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 84:sc= 1 USER MOD Set 1.2: A 32 CYS SG : rot -49:sc= 0.89 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.72! C(o=-4.1!,f=-6.8!) USER MOD Set 1.4: A 54 CYS SG : rot 174:sc= -2.29 USER MOD Set 2.1: A 18 CYS SG : rot -154:sc= -0.313 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.0707 X(o=-1.1,f=-0.81) USER MOD Set 2.3: A 21 CYS SG : rot 128:sc= 0.59 USER MOD Set 2.4: A 38 CYS SG : rot -54:sc= 0.365 USER MOD Set 2.5: A 42 CYS SG : rot -147:sc= -1.63! USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.221 (180deg=-0.866) USER MOD Single : A 26 SER OG : rot -112:sc= 0.418 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 30 SER OG : rot -53:sc= 0.282 USER MOD Single : A 33 ASN : amide:sc= -0.855 K(o=-0.86,f=-1.5) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 15:sc= -0.38 USER MOD Single : A 40 SER OG : rot 180:sc= 0.00578 USER MOD Single : A 43 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.53) USER MOD Single : A 44 HIS : no HD1:sc=-0.000891 X(o=-0.00089,f=-0.00089) 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= -2.38! C(o=-2.4!,f=-3.9!) USER MOD Single : A 52 HIS : no HD1:sc= -4.1! C(o=-4.1!,f=-4.5!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.377 5.149 6.990 1.00 0.00 N ATOM 209 CA CYS A 18 5.248 3.697 6.971 1.00 0.00 C ATOM 210 C CYS A 18 4.302 3.220 8.069 1.00 0.00 C ATOM 211 O CYS A 18 4.543 3.450 9.253 1.00 0.00 O ATOM 212 CB CYS A 18 6.619 3.040 7.142 1.00 0.00 C ATOM 213 SG CYS A 18 6.564 1.222 7.252 1.00 0.00 S ATOM 0 HA CYS A 18 4.831 3.407 6.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.253 3.323 6.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.089 3.434 8.043 1.00 0.00 H new ATOM 0 HG CYS A 18 7.598 0.796 7.916 1.00 0.00 H new ATOM 218 N TRP A 19 3.225 2.554 7.666 1.00 0.00 N ATOM 219 CA TRP A 19 2.243 2.044 8.615 1.00 0.00 C ATOM 220 C TRP A 19 2.901 1.130 9.642 1.00 0.00 C ATOM 221 O TRP A 19 2.626 1.225 10.837 1.00 0.00 O ATOM 222 CB TRP A 19 1.135 1.289 7.878 1.00 0.00 C ATOM 223 CG TRP A 19 0.233 2.184 7.083 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.557 3.390 6.528 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.140 1.946 6.757 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.533 3.915 5.876 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.586 3.048 6.001 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.036 0.908 7.028 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.888 3.139 5.516 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.328 1.001 6.546 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.744 2.109 5.796 1.00 0.00 C ATOM 0 H TRP A 19 3.010 2.355 6.689 1.00 0.00 H new ATOM 0 HA TRP A 19 1.807 2.894 9.140 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.587 0.555 7.211 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.538 0.735 8.603 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.527 3.861 6.592 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.554 4.806 5.380 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.724 0.049 7.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.211 3.993 4.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -4.029 0.206 6.751 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.760 2.151 5.432 1.00 0.00 H new ATOM 242 N ASN A 20 3.773 0.245 9.168 1.00 0.00 N ATOM 243 CA ASN A 20 4.470 -0.686 10.047 1.00 0.00 C ATOM 244 C ASN A 20 5.349 0.061 11.045 1.00 0.00 C ATOM 245 O ASN A 20 5.016 0.167 12.225 1.00 0.00 O ATOM 246 CB ASN A 20 5.323 -1.654 9.224 1.00 0.00 C ATOM 247 CG ASN A 20 5.998 -2.705 10.084 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.335 -3.540 10.699 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.325 -2.667 10.132 1.00 0.00 N ATOM 0 H ASN A 20 4.013 0.154 8.181 1.00 0.00 H new ATOM 0 HA ASN A 20 3.722 -1.252 10.602 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.695 -2.145 8.481 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.082 -1.092 8.679 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.835 -3.348 10.695 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.834 -1.957 9.606 1.00 0.00 H new ATOM 256 N CYS A 21 6.474 0.579 10.562 1.00 0.00 N ATOM 257 CA CYS A 21 7.402 1.318 11.410 1.00 0.00 C ATOM 258 C CYS A 21 6.807 2.660 11.827 1.00 0.00 C ATOM 259 O CYS A 21 6.438 2.855 12.984 1.00 0.00 O ATOM 260 CB CYS A 21 8.728 1.539 10.680 1.00 0.00 C ATOM 261 SG CYS A 21 9.356 0.063 9.817 1.00 0.00 S ATOM 0 H CYS A 21 6.765 0.500 9.587 1.00 0.00 H new ATOM 0 HA CYS A 21 7.584 0.727 12.