USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 273 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 29 CYS SG : rot 90:sc= 1.37 USER MOD Set 1.2: A 32 CYS SG : rot -50:sc= 0.424 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.64! C(o=-3.7!,f=-6.3!) USER MOD Set 1.4: A 54 CYS SG : rot 175:sc= -1.81 USER MOD Set 2.1: A 18 CYS SG : rot 10:sc= -0.531 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.514 K(o=-1.3,f=-0.76) USER MOD Set 2.3: A 21 CYS SG : rot 129:sc= 0.997 USER MOD Set 2.4: A 38 CYS SG : rot -52:sc= 0.874 USER MOD Set 2.5: A 42 CYS SG : rot -151:sc= -2.15! USER MOD Set 3.1: A 24 LYS NZ :NH3+ -128:sc= 0.906 (180deg=0) USER MOD Set 3.2: A 26 SER OG : rot -150:sc= -0.864 USER MOD Single : A 28 THR OG1 : rot -33:sc= 0.232 USER MOD Single : A 30 SER OG : rot -43:sc= 0.678 USER MOD Single : A 33 ASN : amide:sc= -1.06! C(o=-1.1!,f=-1.1!) USER MOD Single : A 34 THR OG1 : rot 54:sc= 0.00689 USER MOD Single : A 37 TYR OH : rot 14:sc= 1.02 USER MOD Single : A 40 SER OG : rot 180:sc=0.000326 USER MOD Single : A 43 GLN : amide:sc=-0.00969 X(o=-0.0097,f=-0.5) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -1.48 K(o=-1.5,f=-3.8) USER MOD Single : A 52 HIS : no HD1:sc= -4.22! C(o=-4.2!,f=-4.3!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.440 5.249 6.965 1.00 0.00 N ATOM 209 CA CYS A 18 5.270 3.802 6.918 1.00 0.00 C ATOM 210 C CYS A 18 4.303 3.333 8.001 1.00 0.00 C ATOM 211 O CYS A 18 4.522 3.571 9.188 1.00 0.00 O ATOM 212 CB CYS A 18 6.620 3.103 7.086 1.00 0.00 C ATOM 213 SG CYS A 18 6.506 1.290 7.227 1.00 0.00 S ATOM 0 HA CYS A 18 4.853 3.541 5.945 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.254 3.351 6.235 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.112 3.496 7.976 1.00 0.00 H new ATOM 0 HG CYS A 18 5.295 0.908 6.947 1.00 0.00 H new ATOM 218 N TRP A 19 3.234 2.665 7.582 1.00 0.00 N ATOM 219 CA TRP A 19 2.233 2.161 8.516 1.00 0.00 C ATOM 220 C TRP A 19 2.864 1.217 9.534 1.00 0.00 C ATOM 221 O TRP A 19 2.622 1.333 10.734 1.00 0.00 O ATOM 222 CB TRP A 19 1.116 1.441 7.759 1.00 0.00 C ATOM 223 CG TRP A 19 0.226 2.370 6.989 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.535 3.627 6.553 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.118 2.115 6.566 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.536 4.169 5.884 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.562 3.261 5.878 1.00 0.00 C ATOM 228 CE3 TRP A 19 -1.988 1.030 6.700 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.838 3.351 5.328 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.254 1.121 6.154 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.669 2.273 5.474 1.00 0.00 C ATOM 0 H TRP A 19 3.038 2.460 6.602 1.00 0.00 H new ATOM 0 HA TRP A 19 1.811 3.012 9.051 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.559 0.720 7.071 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.512 0.875 8.468 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.482 4.122 6.711 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.563 5.097 5.461 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.677 0.137 7.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.160 4.239 4.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.936 0.289 6.253 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.664 2.312 5.057 1.00 0.00 H new ATOM 242 N ASN A 20 3.676 0.285 9.046 1.00 0.00 N ATOM 243 CA ASN A 20 4.341 -0.680 9.914 1.00 0.00 C ATOM 244 C ASN A 20 5.208 0.029 10.950 1.00 0.00 C ATOM 245 O ASN A 20 4.844 0.120 12.123 1.00 0.00 O ATOM 246 CB ASN A 20 5.199 -1.637 9.085 1.00 0.00 C ATOM 247 CG ASN A 20 5.870 -2.698 9.936 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.205 -3.558 10.514 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.194 -2.641 10.017 1.00 0.00 N ATOM 0 H ASN A 20 3.889 0.178 8.054 1.00 0.00 H new ATOM 0 HA ASN A 20 3.573 -1.251 10.436 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.576 -2.120 8.332 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.960 -1.068 8.551 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.701 -3.328 10.575 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.704 -1.910 9.521 1.00 0.00 H new ATOM 256 N CYS A 21 6.357 0.531 10.509 1.00 0.00 N ATOM 257 CA CYS A 21 7.276 1.233 11.397 1.00 0.00 C ATOM 258 C CYS A 21 6.652 2.524 11.916 1.00 0.00 C ATOM 259 O CYS A 21 6.296 2.626 13.090 1.00 0.00 O ATOM 260 CB CYS A 21 8.585 1.543 10.667 1.00 0.00 C ATOM 261 SG CYS A 21 9.261 0.139 9.724 1.00 0.00 S ATOM 0 H CYS A 21 6.674 0.465 9.542 1.00 0.00 