USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 170:sc= 1.17 (180deg=1.08) USER MOD Set 2.1: A 18 CYS SG : rot -168:sc= -1.34 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -1.61! USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.694 USER MOD Set 2.4: A 39 CYS SG : rot 19:sc= 0.00503 USER MOD Set 2.5: A 42 CYS SG : rot -48:sc= 1.43 USER MOD Set 3.1: A 29 CYS SG : rot 120:sc= -1.49 USER MOD Set 3.2: A 32 CYS SG : rot -41:sc= 0.0604 USER MOD Set 3.3: A 37 TYR OH : rot 22:sc= 1.22 USER MOD Set 3.4: A 43 GLN : amide:sc= -0.871 K(o=-4.1,f=-1.9) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -2.77! C(o=-4.1!,f=-11!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.24 K(o=-4.1,f=-3.5) USER MOD Set 3.7: A 54 CYS SG : rot 176:sc= 0.963 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -45:sc= 0.023 USER MOD Single : A 33 GLN : amide:sc= -10.3! C(o=-10!,f=-6.6!) USER MOD Single : A 34 ASN : amide:sc= 0.986 K(o=0.99,f=-0.22) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.261 -4.409 6.170 1.00 0.00 N ATOM 166 CA ARG A 15 0.082 -3.359 5.219 1.00 0.00 C ATOM 167 C ARG A 15 1.575 -3.375 4.905 1.00 0.00 C ATOM 168 O ARG A 15 2.408 -3.709 5.748 1.00 0.00 O ATOM 169 CB ARG A 15 -0.320 -1.990 5.772 1.00 0.00 C ATOM 170 CG ARG A 15 -0.337 -1.928 7.291 1.00 0.00 C ATOM 171 CD ARG A 15 -1.255 -0.825 7.793 1.00 0.00 C ATOM 172 NE ARG A 15 -2.590 -0.915 7.208 1.00 0.00 N ATOM 173 CZ ARG A 15 -3.531 0.006 7.379 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.284 1.083 8.113 1.00 0.00 N ATOM 175 NH2 ARG A 15 -4.722 -0.147 6.815 1.00 0.00 N ATOM 0 HA ARG A 15 -0.467 -3.546 4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.372 -1.237 5.394 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.310 -1.732 5.395 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.666 -2.887 7.692 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.674 -1.758 7.661 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.331 -0.883 8.879 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.820 0.145 7.555 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.812 -1.730 6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.369 1.205 8.548 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.009 1.789 8.243 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.916 -0.973 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.444 0.561 6.947 1.00 0.00 H new ATOM 189 N PRO A 16 1.923 -3.006 3.664 1.00 0.00 N ATOM 190 CA PRO A 16 3.317 -2.970 3.210 1.00 0.00 C ATOM 191 C PRO A 16 4.113 -1.850 3.872 1.00 0.00 C ATOM 192 O PRO A 16 3.689 -1.287 4.881 1.00 0.00 O ATOM 193 CB PRO A 16 3.193 -2.721 1.705 1.00 0.00 C ATOM 194 CG PRO A 16 1.882 -2.033 1.541 1.00 0.00 C ATOM 195 CD PRO A 16 0.983 -2.595 2.607 1.00 0.00 C ATOM 0 HA PRO A 16 3.852 -3.886 3.462 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.013 -2.104 1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.222 -3.656 1.145 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.991 -0.954 1.651 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.469 -2.212 0.548 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.273 -1.851 2.968 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.400 -3.439 2.237 1.00 0.00 H new ATOM 203 N ARG A 17 5.267 -1.531 3.296 1.00 0.00 N ATOM 204 CA ARG A 17 6.123 -0.478 3.831 1.00 0.00 C