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.602 2.344 9.956 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.476 1.872 11.400 1.00 0.00 H new ATOM 0 HG CYS A 21 9.622 0.364 8.581 1.00 0.00 H new ATOM 266 N GLY A 22 6.719 3.583 10.874 1.00 0.00 N ATOM 267 CA GLY A 22 6.169 4.895 11.160 1.00 0.00 C ATOM 268 C GLY A 22 7.131 6.015 10.816 1.00 0.00 C ATOM 269 O GLY A 22 6.711 7.130 10.507 1.00 0.00 O ATOM 0 H GLY A 22 7.019 3.445 9.909 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.245 5.029 10.598 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.910 4.954 12.217 1.00 0.00 H new ATOM 273 N ARG A 23 8.426 5.719 10.870 1.00 0.00 N ATOM 274 CA ARG A 23 9.450 6.710 10.564 1.00 0.00 C ATOM 275 C ARG A 23 9.177 7.376 9.219 1.00 0.00 C ATOM 276 O ARG A 23 8.837 8.558 9.156 1.00 0.00 O ATOM 277 CB ARG A 23 10.834 6.057 10.551 1.00 0.00 C ATOM 278 CG ARG A 23 11.304 5.598 11.921 1.00 0.00 C ATOM 279 CD ARG A 23 12.589 4.791 11.828 1.00 0.00 C ATOM 280 NE ARG A 23 13.083 4.394 13.144 1.00 0.00 N ATOM 281 CZ ARG A 23 12.667 3.309 13.788 1.00 0.00 C ATOM 282 NH1 ARG A 23 11.756 2.518 13.240 1.00 0.00 N ATOM 283 NH2 ARG A 23 13.164 3.015 14.983 1.00 0.00 N ATOM 0 H ARG A 23 8.790 4.800 11.123 1.00 0.00 H new ATOM 0 HA ARG A 23 9.424 7.475 11.340 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.816 5.201 9.877 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.557 6.766 10.147 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.464 6.465 12.561 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.527 4.994 12.390 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.415 3.901 11.223 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.351 5.380 11.317 1.00 0.00 H new ATOM 0 HE ARG A 23 13.785 4.982 13.593 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.372 2.742 12.322 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.438 1.686 13.737 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.865 3.622 15.407 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.845 2.182 15.477 1.00 0.00 H new ATOM 297 N LYS A 24 9.329 6.611 8.144 1.00 0.00 N ATOM 298 CA LYS A 24 9.099 7.125 6.799 1.00 0.00 C ATOM 299 C LYS A 24 8.666 6.007 5.855 1.00 0.00 C ATOM 300 O LYS A 24 9.005 4.842 6.062 1.00 0.00 O ATOM 301 CB LYS A 24 10.365 7.797 6.264 1.00 0.00 C ATOM 302 CG LYS A 24 10.155 8.534 4.953 1.00 0.00 C ATOM 303 CD LYS A 24 11.441 8.619 4.148 1.00 0.00 C ATOM 304 CE LYS A 24 11.595 7.427 3.216 1.00 0.00 C ATOM 305 NZ LYS A 24 12.177 6.248 3.915 1.00 0.00 N ATOM 0 H LYS A 24 9.611 5.631 8.178 1.00 0.00 H new ATOM 0 HA LYS A 24 8.298 7.862 6.851 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.737 8.499 7.010 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.137 7.040 6.126 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.391 8.024 4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.784 9.539 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.447 9.540 3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.293 8.665 4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.622 7.161 2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.233 7.703 2.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.622 5.616 3.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.892 6.568 4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.424 5.735 4.416 1.00 0.00 H new ATOM 319 N ALA A 25 7.918 6.370 4.819 1.00 0.00 N ATOM 320 CA ALA A 25 7.442 5.398 3.842 1.00 0.00 C ATOM 321 C ALA A 25 7.932 5.744 2.440 1.00 0.00 C ATOM 322 O ALA A 25 7.799 6.882 1.990 1.00 0.00 O ATOM 323 CB ALA A 25 5.923 5.322 3.869 1.00 0.00 C ATOM 0 H ALA A 25 7.628 7.330 4.634 1.00 0.00 H new ATOM 0 HA ALA A 25 7.848 4.422 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.582 4.592 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.591 5.019 4.862 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.505 6.300 3.630 1.00 0.00 H new ATOM 329 N SER A 26 8.498 4.756 1.755 1.00 0.00 N ATOM 330 CA SER A 26 9.012 4.958 0.405 1.00 0.00 C ATOM 331 C SER A 26 8.143 4.237 -0.620 1.00 0.00 C ATOM 332 O SER A 26 7.960 4.714 -1.739 1.00 0.00 O ATOM 333 CB SER A 26 10.456 4.462 0.307 1.00 0.00 C ATOM 334 OG SER A 26 10.501 3.054 0.146 1.00 0.00 O ATOM 0 H SER A 26 8.612 3.808 2.112 1.00 0.00 H new ATOM 0 HA SER A 26 8.987 6.026 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.953 4.944 -0.535 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.003 4.746 1.206 1.00 0.00 H new ATOM 0 HG SER A 26 10.877 2.644 0.953 1.00 