H new ATOM 0 HA CYS A 21 7.486 0.585 12.248 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.420 2.378 9.986 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.327 1.868 11.396 1.00 0.00 H new ATOM 0 HG CYS A 21 9.514 0.516 8.506 1.00 0.00 H new ATOM 266 N GLY A 22 6.522 3.510 11.033 1.00 0.00 N ATOM 267 CA GLY A 22 5.941 4.782 11.420 1.00 0.00 C ATOM 268 C GLY A 22 6.882 5.946 11.184 1.00 0.00 C ATOM 269 O GLY A 22 6.465 7.104 11.203 1.00 0.00 O ATOM 0 H GLY A 22 6.809 3.450 10.056 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.021 4.943 10.858 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.669 4.747 12.475 1.00 0.00 H new ATOM 273 N ARG A 23 8.156 5.638 10.962 1.00 0.00 N ATOM 274 CA ARG A 23 9.160 6.668 10.724 1.00 0.00 C ATOM 275 C ARG A 23 8.953 7.326 9.363 1.00 0.00 C ATOM 276 O ARG A 23 8.472 8.455 9.273 1.00 0.00 O ATOM 277 CB ARG A 23 10.565 6.069 10.804 1.00 0.00 C ATOM 278 CG ARG A 23 11.187 6.156 12.189 1.00 0.00 C ATOM 279 CD ARG A 23 10.546 5.167 13.150 1.00 0.00 C ATOM 280 NE ARG A 23 10.837 3.783 12.786 1.00 0.00 N ATOM 281 CZ ARG A 23 11.957 3.154 13.123 1.00 0.00 C ATOM 282 NH1 ARG A 23 12.887 3.783 13.830 1.00 0.00 N ATOM 283 NH2 ARG A 23 12.149 1.894 12.755 1.00 0.00 N ATOM 0 H ARG A 23 8.517 4.684 10.942 1.00 0.00 H new ATOM 0 HA ARG A 23 9.052 7.430 11.496 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.523 5.023 10.499 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.211 6.583 10.092 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.257 5.959 12.122 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.073 7.168 12.577 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.905 5.359 14.161 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.467 5.320 13.161 1.00 0.00 H new ATOM 0 HE ARG A 23 10.142 3.271 12.243 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.742 4.751 14.116 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.747 3.298 14.088 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.436 1.407 12.212 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.010 1.412 13.015 1.00 0.00 H new ATOM 297 N LYS A 24 9.320 6.611 8.305 1.00 0.00 N ATOM 298 CA LYS A 24 9.174 7.122 6.947 1.00 0.00 C ATOM 299 C LYS A 24 8.736 6.016 5.993 1.00 0.00 C ATOM 300 O LYS A 24 9.010 4.839 6.225 1.00 0.00 O ATOM 301 CB LYS A 24 10.492 7.734 6.466 1.00 0.00 C ATOM 302 CG LYS A 24 10.569 7.903 4.959 1.00 0.00 C ATOM 303 CD LYS A 24 11.066 6.637 4.280 1.00 0.00 C ATOM 304 CE LYS A 24 11.846 6.953 3.013 1.00 0.00 C ATOM 305 NZ LYS A 24 12.634 5.782 2.541 1.00 0.00 N ATOM 0 H LYS A 24 9.721 5.675 8.362 1.00 0.00 H new ATOM 0 HA LYS A 24 8.404 7.894 6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.626 8.707 6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.318 7.103 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.584 8.163 4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.235 8.731 4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.700 6.078 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.218 5.997 4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.155 7.266 2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.517 7.791 3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.623 6.066 2.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.593 5.026 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.236 5.434 1.645 1.00 0.00 H new ATOM 319 N ALA A 25 8.057 6.402 4.917 1.00 0.00 N ATOM 320 CA ALA A 25 7.586 5.443 3.926 1.00 0.00 C ATOM 321 C ALA A 25 8.018 5.848 2.521 1.00 0.00 C ATOM 322 O ALA A 25 8.001 7.029 2.172 1.00 0.00 O ATOM 323 CB ALA A 25 6.071 5.312 3.998 1.00 0.00 C ATOM 0 H ALA A 25 7.821 7.373 4.710 1.00 0.00 H new ATOM 0 HA ALA A 25 8.035 4.475 4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.732 4.593 3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.782 4.968 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.612 6.281 3.802 1.00 0.00 H new ATOM 329 N SER A 26 8.406 4.862 1.719 1.00 0.00 N ATOM 330 CA SER A 26 8.847 5.117 0.353 1.00 0.00 C ATOM 331 C SER A 26 8.006 4.327 -0.646 1.00 0.00 C ATOM 332 O SER A 26 7.788 4.767 -1.774 1.00 0.00 O ATOM 333 CB SER A 26 10.324 4.751 0.195 1.00 0.00 C ATOM 334 OG SER A 26 11.157 5.865 0.467 1.00 0.00 O ATOM 0 H SER A 26 8.424 3.879 1.992 1.00 0.00 H new ATOM 0 HA SER A 26 8.719 6.180 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.573 3.933 0.871 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.507 4.395 -0.819 1.00 0.00 H new ATOM 0 HG SER A 26 11.979 5.796 -0.062 