ATOM 205 C ARG A 17 6.925 0.188 2.718 1.00 0.00 C ATOM 206 O ARG A 17 7.399 -0.476 1.795 1.00 0.00 O ATOM 207 CB ARG A 17 7.071 -1.050 4.886 1.00 0.00 C ATOM 208 CG ARG A 17 7.458 -0.049 5.963 1.00 0.00 C ATOM 209 CD ARG A 17 6.261 0.342 6.816 1.00 0.00 C ATOM 210 NE ARG A 17 6.650 0.677 8.183 1.00 0.00 N ATOM 211 CZ ARG A 17 5.793 0.737 9.197 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.506 0.487 8.997 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.222 1.048 10.413 1.00 0.00 N ATOM 0 H ARG A 17 5.631 -1.986 2.459 1.00 0.00 H new ATOM 0 HA ARG A 17 5.485 0.274 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.600 -1.913 5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.975 -1.409 4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.234 -0.477 6.597 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.882 0.841 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.756 1.195 6.363 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.545 -0.479 6.834 1.00 0.00 H new ATOM 0 HE ARG A 17 7.633 0.876 8.370 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.172 0.248 8.063 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.850 0.534 9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.211 1.242 10.571 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.563 1.094 11.190 1.00 0.00 H new ATOM 227 N CYS A 18 7.074 1.506 2.810 1.00 0.00 N ATOM 228 CA CYS A 18 7.818 2.263 1.811 1.00 0.00 C ATOM 229 C CYS A 18 9.257 1.767 1.713 1.00 0.00 C ATOM 230 O CYS A 18 9.758 1.100 2.618 1.00 0.00 O ATOM 231 CB CYS A 18 7.803 3.754 2.155 1.00 0.00 C ATOM 232 SG CYS A 18 8.162 4.847 0.743 1.00 0.00 S ATOM 0 H CYS A 18 6.689 2.071 3.567 1.00 0.00 H new ATOM 0 HA CYS A 18 7.335 2.115 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.825 4.012 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.534 3.942 2.941 1.00 0.00 H new ATOM 0 HG CYS A 18 8.379 6.055 1.173 1.00 0.00 H new ATOM 237 N ALA A 19 9.918 2.099 0.608 1.00 0.00 N ATOM 238 CA ALA A 19 11.300 1.690 0.392 1.00 0.00 C ATOM 239 C ALA A 19 12.252 2.871 0.543 1.00 0.00 C ATOM 240 O ALA A 19 13.456 2.743 0.317 1.00 0.00 O ATOM 241 CB ALA A 19 11.455 1.056 -0.982 1.00 0.00 C ATOM 0 H ALA A 19 9.518 2.650 -0.151 1.00 0.00 H new ATOM 0 HA ALA A 19 11.557 0.951 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.492 0.756 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.810 0.180 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.174 1.777 -1.749 1.00 0.00 H new ATOM 247 N TYR A 20 11.706 4.020 0.923 1.00 0.00 N ATOM 248 CA TYR A 20 12.507 5.226 1.100 1.00 0.00 C ATOM 249 C TYR A 20 12.379 5.760 2.524 1.00 0.00 C ATOM 250 O TYR A 20 13.363 6.186 3.130 1.00 0.00 O ATOM 251 CB TYR A 20 12.077 6.300 0.100 1.00 0.00 C ATOM 252 CG TYR A 20 12.626 7.674 0.413 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.039 8.473 1.386 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.734 8.171 -0.263 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.537 9.729 1.675 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.240 9.425 0.020 1.00 0.00 C ATOM 257 CZ TYR A 20 13.638 10.200 0.989 1.00 0.00 C ATOM 258 OH TYR A 20 14.138 11.450 1.275 1.00 0.00 O ATOM 0 H TYR A 20 10.712 4.142 1.115 1.00 0.00 H new ATOM 0 HA TYR A 20 13.551 4.969 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.403 6.007 -0.898 