0.00 H new ATOM 340 N GLU A 27 7.609 3.084 -0.228 1.00 0.00 N ATOM 341 CA GLU A 27 6.760 2.296 -1.114 1.00 0.00 C ATOM 342 C GLU A 27 5.297 2.392 -0.692 1.00 0.00 C ATOM 343 O GLU A 27 4.953 3.120 0.241 1.00 0.00 O ATOM 344 CB GLU A 27 7.206 0.832 -1.116 1.00 0.00 C ATOM 345 CG GLU A 27 8.304 0.532 -2.122 1.00 0.00 C ATOM 346 CD GLU A 27 7.810 0.575 -3.555 1.00 0.00 C ATOM 347 OE1 GLU A 27 6.722 1.140 -3.791 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.512 0.043 -4.440 1.00 0.00 O ATOM 0 H GLU A 27 7.749 2.675 0.696 1.00 0.00 H new ATOM 0 HA GLU A 27 6.857 2.699 -2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.556 0.566 -0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.345 0.199 -1.331 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.112 1.253 -1.998 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.722 -0.453 -1.915 1.00 0.00 H new ATOM 355 N THR A 28 4.437 1.653 -1.385 1.00 0.00 N ATOM 356 CA THR A 28 3.010 1.656 -1.085 1.00 0.00 C ATOM 357 C THR A 28 2.358 0.343 -1.504 1.00 0.00 C ATOM 358 O THR A 28 2.711 -0.237 -2.531 1.00 0.00 O ATOM 359 CB THR A 28 2.291 2.822 -1.788 1.00 0.00 C ATOM 360 OG1 THR A 28 3.014 4.040 -1.582 1.00 0.00 O ATOM 361 CG2 THR A 28 0.870 2.975 -1.265 1.00 0.00 C ATOM 0 H THR A 28 4.704 1.044 -2.159 1.00 0.00 H new ATOM 0 HA THR A 28 2.913 1.778 -0.006 1.00 0.00 H new ATOM 0 HB THR A 28 2.248 2.603 -2.855 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.551 4.776 -2.034 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.382 3.805 -1.776 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.313 2.056 -1.450 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.896 3.174 -0.194 1.00 0.00 H new ATOM 369 N CYS A 29 1.403 -0.120 -0.704 1.00 0.00 N ATOM 370 CA CYS A 29 0.700 -1.364 -0.992 1.00 0.00 C ATOM 371 C CYS A 29 0.323 -1.447 -2.468 1.00 0.00 C ATOM 372 O CYS A 29 -0.438 -0.621 -2.972 1.00 0.00 O ATOM 373 CB CYS A 29 -0.556 -1.476 -0.126 1.00 0.00 C ATOM 374 SG CYS A 29 -1.667 -2.839 -0.602 1.00 0.00 S ATOM 0 H CYS A 29 1.098 0.348 0.149 1.00 0.00 H new ATOM 0 HA CYS A 29 1.369 -2.193 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.257 -1.611 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.107 -0.537 -0.180 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.261 -3.943 -0.049 1.00 0.00 H new ATOM 379 N SER A 30 0.861 -2.449 -3.156 1.00 0.00 N ATOM 380 CA SER A 30 0.584 -2.638 -4.575 1.00 0.00 C ATOM 381 C SER A 30 -0.758 -3.335 -4.778 1.00 0.00 C ATOM 382 O SER A 30 -0.902 -4.185 -5.656 1.00 0.00 O ATOM 383 CB SER A 30 1.700 -3.455 -5.229 1.00 0.00 C ATOM 384 OG SER A 30 1.601 -3.413 -6.642 1.00 0.00 O ATOM 0 H SER A 30 1.491 -3.143 -2.754 1.00 0.00 H new ATOM 0 HA SER A 30 0.539 -1.656 -5.046 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.670 -3.067 -4.917 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.646 -4.489 -4.888 1.00 0.00 H new ATOM 0 HG SER A 30 0.698 -3.678 -6.915 1.00 0.00 H new ATOM 390 N GLY A 31 -1.739 -2.968 -3.959 1.00 0.00 N ATOM 391 CA GLY A 31 -3.056 -3.567 -4.064 1.00 0.00 C ATOM 392 C GLY A 31 -4.169 -2.548 -3.924 1.00 0.00 C ATOM 393 O GLY A 31 -5.163 -2.598 -4.649 1.00 0.00 O ATOM 0 H GLY A 31 -1.645 -2.266 -3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.147 -4.070 -5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.167 -4.330 -3.294 1.00 0.00 H new ATOM 397 N CYS A 32 -4.005 -1.620 -2.986 1.00 0.00 N ATOM 398 CA CYS A 32 -5.005 -0.585 -2.751 1.00 0.00 C ATOM 399 C CYS A 32 -4.384 0.805 -2.858 1.00 0.00 C ATOM 400 O CYS A 32 -5.092 1.807 -2.937 1.00 0.00 O ATOM 401 CB CYS A 32 -5.642 -0.767 -1.372 1.00 0.00 C ATOM 402 SG CYS A 32 -4.461 -0.669 0.012 1.00 0.00 S ATOM 0 H CYS A 32 -3.189 -1.564 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.776 -0.679 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.410 -0.006 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.143 -1.734 -1.340 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.445 -1.443 -0.229 1.00 0.00 H new ATOM 407 N ASN A 33 -3.056 0.855 -2.859 1.00 0.00 N ATOM 408 CA ASN A 33 -2.339 2.122 -2.956 1.00 0.00 C ATOM 409 C ASN A 33 -2.725 3.054 -1.812 1.00 0.00 C ATOM 410 O ASN A 33 -2.798 4.271 -1.985 1.00 0.00 O ATOM 411 CB ASN A 33 -2.630 2.795 -4.298 1.00 0.00 C ATOM 412 CG ASN A 33 -1.894 4.111 -4.457 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.731 4.235 -4.072 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.570 5.102 -5.026 1.00 0.00 N ATOM 0 H ASN A 33 -2.455 0.034 -2.794 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.271 