1.00 0.00 H new ATOM 340 N GLU A 27 7.538 3.158 -0.221 1.00 0.00 N ATOM 341 CA GLU A 27 6.722 2.306 -1.078 1.00 0.00 C ATOM 342 C GLU A 27 5.250 2.391 -0.687 1.00 0.00 C ATOM 343 O GLU A 27 4.869 3.182 0.177 1.00 0.00 O ATOM 344 CB GLU A 27 7.200 0.854 -0.996 1.00 0.00 C ATOM 345 CG GLU A 27 8.390 0.553 -1.891 1.00 0.00 C ATOM 346 CD GLU A 27 8.119 0.873 -3.348 1.00 0.00 C ATOM 347 OE1 GLU A 27 7.161 0.302 -3.912 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.864 1.692 -3.925 1.00 0.00 O ATOM 0 H GLU A 27 7.710 2.779 0.710 1.00 0.00 H new ATOM 0 HA GLU A 27 6.828 2.659 -2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.466 0.626 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.376 0.193 -1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.251 1.128 -1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.653 -0.501 -1.797 1.00 0.00 H new ATOM 355 N THR A 28 4.424 1.571 -1.331 1.00 0.00 N ATOM 356 CA THR A 28 2.993 1.555 -1.053 1.00 0.00 C ATOM 357 C THR A 28 2.367 0.229 -1.471 1.00 0.00 C ATOM 358 O THR A 28 2.823 -0.413 -2.418 1.00 0.00 O ATOM 359 CB THR A 28 2.267 2.704 -1.777 1.00 0.00 C ATOM 360 OG1 THR A 28 3.012 3.919 -1.639 1.00 0.00 O ATOM 361 CG2 THR A 28 0.865 2.895 -1.218 1.00 0.00 C ATOM 0 H THR A 28 4.722 0.910 -2.048 1.00 0.00 H new ATOM 0 HA THR A 28 2.878 1.685 0.023 1.00 0.00 H new ATOM 0 HB THR A 28 2.188 2.446 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.458 3.932 -0.767 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.371 3.712 -1.745 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.292 1.978 -1.352 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.926 3.132 -0.156 1.00 0.00 H new ATOM 369 N CYS A 29 1.321 -0.176 -0.760 1.00 0.00 N ATOM 370 CA CYS A 29 0.631 -1.426 -1.057 1.00 0.00 C ATOM 371 C CYS A 29 0.251 -1.500 -2.533 1.00 0.00 C ATOM 372 O CYS A 29 -0.453 -0.631 -3.048 1.00 0.00 O ATOM 373 CB CYS A 29 -0.622 -1.560 -0.189 1.00 0.00 C ATOM 374 SG CYS A 29 -1.718 -2.931 -0.674 1.00 0.00 S ATOM 0 H CYS A 29 0.932 0.343 0.027 1.00 0.00 H new ATOM 0 HA CYS A 29 1.310 -2.249 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.319 -1.701 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.183 -0.627 -0.233 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.376 -4.008 -0.031 1.00 0.00 H new ATOM 379 N SER A 30 0.723 -2.543 -3.208 1.00 0.00 N ATOM 380 CA SER A 30 0.437 -2.730 -4.625 1.00 0.00 C ATOM 381 C SER A 30 -0.932 -3.376 -4.823 1.00 0.00 C ATOM 382 O SER A 30 -1.157 -4.092 -5.797 1.00 0.00 O ATOM 383 CB SER A 30 1.519 -3.593 -5.277 1.00 0.00 C ATOM 384 OG SER A 30 1.352 -3.645 -6.683 1.00 0.00 O ATOM 0 H SER A 30 1.306 -3.272 -2.796 1.00 0.00 H new ATOM 0 HA SER A 30 0.429 -1.749 -5.100 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.503 -3.189 -5.039 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.481 -4.602 -4.866 1.00 0.00 H new ATOM 0 HG SER A 30 0.404 -3.774 -6.895 1.00 0.00 H new ATOM 390 N GLY A 31 -1.842 -3.116 -3.889 1.00 0.00 N ATOM 391 CA GLY A 31 -3.177 -3.679 -3.978 1.00 0.00 C ATOM 392 C GLY A 31 -4.260 -2.624 -3.867 1.00 0.00 C ATOM 393 O GLY A 31 -5.248 -2.658 -4.600 1.00 0.00 O ATOM 0 H GLY A 31 -1.679 -2.526 -3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.283 -4.206 -4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.310 -4.417 -3.187 1.00 0.00 H new ATOM 397 N CYS A 32 -4.075 -1.684 -2.946 1.00 0.00 N ATOM 398 CA CYS A 32 -5.045 -0.615 -2.739 1.00 0.00 C ATOM 399 C CYS A 32 -4.383 0.754 -2.874 1.00 0.00 C ATOM 400 O CYS A 32 -5.061 1.776 -2.970 1.00 0.00 O ATOM 401 CB CYS A 32 -5.693 -0.745 -1.359 1.00 0.00 C ATOM 402 SG CYS A 32 -4.519 -0.619 0.029 1.00 0.00 S ATOM 0 H CYS A 32 -3.262 -1.641 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.815 -0.705 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.451 0.031 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.207 -1.704 -1.300 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.516 -1.420 -0.177 1.00 0.00 H new ATOM 407 N ASN A 33 -3.054 0.764 -2.882 1.00 0.00 N ATOM 408 CA ASN A 33 -2.300 2.006 -3.006 1.00 0.00 C ATOM 409 C ASN A 33 -2.682 2.987 -1.901 1.00 0.00 C ATOM 410 O ASN A 33 -2.700 4.200 -2.111 1.00 0.00 O ATOM 411 CB ASN A 33 -2.546 2.642 -4.375 1.00 0.00 C ATOM 412 CG ASN A 33 -1.804 3.954 -4.545 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.614 4.050 -4.246 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.507 4.973 -5.027 1.00 0.00 N ATOM 0 H ASN A 33 -2.477 -0.074 -2.804 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.240 