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.988 6.349 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.179 8.106 1.926 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.208 7.567 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.068 10.338 2.433 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.102 9.796 -0.514 1.00 0.00 H new ATOM 0 HH TYR A 20 14.915 11.630 0.705 1.00 0.00 H new ATOM 268 N CYS A 21 11.160 5.735 3.051 1.00 0.00 N ATOM 269 CA CYS A 21 10.901 6.216 4.403 1.00 0.00 C ATOM 270 C CYS A 21 10.436 5.077 5.306 1.00 0.00 C ATOM 271 O CYS A 21 10.337 5.236 6.523 1.00 0.00 O ATOM 272 CB CYS A 21 9.847 7.325 4.379 1.00 0.00 C ATOM 273 SG CYS A 21 8.172 6.749 3.954 1.00 0.00 S ATOM 0 H CYS A 21 10.335 5.387 2.562 1.00 0.00 H new ATOM 0 HA CYS A 21 11.832 6.617 4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.817 7.805 5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.152 8.086 3.660 1.00 0.00 H new ATOM 0 HG CYS A 21 7.297 7.621 4.361 1.00 0.00 H new ATOM 278 N SER A 22 10.153 3.928 4.701 1.00 0.00 N ATOM 279 CA SER A 22 9.695 2.763 5.449 1.00 0.00 C ATOM 280 C SER A 22 8.373 3.054 6.154 1.00 0.00 C ATOM 281 O SER A 22 8.148 2.615 7.281 1.00 0.00 O ATOM 282 CB SER A 22 10.750 2.341 6.474 1.00 0.00 C ATOM 283 OG SER A 22 12.017 2.174 5.862 1.00 0.00 O ATOM 0 H SER A 22 10.233 3.779 3.695 1.00 0.00 H new ATOM 0 HA SER A 22 9.538 1.948 4.742 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.819 3.093 7.260 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.447 1.408 6.950 1.00 0.00 H new ATOM 0 HG SER A 22 12.674 1.906 6.538 1.00 0.00 H new ATOM 289 N ALA A 23 7.503 3.798 5.480 1.00 0.00 N ATOM 290 CA ALA A 23 6.203 4.147 6.039 1.00 0.00 C ATOM 291 C ALA A 23 5.092 3.314 5.409 1.00 0.00 C ATOM 292 O ALA A 23 5.253 2.776 4.314 1.00 0.00 O ATOM 293 CB ALA A 23 5.926 5.631 5.845 1.00 0.00 C ATOM 0 H ALA A 23 7.675 4.171 4.546 1.00 0.00 H new ATOM 0 HA ALA A 23 6.225 3.928 7.107 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.952 5.878 6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.698 6.214 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.930 5.866 4.781 1.00 0.00 H new ATOM 299 N GLU A 24 3.966 3.212 6.107 1.00 0.00 N ATOM 300 CA GLU A 24 2.829 2.442 5.615 1.00 0.00 C ATOM 301 C GLU A 24 2.535 2.778 4.156 1.00 0.00 C ATOM 302 O GLU A 24 2.058 3.869 3.844 1.00 0.00 O ATOM 303 CB GLU A 24 1.591 2.713 6.472 1.00 0.00 C ATOM 304 CG GLU A 24 1.446 1.764 7.650 1.00 0.00 C ATOM 305 CD GLU A 24 0.446 2.257 8.677 1.00 0.00 C ATOM 306 OE1 GLU A 24 0.405 3.481 8.925 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.296 1.421 9.233 1.00 0.00 O ATOM 0 H GLU A 24 3.816 3.653 7.015 1.00 0.00 H new ATOM 0 HA GLU A 24 3.083 1.384 5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.634 3.737 6.844 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.702 2.639 5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.135 0.785 7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.417 1.633 8.128 1.00 0.00 H new ATOM 314 N ALA A 25 2.824 1.833 3.267 1.00 0.00 N ATOM 315 CA ALA A 25 2.590 2.028 1.842 1.00 0.00 C ATOM 316 C ALA A 25 1.186 1.580 1.450 1.00 0.00 C ATOM 317 O ALA A 25 0.560 0.783 2.150 1.00 0.00 O ATOM 318 CB ALA A 25 3.632 1.275 1.028 1.00 0.00 C ATOM 0 H ALA A 25 3.221 0.925 3.509 1.00 0.00 H new ATOM 0 HA ALA A 25 