1.913 -2.886 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.346 2.123 -5.108 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.702 2.968 -4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.127 6.011 -5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.532 4.954 -5.330 1.00 0.00 H new ATOM 421 N THR A 34 -2.973 2.475 -0.641 1.00 0.00 N ATOM 422 CA THR A 34 -3.352 3.253 0.532 1.00 0.00 C ATOM 423 C THR A 34 -2.347 3.068 1.663 1.00 0.00 C ATOM 424 O THR A 34 -1.938 4.034 2.306 1.00 0.00 O ATOM 425 CB THR A 34 -4.753 2.861 1.037 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.742 3.221 0.066 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.062 3.544 2.360 1.00 0.00 C ATOM 0 H THR A 34 -2.918 1.469 -0.480 1.00 0.00 H new ATOM 0 HA THR A 34 -3.363 4.299 0.227 1.00 0.00 H new ATOM 0 HB THR A 34 -4.771 1.782 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.630 2.967 0.394 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.057 3.252 2.697 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.324 3.245 3.105 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.027 4.625 2.228 1.00 0.00 H new ATOM 435 N ALA A 35 -1.952 1.822 1.900 1.00 0.00 N ATOM 436 CA ALA A 35 -0.992 1.511 2.952 1.00 0.00 C ATOM 437 C ALA A 35 0.420 1.916 2.544 1.00 0.00 C ATOM 438 O ALA A 35 0.901 1.534 1.477 1.00 0.00 O ATOM 439 CB ALA A 35 -1.041 0.028 3.291 1.00 0.00 C ATOM 0 H ALA A 35 -2.282 1.011 1.377 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.264 2.084 3.838 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.319 -0.189 4.078 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.042 -0.234 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.797 -0.556 2.404 1.00 0.00 H new ATOM 445 N ARG A 36 1.079 2.692 3.398 1.00 0.00 N ATOM 446 CA ARG A 36 2.435 3.150 3.125 1.00 0.00 C ATOM 447 C ARG A 36 3.461 2.254 3.813 1.00 0.00 C ATOM 448 O ARG A 36 3.182 1.663 4.856 1.00 0.00 O ATOM 449 CB ARG A 36 2.612 4.597 3.591 1.00 0.00 C ATOM 450 CG ARG A 36 1.640 5.568 2.941 1.00 0.00 C ATOM 451 CD ARG A 36 1.823 5.614 1.432 1.00 0.00 C ATOM 452 NE ARG A 36 1.136 6.754 0.831 1.00 0.00 N ATOM 453 CZ ARG A 36 1.662 7.971 0.754 1.00 0.00 C ATOM 454 NH1 ARG A 36 2.874 8.205 1.237 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.975 8.958 0.193 1.00 0.00 N ATOM 0 H ARG A 36 0.695 3.017 4.285 1.00 0.00 H new ATOM 0 HA ARG A 36 2.598 3.100 2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.486 4.640 4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.631 4.917 3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.617 5.272 3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.787 6.565 3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.886 5.667 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.445 4.691 0.993 1.00 0.00 H new ATOM 0 HE ARG A 36 0.201 6.608 0.450 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.405 7.449 1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.275 9.141 1.176 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.042 8.782 -0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.380 9.892 0.134 1.00 0.00 H new ATOM 469 N TYR A 37 4.647 2.159 3.222 1.00 0.00 N ATOM 470 CA TYR A 37 5.713 1.333 3.777 1.00 0.00 C ATOM 471 C TYR A 37 7.083 1.903 3.424 1.00 0.00 C ATOM 472 O TYR A 37 7.257 2.532 2.380 1.00 0.00 O ATOM 473 CB TYR A 37 5.597 -0.102 3.259 1.00 0.00 C ATOM 474 CG TYR A 37 4.439 -0.869 3.857 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.315 -1.016 5.233 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.470 -1.448 3.046 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.259 -1.717 5.784 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.411 -2.149 3.588 1.00 0.00 C ATOM 479 CZ TYR A 37 2.310 -2.281 4.958 1.00 0.00 C ATOM 480 OH TYR A 37 1.257 -2.980 5.501 1.00 0.00 O ATOM 0 H TYR A 37 4.894 2.643 2.359 1.00 0.00 H new ATOM 0 HA TYR A 37 5.609 1.330 4.862 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.487 -0.080 2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.524 -0.633 3.474 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.056 -0.575 5.883 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.547 -1.348 1.973 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.178 -1.822 6.856 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.666 -2.591 2.943 1.00 0.00 H new ATOM 0 HH TYR A 37 1.194 -2.785 6.459 1.00 0.00 H new ATOM 490 N CYS A 38 8.054 1.679 4.303 1.00 0.00 N ATOM 491 CA CYS A 38 9.410 2.169 4.087 1.00 0.00 C ATOM 492 C CYS A 38 