1.770 -2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.235 1.948 -5.156 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.615 2.812 -4.507 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.062 5.881 -5.163 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.492 4.848 -5.261 1.00 0.00 H new ATOM 421 N THR A 34 -2.987 2.453 -0.722 1.00 0.00 N ATOM 422 CA THR A 34 -3.369 3.279 0.415 1.00 0.00 C ATOM 423 C THR A 34 -2.373 3.135 1.559 1.00 0.00 C ATOM 424 O THR A 34 -1.996 4.119 2.195 1.00 0.00 O ATOM 425 CB THR A 34 -4.776 2.916 0.926 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.758 3.249 -0.062 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.087 3.648 2.223 1.00 0.00 C ATOM 0 H THR A 34 -2.977 1.451 -0.531 1.00 0.00 H new ATOM 0 HA THR A 34 -3.372 4.312 0.067 1.00 0.00 H new ATOM 0 HB THR A 34 -4.802 1.843 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.525 2.821 -0.912 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.086 3.376 2.564 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.356 3.370 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.043 4.724 2.053 1.00 0.00 H new ATOM 435 N ALA A 35 -1.948 1.902 1.816 1.00 0.00 N ATOM 436 CA ALA A 35 -0.992 1.630 2.882 1.00 0.00 C ATOM 437 C ALA A 35 0.432 1.948 2.438 1.00 0.00 C ATOM 438 O ALA A 35 0.874 1.507 1.377 1.00 0.00 O ATOM 439 CB ALA A 35 -1.096 0.179 3.326 1.00 0.00 C ATOM 0 H ALA A 35 -2.251 1.076 1.300 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.234 2.276 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.376 -0.010 4.123 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.103 -0.018 3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.883 -0.476 2.481 1.00 0.00 H new ATOM 445 N ARG A 36 1.144 2.717 3.255 1.00 0.00 N ATOM 446 CA ARG A 36 2.517 3.096 2.945 1.00 0.00 C ATOM 447 C ARG A 36 3.508 2.188 3.667 1.00 0.00 C ATOM 448 O ARG A 36 3.180 1.580 4.686 1.00 0.00 O ATOM 449 CB ARG A 36 2.767 4.554 3.335 1.00 0.00 C ATOM 450 CG ARG A 36 1.743 5.522 2.765 1.00 0.00 C ATOM 451 CD ARG A 36 2.152 6.019 1.388 1.00 0.00 C ATOM 452 NE ARG A 36 1.545 7.308 1.068 1.00 0.00 N ATOM 453 CZ ARG A 36 1.728 7.941 -0.085 1.00 0.00 C ATOM 454 NH1 ARG A 36 2.497 7.406 -1.024 1.00 0.00 N ATOM 455 NH2 ARG A 36 1.141 9.111 -0.302 1.00 0.00 N ATOM 0 H ARG A 36 0.793 3.090 4.137 1.00 0.00 H new ATOM 0 HA ARG A 36 2.664 2.984 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.766 4.636 4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.760 4.847 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.772 5.031 2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.628 6.370 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.237 6.108 1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.861 5.285 0.637 1.00 0.00 H new ATOM 0 HE ARG A 36 0.947 7.746 1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.949 6.506 -0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.636 7.894 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.548 9.525 0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.283 9.596 -1.188 1.00 0.00 H new ATOM 469 N TYR A 37 4.721 2.101 3.132 1.00 0.00 N ATOM 470 CA TYR A 37 5.759 1.265 3.723 1.00 0.00 C ATOM 471 C TYR A 37 7.146 1.827 3.426 1.00 0.00 C ATOM 472 O TYR A 37 7.363 2.464 2.395 1.00 0.00 O ATOM 473 CB TYR A 37 5.652 -0.166 3.194 1.00 0.00 C ATOM 474 CG TYR A 37 4.465 -0.927 3.741 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.264 -1.048 5.110 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.545 -1.524 2.888 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.181 -1.743 5.614 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.459 -2.219 3.383 1.00 0.00 C ATOM 479 CZ TYR A 37 2.281 -2.326 4.747 1.00 0.00 C ATOM 480 OH TYR A 37 1.201 -3.019 5.244 1.00 0.00 O ATOM 0 H TYR A 37 5.009 2.599 2.290 1.00 0.00 H new ATOM 0 HA TYR A 37 5.614 1.258 4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.585 -0.138 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.565 -0.706 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.966 -0.591 5.792 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.681 -1.443 1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.040 -1.829 6.681 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.753 -2.676 2.706 1.00 0.00 H new ATOM 0 HH TYR A 37 1.094 -2.819 6.197 1.00 0.00 H new ATOM 490 N CYS A 38 8.082 1.585 4.337 1.00 0.00 N ATOM 491 CA CYS A 38 9.449 2.066 4.175 1.00 0.00 C ATOM 492 C CYS A 38 10.196 1.239 3.133 1.00 0.00 C ATOM 493 O CYS A 38 11.384 