1071 C ARG A 75 1.271 10.168 4.246 1.00 0.00 C ATOM 1072 O ARG A 75 0.433 9.579 3.564 1.00 0.00 O ATOM 1073 CB ARG A 75 2.341 12.379 3.770 1.00 0.00 C ATOM 1074 CG ARG A 75 3.672 13.109 3.688 1.00 0.00 C ATOM 1075 CD ARG A 75 4.325 13.231 5.056 1.00 0.00 C ATOM 1076 NE ARG A 75 5.403 14.217 5.061 1.00 0.00 N ATOM 1077 CZ ARG A 75 5.825 14.838 6.157 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.264 14.575 7.330 1.00 0.00 N ATOM 1079 NH2 ARG A 75 6.811 15.722 6.082 1.00 0.00 N ATOM 0 H ARG A 75 1.740 10.813 1.624 1.00 0.00 H new ATOM 0 HA ARG A 75 3.373 10.519 4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.672 12.774 3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.881 12.588 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.340 12.576 3.011 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.518 14.103 3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.573 13.512 5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.720 12.261 5.357 1.00 0.00 H new ATOM 0 HE ARG A 75 5.856 14.441 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 75 4.507 13.895 7.392 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.590 15.053 8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 75 7.246 15.926 5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 75 7.134 16.198 6.924 1.00 0.00 H new