2.677 3.093 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.445 1.430 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.626 1.644 1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.572 0.211 1.256 1.00 0.00 H new ATOM 324 N SER A 26 0.696 2.098 0.329 1.00 0.00 N ATOM 325 CA SER A 26 -0.637 1.754 -0.154 1.00 0.00 C ATOM 326 C SER A 26 -0.589 1.307 -1.611 1.00 0.00 C ATOM 327 O SER A 26 -1.334 0.419 -2.026 1.00 0.00 O ATOM 328 CB SER A 26 -1.580 2.950 -0.006 1.00 0.00 C ATOM 329 OG SER A 26 -2.162 2.984 1.285 1.00 0.00 O ATOM 0 H SER A 26 1.202 2.758 -0.262 1.00 0.00 H new ATOM 0 HA SER A 26 -1.013 0.927 0.449 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.031 3.874 -0.185 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.365 2.894 -0.761 1.00 0.00 H new ATOM 0 HG SER A 26 -2.759 3.758 1.355 1.00 0.00 H new ATOM 335 N LYS A 27 0.294 1.929 -2.385 1.00 0.00 N ATOM 336 CA LYS A 27 0.443 1.596 -3.797 1.00 0.00 C ATOM 337 C LYS A 27 1.833 1.035 -4.080 1.00 0.00 C ATOM 338 O LYS A 27 2.816 1.446 -3.465 1.00 0.00 O ATOM 339 CB LYS A 27 0.196 2.834 -4.663 1.00 0.00 C ATOM 340 CG LYS A 27 -0.997 3.661 -4.214 1.00 0.00 C ATOM 341 CD LYS A 27 -2.292 2.872 -4.315 1.00 0.00 C ATOM 342 CE LYS A 27 -3.351 3.416 -3.368 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.337 2.370 -2.979 1.00 0.00 N ATOM 0 H LYS A 27 0.918 2.667 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.295 0.833 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.088 3.461 -4.650 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.042 2.520 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.848 3.987 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.069 4.560 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.664 2.910 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.100 1.824 -4.085 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.870 3.812 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.872 4.247 -3.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.042 2.780 -2.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.815 2.010 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.844 1.588 -2.502 1.00 0.00 H new ATOM 357 N ARG A 28 1.907 0.094 -5.016 1.00 0.00 N ATOM 358 CA ARG A 28 3.176 -0.524 -5.380 1.00 0.00 C ATOM 359 C ARG A 28 3.718 0.072 -6.677 1.00 0.00 C ATOM 360 O ARG A 28 3.013 0.793 -7.383 1.00 0.00 O ATOM 361 CB ARG A 28 3.007 -2.036 -5.533 1.00 0.00 C ATOM 362 CG ARG A 28 3.060 -2.791 -4.215 1.00 0.00 C ATOM 363 CD ARG A 28 3.436 -4.250 -4.423 1.00 0.00 C ATOM 364 NE ARG A 28 2.535 -4.919 -5.358 1.00 0.00 N ATOM 365 CZ ARG A 28 2.493 -6.237 -5.521 1.00 0.00 C ATOM 366 NH1 ARG A 28 3.295 -7.022 -4.816 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.646 -6.771 -6.391 1.00 0.00 N ATOM 0 H ARG A 28 1.103 -0.257 -5.536 1.00 0.00 H new ATOM 0 HA ARG A 28 3.891 -0.325 -4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.053 -2.239 -6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.788 -2.416 -6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.785 -2.318 -3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.090 -2.731 -3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.458 -4.311 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.416 -4.770 -3.465 1.00 0.00 H new ATOM 0 HE ARG A 28 1.904 -4.343 -5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.947 -6.615 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.260 -8.033 -4.944 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.027 -6.170 -6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.614 -7.783 -6.516 1.00 0.00 H new ATOM 381 N CYS A 29 4.974 -0.235 -6.983 1.00 0.00 N ATOM 382 CA CYS A 29 5.611 0.270 -8.193 1.00 0.00 C ATOM 383 C CYS A 29 4.822 -0.137 -9.434 1.00 0.00 C ATOM 384 O CYS A 29 4.692 -1.323 -9.739 1.00 0.00 O ATOM 385 CB CYS A 29 7.046 -0.252 -8.294 1.00 0.00 C ATOM 386 SG CYS A 29 8.057 0.591 -9.554 1.00 0.00 S ATOM 0 H CYS A 29 5.571 -0.831 -6.410 1.00 0.00 H new ATOM 0 HA CYS A 29 5.630 1.358 -8.137 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.530 -0.144 -7.323 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.018 -1.318 -8.519 1.00 0.00 H new ATOM 0 HG CYS A 29 9.084 1.149 -8.984 1.00 0.00 H new ATOM 391 N SER A 30 4.297 0.855 -10.146 1.00 0.00 N ATOM 392 CA SER A 30 3.518 0.601 -11.352 1.00 0.00 C ATOM 393 C SER A 30 4.412 0.096 -12.481 1.00 0.00 C ATOM 394 O SER A 30 3.942 -0.173 -13.587 1.00 0.00 O ATOM 395 CB SER A 30 2.791 1.873 -11.792 1.00 0.00 C ATOM 396 OG SER A 30 1.662 1.565 -12.591 1.00 0.00 O ATOM 0 H SER A 30 4.397 1.842 -9.909 1.00 0.00 H new ATOM 0 HA SER A 30 2.782 -0.169 -11.123 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.476 2.438 -10.914 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.474 2.511 -12.353 1.00 0.00 H new ATOM 0 HG SER A 30 1.904 0.882 -13.250 1.00 0.00 H new ATOM 402 N ARG A 31 5.703 -0.030 -12.193 1.00 0.00 N ATOM 403 CA ARG A 31 6.664 -0.501 -13.183 1.00 0.00 C ATOM 404 C ARG A 31 6.843 -2.014 -13.090 1.00 0.00 C ATOM 405 O ARG A 31 6.799 -2.718 -14.100 1.00 0.00 O ATOM 406 CB ARG A 31 8.012 0.195 -12.988 1.00 0.00 C ATOM 407 CG ARG A 31 7.931 1.711 -13.063 1.00 0.00 C ATOM 408 CD ARG A 31 9.247 2.318 -13.525 1.00 0.00 C ATOM 409 NE ARG A 31 9.055 3.613 -14.172 1.00 0.00 N ATOM 410 CZ ARG A 31 9.938 4.158 -15.002 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.067 3.522 -15.284 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.692 5.340 -15.551 1.00 0.00 N ATOM 0 H ARG A 31 6.108 0.187 -11.282 1.00 0.00 H new ATOM 0 HA ARG A 31 6.277 -0.258 -14.173 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.422 -0.091 -12.020 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.708 -0.161 -13.747 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.135 2.000 -13.749 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.669 2.111 -12.084 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.912 2.435 -12.670 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.737 1.635 -14.219 1.00 0.00 H new ATOM 0 HE ARG A 31 8.196 4.127 -13.976 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.259 2.613 -14.864 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.743 3.942 -15.921 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.824 5.831 -15.336 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.370 5.758 -16.188 1.00 0.00 H new ATOM 426 N CYS A 32 7.045 -2.507 -11.873 1.00 0.00 N ATOM 427 CA CYS A 32 7.232 -3.935 -11.648 1.00 0.00 C ATOM 428 C CYS A 32 6.221 -4.462 -10.633 1.00 0.00 C ATOM 429 O CYS A 32 5.951 -5.662 -10.578 1.00 0.00 O ATOM 430 CB CYS A 32 8.654 -4.214 -11.159 1.00 0.00 C ATOM 431 SG CYS A 32 9.136 -3.254 -9.688 1.00 0.00 S ATOM 