10.117 1.355 3.006 1.00 0.00 C ATOM 493 O CYS A 38 11.257 1.642 2.644 1.00 0.00 O ATOM 494 CB CYS A 38 10.210 2.109 5.389 1.00 0.00 C ATOM 495 SG CYS A 38 10.286 0.451 6.140 1.00 0.00 S ATOM 0 H CYS A 38 7.927 1.161 5.172 1.00 0.00 H new ATOM 0 HA CYS A 38 9.346 3.205 3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.225 2.455 5.195 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.769 2.801 6.106 1.00 0.00 H new ATOM 0 HG CYS A 38 9.081 -0.011 6.294 1.00 0.00 H new ATOM 500 N GLY A 39 9.430 0.339 2.494 1.00 0.00 N ATOM 501 CA GLY A 39 10.006 -0.500 1.459 1.00 0.00 C ATOM 502 C GLY A 39 9.221 -1.779 1.246 1.00 0.00 C ATOM 503 O GLY A 39 8.722 -2.376 2.200 1.00 0.00 O ATOM 0 H GLY A 39 8.485 0.082 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.046 0.058 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.033 -0.748 1.726 1.00 0.00 H new ATOM 507 N SER A 40 9.111 -2.201 -0.010 1.00 0.00 N ATOM 508 CA SER A 40 8.376 -3.415 -0.346 1.00 0.00 C ATOM 509 C SER A 40 8.549 -4.473 0.739 1.00 0.00 C ATOM 510 O SER A 40 7.579 -5.088 1.183 1.00 0.00 O ATOM 511 CB SER A 40 8.850 -3.967 -1.693 1.00 0.00 C ATOM 512 OG SER A 40 8.843 -2.958 -2.688 1.00 0.00 O ATOM 0 H SER A 40 9.521 -1.721 -0.811 1.00 0.00 H new ATOM 0 HA SER A 40 7.318 -3.162 -0.417 1.00 0.00 H new ATOM 0 HB2 SER A 40 9.856 -4.373 -1.589 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.204 -4.790 -2.000 1.00 0.00 H new ATOM 0 HG SER A 40 9.151 -3.335 -3.538 1.00 0.00 H new ATOM 518 N PHE A 41 9.792 -4.681 1.161 1.00 0.00 N ATOM 519 CA PHE A 41 10.094 -5.665 2.194 1.00 0.00 C ATOM 520 C PHE A 41 9.167 -5.497 3.394 1.00 0.00 C ATOM 521 O PHE A 41 8.615 -6.470 3.908 1.00 0.00 O ATOM 522 CB PHE A 41 11.552 -5.537 2.640 1.00 0.00 C ATOM 523 CG PHE A 41 12.022 -6.683 3.490 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.511 -6.873 4.763 1.00 0.00 C ATOM 525 CD2 PHE A 41 12.976 -7.569 3.015 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.941 -7.927 5.548 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.410 -8.624 3.795 1.00 0.00 C ATOM 528 CZ PHE A 41 12.893 -8.803 5.063 1.00 0.00 C ATOM 0 H PHE A 41 10.606 -4.181 0.804 1.00 0.00 H new ATOM 0 HA PHE A 41 9.936 -6.657 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.188 -5.464 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.673 -4.608 3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.768 -6.190 5.147 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.385 -7.433 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.533 -8.065 6.539 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.153 -9.308 3.413 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.232 -9.626 5.674 1.00 0.00 H new ATOM 538 N CYS A 42 9.000 -4.255 3.836 1.00 0.00 N ATOM 539 CA CYS A 42 8.142 -3.957 4.975 1.00 0.00 C ATOM 540 C CYS A 42 6.676 -4.212 4.634 1.00 0.00 C ATOM 541 O CYS A 42 5.853 -4.439 5.520 1.00 0.00 O ATOM 542 CB CYS A 42 8.328 -2.503 5.415 1.00 0.00 C ATOM 543 SG CYS A 42 7.698 -2.145 7.086 1.00 0.00 S ATOM 0 H CYS A 42 9.449 -3.438 3.421 1.00 0.00 H new ATOM 0 HA CYS A 42 8.427 -4.617 5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.389 -2.256 5.378 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.824 -1.851 4.701 1.00 0.00 H new ATOM 0 HG CYS A 42 7.248 -0.926 7.128 1.00 0.00 H new ATOM 548 N GLN A 43 6.360 -4.174 3.344 1.00 0.00 N ATOM 549 CA GLN A 43 4.994 -4.400 2.886 1.00 0.00 C ATOM 550 C GLN A 43 4.663 -5.889 2.879 1.00 0.00 C ATOM 551 O GLN A 43 3.619 -6.306 3.383 1.00 0.00 O ATOM 552 CB GLN A 43 4.800 -3.816 1.485 1.00 0.00 C ATOM 553 CG GLN A 43 3.448 -4.142 0.872 1.00 0.00 C ATOM 554 CD GLN A 43 3.406 -3.884 -0.621 1.00 0.00 C ATOM 555 OE1 GLN A 43 3.873 -2.849 -1.097 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.845 -4.827 -1.370 1.00 0.00 N ATOM 0 H GLN A 43 7.030 -3.989 2.598 1.00 0.00 H new ATOM 0 HA GLN A 43 4.317 -3.898 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.917 -2.733 1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.586 -4.193 0.831 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.210 -5.188 1.063 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.678 -3.546 1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.471 -5.669 -0.934 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.789 -4.709 -2.382 1.00 0.00 H new ATOM 565 N HIS A 44 5.557 -6.687 2.304 1.00 0.00 N ATOM 566 CA HIS A 44 5.359 -8.130 2.231 1.00 0.00 C ATOM 567 C HIS A 44 5.100 -8.713 3.617 1.00 0.00 C ATOM 568 O HIS A 44 4.216 -9.551 3.795 1.00 0.00 O ATOM 569 CB HIS A 44 