1.450 2.893 1.00 0.00 O ATOM 494 CB CYS A 38 10.192 2.013 5.512 1.00 0.00 C ATOM 495 SG CYS A 38 10.221 0.362 6.281 1.00 0.00 S ATOM 0 H CYS A 38 7.919 1.059 5.195 1.00 0.00 H new ATOM 0 HA CYS A 38 9.406 3.099 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.218 2.349 5.359 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.726 2.716 6.203 1.00 0.00 H new ATOM 0 HG CYS A 38 9.009 -0.102 6.358 1.00 0.00 H new ATOM 500 N GLY A 39 9.490 0.297 2.515 1.00 0.00 N ATOM 501 CA GLY A 39 10.102 -0.546 1.505 1.00 0.00 C ATOM 502 C GLY A 39 9.336 -1.836 1.285 1.00 0.00 C ATOM 503 O GLY A 39 8.754 -2.387 2.220 1.00 0.00 O ATOM 0 H GLY A 39 8.505 0.103 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.161 0.003 0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.124 -0.780 1.802 1.00 0.00 H new ATOM 507 N SER A 40 9.334 -2.317 0.046 1.00 0.00 N ATOM 508 CA SER A 40 8.629 -3.547 -0.295 1.00 0.00 C ATOM 509 C SER A 40 8.776 -4.584 0.816 1.00 0.00 C ATOM 510 O SER A 40 7.798 -5.202 1.238 1.00 0.00 O ATOM 511 CB SER A 40 9.159 -4.116 -1.612 1.00 0.00 C ATOM 512 OG SER A 40 9.113 -3.144 -2.642 1.00 0.00 O ATOM 0 H SER A 40 9.813 -1.874 -0.738 1.00 0.00 H new ATOM 0 HA SER A 40 7.571 -3.310 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 40 10.185 -4.459 -1.477 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.568 -4.985 -1.901 1.00 0.00 H new ATOM 0 HG SER A 40 9.459 -3.532 -3.473 1.00 0.00 H new ATOM 518 N PHE A 41 10.006 -4.769 1.284 1.00 0.00 N ATOM 519 CA PHE A 41 10.283 -5.731 2.344 1.00 0.00 C ATOM 520 C PHE A 41 9.316 -5.548 3.511 1.00 0.00 C ATOM 521 O PHE A 41 8.819 -6.522 4.077 1.00 0.00 O ATOM 522 CB PHE A 41 11.725 -5.580 2.834 1.00 0.00 C ATOM 523 CG PHE A 41 12.246 -6.794 3.548 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.769 -7.134 4.804 1.00 0.00 C ATOM 525 CD2 PHE A 41 13.213 -7.596 2.963 1.00 0.00 C ATOM 526 CE1 PHE A 41 12.246 -8.251 5.463 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.693 -8.715 3.618 1.00 0.00 C ATOM 528 CZ PHE A 41 13.210 -9.042 4.870 1.00 0.00 C ATOM 0 H PHE A 41 10.826 -4.266 0.946 1.00 0.00 H new ATOM 0 HA PHE A 41 10.148 -6.733 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.369 -5.365 1.981 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.785 -4.721 3.503 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.016 -6.519 5.273 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.596 -7.344 1.985 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.865 -8.505 6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.445 -9.333 3.151 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.585 -9.914 5.384 1.00 0.00 H new ATOM 538 N CYS A 42 9.055 -4.295 3.865 1.00 0.00 N ATOM 539 CA CYS A 42 8.150 -3.982 4.963 1.00 0.00 C ATOM 540 C CYS A 42 6.698 -4.220 4.556 1.00 0.00 C ATOM 541 O CYS A 42 5.828 -4.406 5.406 1.00 0.00 O ATOM 542 CB CYS A 42 8.335 -2.530 5.408 1.00 0.00 C ATOM 543 SG CYS A 42 7.634 -2.160 7.048 1.00 0.00 S ATOM 0 H CYS A 42 9.458 -3.478 3.406 1.00 0.00 H new ATOM 0 HA CYS A 42 8.389 -4.643 5.796 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.400 -2.297 5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.873 -1.874 4.671 1.00 0.00 H new ATOM 0 HG CYS A 42 7.280 -0.910 7.097 1.00 0.00 H new ATOM 548 N GLN A 43 6.447 -4.212 3.251 1.00 0.00 N ATOM 549 CA GLN A 43 5.101 -4.426 2.731 1.00 0.00 C ATOM 550 C GLN A 43 4.744 -5.909 2.739 1.00 0.00 C ATOM 551 O GLN A 43 3.699 -6.303 3.257 1.00 0.00 O ATOM 552 CB GLN A 43 4.986 -3.869 1.311 1.00 0.00 C ATOM 553 CG GLN A 43 3.674 -4.216 0.627 1.00 0.00 C ATOM 554 CD GLN A 43 3.760 -4.121 -0.884 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.622 -3.427 -1.425 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.866 -4.819 -1.573 1.00 0.00 N ATOM 0 H GLN A 43 7.157 -4.060 2.535 1.00 0.00 H new ATOM 0 HA GLN A 43 4.400 -3.899 3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.093 -2.785 1.345 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.812 -4.252 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.379 -5.227 0.907 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.893 -3.545 0.986 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.170 -5.381 -1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.875 -4.794 -2.593 1.00 0.00 H new ATOM 565 N HIS A 44 5.619 -6.726 2.162 1.00 0.00 N ATOM 566 CA HIS A 44 5.395 -8.167 2.103 1.00 0.00 C ATOM 567 C HIS A 44 5.121 -8.731 3.493 1.00 0.00 C ATOM 568 O HIS A 44 4.225 -9.556 3.674 1.00 0.00 O ATOM 569 CB HIS A 44 6.606 -8.867 1.486 