6.579 -8.803 1.602 1.00 0.00 C ATOM 570 CG HIS A 44 6.839 -8.373 0.191 1.00 0.00 C ATOM 571 ND1 HIS A 44 8.063 -8.518 -0.427 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.022 -7.802 -0.725 1.00 0.00 C ATOM 573 CE1 HIS A 44 7.988 -8.052 -1.661 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.760 -7.612 -1.867 1.00 0.00 N ATOM 0 H HIS A 44 6.426 -6.359 1.882 1.00 0.00 H new ATOM 0 HA HIS A 44 4.486 -8.321 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.458 -8.583 2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.439 -9.884 1.624 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.983 -7.544 -0.584 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.794 -8.034 -2.379 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.416 -7.198 -2.734 1.00 0.00 H new ATOM 583 N LYS A 45 5.878 -8.265 4.597 1.00 0.00 N ATOM 584 CA LYS A 45 5.734 -8.741 5.967 1.00 0.00 C ATOM 585 C LYS A 45 4.460 -8.192 6.603 1.00 0.00 C ATOM 586 O LYS A 45 3.812 -8.870 7.401 1.00 0.00 O ATOM 587 CB LYS A 45 6.950 -8.332 6.802 1.00 0.00 C ATOM 588 CG LYS A 45 7.022 -6.841 7.081 1.00 0.00 C ATOM 589 CD LYS A 45 8.356 -6.453 7.697 1.00 0.00 C ATOM 590 CE LYS A 45 8.466 -6.934 9.136 1.00 0.00 C ATOM 591 NZ LYS A 45 9.835 -6.731 9.685 1.00 0.00 N ATOM 0 H LYS A 45 6.615 -7.572 4.467 1.00 0.00 H new ATOM 0 HA LYS A 45 5.667 -9.829 5.942 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.927 -8.870 7.750 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.857 -8.640 6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.874 -6.289 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.213 -6.556 7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.168 -6.878 7.107 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.472 -5.370 7.664 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.744 -6.400 9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.208 -7.992 9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.869 -7.071 10.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.521 -7.261 9.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.072 -5.719 9.661 1.00 0.00 H new ATOM 605 N ASP A 46 4.108 -6.963 6.243 1.00 0.00 N ATOM 606 CA ASP A 46 2.910 -6.325 6.776 1.00 0.00 C ATOM 607 C ASP A 46 1.747 -6.447 5.797 1.00 0.00 C ATOM 608 O ASP A 46 0.731 -5.766 5.937 1.00 0.00 O ATOM 609 CB ASP A 46 3.184 -4.851 7.081 1.00 0.00 C ATOM 610 CG ASP A 46 2.347 -4.332 8.233 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.830 -5.162 9.010 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.209 -3.097 8.358 1.00 0.00 O ATOM 0 H ASP A 46 4.635 -6.389 5.585 1.00 0.00 H new ATOM 0 HA ASP A 46 2.638 -6.835 7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.240 -4.722 7.317 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.981 -4.255 6.191 1.00 0.00 H new ATOM 617 N TRP A 47 1.904 -7.317 4.806 1.00 0.00 N ATOM 618 CA TRP A 47 0.867 -7.527 3.802 1.00 0.00 C ATOM 619 C TRP A 47 -0.156 -8.550 4.282 1.00 0.00 C ATOM 620 O TRP A 47 -1.326 -8.224 4.478 1.00 0.00 O ATOM 621 CB TRP A 47 1.491 -7.990 2.484 1.00 0.00 C ATOM 622 CG TRP A 47 0.488 -8.525 1.508 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.425 -9.795 1.010 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.595 -7.803 0.910 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.632 -9.907 0.138 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.274 -8.699 0.061 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.059 -6.489 1.011 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.389 -8.320 -0.682 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.165 -6.114 0.273 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.821 -7.027 -0.564 1.00 0.00 C ATOM 0 H TRP A 47 2.739 -7.888 4.676 1.00 0.00 H new ATOM 0 HA TRP A 47 0.355 -6.578 3.640 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.021 -7.154 2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.232 -8.762 2.692 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.106 -10.594 1.264 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.895 -10.752 -0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.562 -5.779 1.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.895 -9.022 -1.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.530 -5.100 0.342 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.684 -6.704 -1.127 1.00 0.00 H new ATOM 641 N GLU A 48 0.293 -9.787 4.468 1.00 0.00 N ATOM 642 CA GLU A 48 -0.586 -10.857 4.925 1.00 0.00 C ATOM 643 C GLU A 48 -1.498 -10.370 6.048 1.00 0.00 C ATOM 644 O GLU A 48 -2.561 -10.942 6.292 1.00 0.00 O ATOM 645 CB GLU A 48 0.238 -12.054 5.406 1.00 0.00 C ATOM 646 CG GLU A 48 1.187 -11.721 6.545 1.00 0.00 C ATOM 647 CD GLU A 48 2.122 -12.868 6.879 1.00 0.00 C ATOM 648 OE1 GLU A 48 2.385 -13.699 5.985 1.00 0.00 O ATOM 649 OE2 GLU A 48 2.590 -12.933 8.035 1.00 0.00 O ATOM 0 H GLU A 48 1.259 -10.073 4.310 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.207 -11.166 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.439 -12.845 5.728 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.813 -12.449 4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.776 -10.843 6.278 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.608 -11.459 7.431 1.00 0.00 H new ATOM 656 N LYS A 49 -1.074 -9.311 6.728 1.00 0.00 N ATOM 657 CA LYS A 49 -1.851 -8.744 7.825 1.00 0.00 C ATOM 658 C LYS A 49 -2.714 -7.585 7.338 1.00 0.00 C ATOM 659 O LYS A 49 -3.885 -7.472 7.704 1.00 0.00 O ATOM 660 CB LYS A 49 -0.922 -8.268 8.943 1.00 0.00 C ATOM 661 CG LYS A 49 -0.161 -9.393 9.622 1.00 0.00 C ATOM 662 CD LYS A 49 0.307 -8.992 11.011 1.00 0.00 C ATOM 663 CE LYS A 49 1.443 -9.879 11.495 1.00 0.00 C ATOM 664 NZ LYS A 49 0.970 -11.248 11.840 1.00 0.00 N ATOM 0 H LYS A 49 -0.196 -8.827 6.539 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.506 -9.523 8.214 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.208 -7.554 8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.510 -7.736 9.691 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.799 -10.274 9.692 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.700 -9.670 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.635 -7.953 10.999 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.528 -9.055 11.709 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.208 -9.943 10.721 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.911 -9.425 12.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.774 -11.821 12.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.258 -11.189 12.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.547 -11.691 11.000 1.00 0.00 H new ATOM 678 N HIS A 50 -2.130 -6.725 6.510 1.00 0.00 N ATOM 679 CA HIS A 50 -2.846 -5.574 5.971 1.00 0.00 C ATOM 680 C HIS A 50 -3.927 -6.018 4.990 1.00 0.00 C ATOM 681 O HIS A 50 -5.089 -5.629 5.112 1.00 0.00 O ATOM 682 CB HIS A 50 -1.874 -4.619 5.279 1.00 0.00 C ATOM 683 CG HIS A 50 -2.545 -3.633 4.373 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.308 -2.582 4.838 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.564 -3.541 3.023 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.768 -1.888 3.812 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.330 -2.449 2.699 1.00 0.00 N ATOM 0 H HIS A 50 -1.162 -6.803 6.197 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.324 -5.054 6.801 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.309 -4.077 6.037 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.156 -5.201 4.701 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.068 -4.204 2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.395 -1.011 3.873 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.529 -2.124 1.753 1.00 0.00 H new ATOM 696 N HIS A 51 -3.536 -6.835 4.016 1.00 0.00 N ATOM 697 CA HIS A 51 -4.472 -7.332 3.014 1.00 0.00 C ATOM 698 C HIS A 51 -5.793 -7.741 3.659 1.00 0.00 C ATOM 699 O HIS A 51 -6.827 -7.804 2.993 1.00 0.00 O ATOM 700 CB HIS A 51 -3.867 -8.520 2.266 1.00 0.00 C ATOM 701 CG HIS A 51 -4.889 -9.408 1.625 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.742 -8.978 0.630 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.192 -10.709 1.841 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.526 -9.976 0.264 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.212 -11.038 0.983 1.00 0.00 N ATOM 0 H HIS A 51 -2.578 -7.166 3.900 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.668 -6.527 2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.188 -8.148 1.498 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.270 -9.110 2.961 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.764 -8.037 0.238 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.719 -11.366 2.556 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.293 -9.931 -0.495 1.00 0.00 H new ATOM 714 N HIS A 52 -5.751 -8.018 4.958 1.00 0.00 N ATOM 715 CA HIS A 52 -6.945 -8.421 5.693 1.00 0.00 C ATOM 716 C HIS A 52 -7.996 -7.316 5.668 1.00 0.00 C ATOM 717 O HIS A 52 -9.117 -7.503 6.143 1.00 0.00 O ATOM 718 CB HIS A 52 -6.587 -8.769 7.138 1.00 0.00 C ATOM 719 CG HIS A 52 -5.774 -10.021 