1.00 0.00 C ATOM 570 CG HIS A 44 6.610 -8.848 -0.012 1.00 0.00 C ATOM 571 ND1 HIS A 44 6.209 -9.922 -0.779 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.967 -7.877 -0.884 1.00 0.00 C ATOM 573 CE1 HIS A 44 6.322 -9.612 -2.058 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.779 -8.377 -2.150 1.00 0.00 N ATOM 0 H HIS A 44 6.489 -6.416 1.729 1.00 0.00 H new ATOM 0 HA HIS A 44 4.521 -8.349 1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.516 -8.389 1.850 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.631 -9.902 1.828 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.332 -6.892 -0.632 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.081 -10.259 -2.888 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.963 -7.876 -3.019 1.00 0.00 H new ATOM 583 N LYS A 45 5.898 -8.282 4.473 1.00 0.00 N ATOM 584 CA LYS A 45 5.739 -8.741 5.848 1.00 0.00 C ATOM 585 C LYS A 45 4.477 -8.156 6.474 1.00 0.00 C ATOM 586 O LYS A 45 3.795 -8.820 7.255 1.00 0.00 O ATOM 587 CB LYS A 45 6.962 -8.353 6.682 1.00 0.00 C ATOM 588 CG LYS A 45 7.064 -6.863 6.955 1.00 0.00 C ATOM 589 CD LYS A 45 8.312 -6.526 7.755 1.00 0.00 C ATOM 590 CE LYS A 45 8.178 -6.961 9.206 1.00 0.00 C ATOM 591 NZ LYS A 45 9.269 -6.406 10.054 1.00 0.00 N ATOM 0 H LYS A 45 6.645 -7.600 4.340 1.00 0.00 H new ATOM 0 HA LYS A 45 5.647 -9.827 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.928 -8.886 7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.863 -8.682 6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.079 -6.319 6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.181 -6.531 7.500 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.176 -7.015 7.306 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.495 -5.452 7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.214 -6.635 9.595 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.193 -8.049 9.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.142 -6.725 11.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.188 -6.738 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.240 -5.367 10.021 1.00 0.00 H new ATOM 605 N ASP A 46 4.173 -6.910 6.127 1.00 0.00 N ATOM 606 CA ASP A 46 2.991 -6.237 6.654 1.00 0.00 C ATOM 607 C ASP A 46 1.814 -6.373 5.693 1.00 0.00 C ATOM 608 O ASP A 46 0.799 -5.693 5.840 1.00 0.00 O ATOM 609 CB ASP A 46 3.291 -4.758 6.906 1.00 0.00 C ATOM 610 CG ASP A 46 2.467 -4.186 8.043 1.00 0.00 C ATOM 611 OD1 ASP A 46 2.633 -4.652 9.189 1.00 0.00 O ATOM 612 OD2 ASP A 46 1.654 -3.273 7.785 1.00 0.00 O ATOM 0 H ASP A 46 4.728 -6.346 5.484 1.00 0.00 H new ATOM 0 HA ASP A 46 2.723 -6.712 7.598 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.350 -4.639 7.133 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.094 -4.190 5.997 1.00 0.00 H new ATOM 617 N TRP A 47 1.959 -7.254 4.710 1.00 0.00 N ATOM 618 CA TRP A 47 0.908 -7.479 3.724 1.00 0.00 C ATOM 619 C TRP A 47 -0.110 -8.493 4.235 1.00 0.00 C ATOM 620 O TRP A 47 -1.258 -8.146 4.511 1.00 0.00 O ATOM 621 CB TRP A 47 1.512 -7.965 2.406 1.00 0.00 C ATOM 622 CG TRP A 47 0.494 -8.509 1.450 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.444 -9.775 0.939 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.620 -7.804 0.891 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.634 -9.898 0.095 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.302 -8.704 0.050 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.107 -6.501 1.020 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.445 -8.340 -0.658 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.241 -6.141 0.317 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.900 -7.058 -0.513 1.00 0.00 C ATOM 0 H TRP A 47 2.794 -7.824 4.574 1.00 0.00 H new ATOM 0 HA TRP A 47 0.396 -6.532 3.554 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.041 -7.139 1.931 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.251 -8.738 2.617 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.147 -10.563 1.165 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.894 -10.742 -0.415 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.606 -5.788 1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.954 -9.045 -1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.626 -5.136 0.409 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.784 -6.746 -1.049 1.00 0.00 H new ATOM 641 N GLU A 48 0.319 -9.745 4.359 1.00 0.00 N ATOM 642 CA GLU A 48 -0.558 -10.808 4.837 1.00 0.00 C ATOM 643 C GLU A 48 -1.454 -10.308 5.966 1.00 0.00 C ATOM 644 O GLU A 48 -2.537 -10.846 6.199 1.00 0.00 O ATOM 645 CB GLU A 48 0.268 -12.003 5.317 1.00 0.00 C ATOM 646 CG GLU A 48 1.203 -11.673 6.468 1.00 0.00 C ATOM 647 CD GLU A 48 1.836 -12.909 7.078 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.165 -13.961 7.115 1.00 0.00 O ATOM 649 OE2 GLU A 48 3.002 -12.823 7.518 1.00 0.00 O ATOM 0 H GLU A 48 1.267 -10.048 4.136 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.191 -11.123 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.408 -12.800 5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.854 -12.388 4.482 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.988 -11.005 6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.650 -11.135 7.238 1.00 0.00 H new ATOM 656 N LYS A 49 -0.994 -9.276 6.665 1.00 0.00 N ATOM 657 CA LYS A 49 -1.753 -8.701 7.770 1.00 0.00 C ATOM 658 C LYS A 49 -2.611 -7.534 7.292 1.00 0.00 C ATOM 659 O LYS A 49 -3.769 -7.399 7.687 1.00 0.00 O ATOM 660 CB LYS A 49 -0.805 -8.232 8.876 1.00 0.00 C ATOM 661 CG LYS A 49 -0.144 -9.370 9.634 1.00 0.00 C ATOM 662 CD LYS A 49 -1.068 -9.942 10.696 1.00 0.00 C ATOM 663 CE LYS A 49 -0.313 -10.835 11.669 1.00 0.00 C ATOM 664 NZ LYS A 49 -1.237 -11.586 12.564 1.00 0.00 N ATOM 0 H LYS A 49 -0.099 -8.820 6.486 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.411 -9.474 8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.032 -7.602 8.437 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.360 -7.612 9.580 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.141 -10.157 8.936 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.773 -9.012 10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.544 -9.128 11.242 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.864 -10.514 10.218 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.305 -11.539 11.111 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.362 -10.227 12.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.684 -12.183 13.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.809 -10.914 13.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.864 -12.186 11.991 1.00 0.00 H new ATOM 678 N HIS A 50 -2.036 -6.693 6.438 1.00 0.00 N ATOM 679 CA HIS A 50 -2.749 -5.538 5.905 1.00 0.00 C ATOM 680 C HIS A 50 -3.869 -5.977 4.967 1.00 0.00 C ATOM 681 O HIS A 50 -5.015 -5.547 5.107 1.00 0.00 O ATOM 682 CB HIS A 50 -1.783 -4.611 5.166 1.00 0.00 C ATOM 683 CG HIS A 50 -2.466 -3.626 4.269 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.184 -2.548 4.743 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.537 -3.559 2.919 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.668 -1.862 3.723 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.289 -2.454 2.605 1.00 0.00 N ATOM 0 H HIS A 50 -1.078 -6.790 6.100 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.190 -4.997 6.742 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.182 -4.069 5.896 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.096 -5.214 4.573 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.086 -4.247 2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.271 -0.969 3.792 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.518 -2.141 1.661 1.00 0.00 H new ATOM 696 N HIS A 51 -3.531 -6.836 4.010 1.00 0.00 N ATOM 697 CA HIS A 51 -4.508 -7.333 3.048 1.00 0.00 C ATOM 698 C HIS A 51 -5.812 -7.711 3.745 1.00 0.00 C ATOM 699 O HIS A 51 -6.868 -7.779 3.115 1.00 0.00 O ATOM 700 CB HIS A 51 -3.948 -8.542 2.299 1.00 0.00 C ATOM 701 CG HIS A 51 -5.005 -9.425 1.711 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.962 -8.969 0.829 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.252 -10.745 1.882 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.753 -9.970 0.485 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.343 -11.059 1.110 1.00 0.00 N ATOM 0 H HIS A 51 -2.588 -7.202 3.880 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.716 -6.537 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.293 -8.193 1.501 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.334 -9.129 2.982 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.046 -8.009 0.494 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.694 -11.425 2.509 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.592 -9.908 -0.192 1.00 0.00 H new ATOM 714 N HIS A 52 -5.731 -7.957 5.049 1.00 0.00 N ATOM 715 CA HIS A 52 -6.905 -8.328 5.831 1.00 0.00 C ATOM 716 C HIS A 52 -7.932 -7.199 5.839 1.00 0.00 C ATOM 717 O HIS A 52 -9.029 -7.350 6.377 1.00 0.00 O ATOM 718 CB HIS A 52 -6.500 -8.675 7.264 1.00 0.00 C ATOM 719 CG HIS A 52 -5.682 -9.925 7.370 