7.269 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.887 -11.085 6.400 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.831 -10.373 8.174 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.049 -12.040 6.766 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.397 -11.632 7.839 1.00 0.00 N ATOM 0 H HIS A 52 -4.903 -7.971 5.524 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.360 -9.304 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.034 -7.939 7.577 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.505 -8.880 7.715 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.485 -9.775 9.004 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.920 -12.991 6.272 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.686 -12.166 8.339 1.00 0.00 H new ATOM 732 N ILE A 53 -7.627 -6.167 5.114 1.00 0.00 N ATOM 733 CA ILE A 53 -8.539 -5.033 5.028 1.00 0.00 C ATOM 734 C ILE A 53 -8.746 -4.602 3.580 1.00 0.00 C ATOM 735 O ILE A 53 -9.822 -4.134 3.208 1.00 0.00 O ATOM 736 CB ILE A 53 -8.021 -3.831 5.841 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.960 -3.068 5.044 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.456 -4.297 7.174 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.449 -1.831 5.748 1.00 0.00 C ATOM 0 H ILE A 53 -6.703 -5.996 4.718 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.491 -5.361 5.446 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.855 -3.158 6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.121 -3.734 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.379 -2.780 4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.094 -3.436 7.737 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.237 -4.801 7.744 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.632 -4.988 6.998 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.700 -1.341 5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.278 -1.146 5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -6.000 -2.114 6.700 1.00 0.00 H new ATOM 751 N CYS A 54 -7.708 -4.765 2.766 1.00 0.00 N ATOM 752 CA CYS A 54 -7.775 -4.394 1.358 1.00 0.00 C ATOM 753 C CYS A 54 -7.840 -5.635 0.472 1.00 0.00 C ATOM 754 O CYS A 54 -7.497 -6.736 0.901 1.00 0.00 O ATOM 755 CB CYS A 54 -6.562 -3.544 0.975 1.00 0.00 C ATOM 756 SG CYS A 54 -5.028 -4.498 0.743 1.00 0.00 S ATOM 0 H CYS A 54 -6.810 -5.152 3.058 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.683 -3.810 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.785 -3.006 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.398 -2.795 1.750 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.092 -3.713 0.300 1.00 0.00 H new ATOM 761 N SER A 55 -8.283 -5.448 -0.768 1.00 0.00 N ATOM 762 CA SER A 55 -8.397 -6.552 -1.714 1.00 0.00 C ATOM 763 C SER A 55 -7.019 -7.087 -2.093 1.00 0.00 C ATOM 764 O SER A 55 -6.650 -8.201 -1.723 1.00 0.00 O ATOM 765 CB SER A 55 -9.144 -6.099 -2.970 1.00 0.00 C ATOM 766 OG SER A 55 -9.223 -7.147 -3.921 1.00 0.00 O ATOM 0 H SER A 55 -8.569 -4.542 -1.140 1.00 0.00 H new ATOM 0 HA SER A 55 -8.959 -7.353 -1.234 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.148 -5.771 -2.701 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.635 -5.241 -3.410 1.00 0.00 H new ATOM 0 HG SER A 55 -9.706 -6.834 -4.714 1.00 0.00 H new ATOM 772 N GLY A 56 -6.262 -6.283 -2.833 1.00 0.00 N ATOM 773 CA GLY A 56 -4.934 -6.692 -3.251 1.00 0.00 C ATOM 774 C GLY A 56 -4.813 -6.819 -4.757 1.00 0.00 C ATOM 775 O GLY A 56 -5.809 -6.871 -5.479 1.00 0.00 O ATOM 0 H GLY A 56 -6.545 -5.356 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.204 -5.967 -2.891 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.689 -7.648 -2.788 1.00 0.00 H new ATOM 779 N PRO A 57 -3.568 -6.871 -5.252 1.00 0.00 N ATOM 780 CA PRO A 57 -3.291 -6.993 -6.686 1.00 0.00 C ATOM 781 C PRO A 57 -3.671 -8.363 -7.236 1.00 0.00 C ATOM 782 O PRO A 57 -4.117 -8.483 -8.377 1.00 0.00 O ATOM 783 CB PRO A 57 -1.777 -6.783 -6.774 1.00 0.00 C ATOM 784 CG PRO A 57 -1.260 -7.185 -5.436 1.00 0.00 C ATOM 785 CD PRO A 57 -2.334 -6.815 -4.450 1.00 0.00 C ATOM 0 HA PRO A 57 -3.869 -6.281 -7.274 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.339 -7.390 -7.566 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.534 -5.744 -6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.051 -8.254 -5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.326 -6.671 -5.208 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.367 -7.511 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.171 -5.821 -4.032 1.00 0.00 H new