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.817 -10.988 6.502 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.713 -10.278 8.246 1.00 0.00 C ATOM 722 CE1 HIS A 52 -4.968 -11.942 6.842 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.286 -11.535 7.897 1.00 0.00 N ATOM 0 H HIS A 52 -4.865 -7.906 5.586 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.358 -9.204 5.367 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.934 -7.844 7.684 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.399 -8.787 7.870 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.344 -9.682 9.067 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.852 -12.892 6.342 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.560 -12.068 8.375 1.00 0.00 H new ATOM 732 N ILE A 53 -7.568 -6.071 5.240 1.00 0.00 N ATOM 733 CA ILE A 53 -8.457 -4.918 5.179 1.00 0.00 C ATOM 734 C ILE A 53 -8.717 -4.501 3.735 1.00 0.00 C ATOM 735 O ILE A 53 -9.802 -4.024 3.401 1.00 0.00 O ATOM 736 CB ILE A 53 -7.879 -3.718 5.952 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.858 -2.972 5.090 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.242 -4.183 7.253 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.236 -1.781 5.784 1.00 0.00 C ATOM 0 H ILE A 53 -6.663 -5.931 4.790 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.396 -5.219 5.643 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.693 -3.034 6.193 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.069 -3.664 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.344 -2.635 4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.838 -3.323 7.788 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.994 -4.674 7.871 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.437 -4.885 7.034 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.523 -1.301 5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.016 -1.069 6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.720 -2.113 6.685 1.00 0.00 H new ATOM 751 N CYS A 54 -7.715 -4.684 2.882 1.00 0.00 N ATOM 752 CA CYS A 54 -7.834 -4.329 1.474 1.00 0.00 C ATOM 753 C CYS A 54 -7.948 -5.578 0.605 1.00 0.00 C ATOM 754 O CYS A 54 -7.578 -6.674 1.025 1.00 0.00 O ATOM 755 CB CYS A 54 -6.628 -3.496 1.033 1.00 0.00 C ATOM 756 SG CYS A 54 -5.118 -4.472 0.739 1.00 0.00 S ATOM 0 H CYS A 54 -6.810 -5.077 3.142 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.741 -3.738 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.885 -2.960 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.420 -2.745 1.795 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.184 -3.697 0.273 1.00 0.00 H new ATOM 761 N SER A 55 -8.463 -5.404 -0.608 1.00 0.00 N ATOM 762 CA SER A 55 -8.630 -6.517 -1.535 1.00 0.00 C ATOM 763 C SER A 55 -7.276 -7.074 -1.964 1.00 0.00 C ATOM 764 O SER A 55 -6.949 -8.227 -1.684 1.00 0.00 O ATOM 765 CB SER A 55 -9.423 -6.070 -2.764 1.00 0.00 C ATOM 766 OG SER A 55 -9.478 -7.099 -3.737 1.00 0.00 O ATOM 0 H SER A 55 -8.772 -4.503 -0.972 1.00 0.00 H new ATOM 0 HA SER A 55 -9.182 -7.305 -1.023 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.434 -5.792 -2.467 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.962 -5.182 -3.195 1.00 0.00 H new ATOM 0 HG SER A 55 -9.992 -6.789 -4.512 1.00 0.00 H new ATOM 772 N GLY A 56 -6.491 -6.245 -2.645 1.00 0.00 N ATOM 773 CA GLY A 56 -5.181 -6.672 -3.103 1.00 0.00 C ATOM 774 C GLY A 56 -5.096 -6.763 -4.614 1.00 0.00 C ATOM 775 O GLY A 56 -6.105 -6.718 -5.317 1.00 0.00 O ATOM 0 H GLY A 56 -6.738 -5.286 -2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.427 -5.973 -2.741 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.947 -7.645 -2.670 1.00 0.00 H new ATOM 779 N PRO A 57 -3.867 -6.893 -5.134 1.00 0.00 N ATOM 780 CA PRO A 57 -3.624 -6.992 -6.576 1.00 0.00 C ATOM 781 C PRO A 57 -4.117 -8.313 -7.158 1.00 0.00 C ATOM 782 O PRO A 57 -3.882 -9.379 -6.588 1.00 0.00 O ATOM 783 CB PRO A 57 -2.100 -6.894 -6.687 1.00 0.00 C ATOM 784 CG PRO A 57 -1.593 -7.374 -5.371 1.00 0.00 C ATOM 785 CD PRO A 57 -2.619 -6.954 -4.355 1.00 0.00 C ATOM 0 HA PRO A 57 -4.156 -6.220 -7.133 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.722 -7.508 -7.505 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.782 -5.870 -6.884 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.466 -8.457 -5.373 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.619 -6.939 -5.145 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.691 -7.671 -3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.374 -5.988 -3.912 1.00 0.00 H new