0 H CYS A 32 7.083 -1.938 -11.027 1.00 0.00 H new ATOM 0 HA CYS A 32 7.073 -4.451 -12.595 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.747 -5.276 -10.933 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.354 -3.997 -11.966 1.00 0.00 H new ATOM 0 HG CYS A 32 8.691 -2.037 -9.799 1.00 0.00 H new ATOM 436 N GLN A 33 5.666 -3.557 -9.834 1.00 0.00 N ATOM 437 CA GLN A 33 4.685 -3.931 -8.822 1.00 0.00 C ATOM 438 C GLN A 33 5.287 -4.905 -7.815 1.00 0.00 C ATOM 439 O GLN A 33 4.587 -5.753 -7.262 1.00 0.00 O ATOM 440 CB GLN A 33 3.454 -4.555 -9.480 1.00 0.00 C ATOM 441 CG GLN A 33 3.006 -3.833 -10.741 1.00 0.00 C ATOM 442 CD GLN A 33 3.695 -4.351 -11.987 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.411 -5.455 -12.454 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.607 -3.556 -12.534 1.00 0.00 N ATOM 0 H GLN A 33 5.879 -2.560 -9.868 1.00 0.00 H new ATOM 0 HA GLN A 33 4.385 -3.027 -8.292 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.671 -5.595 -9.724 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.633 -4.561 -8.763 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.928 -3.944 -10.854 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.208 -2.767 -10.636 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.811 -2.649 -12.114 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.104 -3.852 -13.374 1.00 0.00 H new ATOM 453 N ASN A 34 6.590 -4.779 -7.582 1.00 0.00 N ATOM 454 CA ASN A 34 7.286 -5.650 -6.642 1.00 0.00 C ATOM 455 C ASN A 34 7.809 -4.855 -5.450 1.00 0.00 C ATOM 456 O ASN A 34 8.456 -5.406 -4.560 1.00 0.00 O ATOM 457 CB ASN A 34 8.445 -6.365 -7.340 1.00 0.00 C ATOM 458 CG ASN A 34 8.001 -7.632 -8.046 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.383 -8.737 -7.661 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.189 -7.476 -9.086 1.00 0.00 N ATOM 0 H ASN A 34 7.185 -4.082 -8.031 1.00 0.00 H new ATOM 0 HA ASN A 34 6.576 -6.392 -6.278 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.902 -5.690 -8.064 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.212 -6.611 -6.605 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.857 -8.292 -9.600 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.898 -6.541 -9.370 1.00 0.00 H new ATOM 467 N GLU A 35 7.523 -3.556 -5.439 1.00 0.00 N ATOM 468 CA GLU A 35 7.965 -2.686 -4.356 1.00 0.00 C ATOM 469 C GLU A 35 6.803 -1.861 -3.812 1.00 0.00 C ATOM 470 O GLU A 35 5.745 -1.774 -4.436 1.00 0.00 O ATOM 471 CB GLU A 35 9.082 -1.758 -4.840 1.00 0.00 C ATOM 472 CG GLU A 35 9.887 -1.135 -3.713 1.00 0.00 C ATOM 473 CD GLU A 35 10.293 -2.145 -2.658 1.00 0.00 C ATOM 474 OE1 GLU A 35 10.845 -3.202 -3.029 1.00 0.00 O ATOM 475 OE2 GLU A 35 10.059 -1.878 -1.460 1.00 0.00 O ATOM 0 H GLU A 35 6.988 -3.084 -6.168 1.00 0.00 H new ATOM 0 HA GLU A 35 8.348 -3.315 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.755 -2.320 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.646 -0.964 -5.446 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.781 -0.667 -4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.300 -0.344 -3.246 1.00 0.00 H new ATOM 482 N TRP A 36 7.008 -1.257 -2.648 1.00 0.00 N ATOM 483 CA TRP A 36 5.977 -0.439 -2.019 1.00 0.00 C ATOM 484 C TRP A 36 6.485 0.976 -1.765 1.00 0.00 C ATOM 485 O TRP A 36 7.678 1.189 -1.551 1.00 0.00 O ATOM 486 CB TRP A 36 5.523 -1.075 -0.704 1.00 0.00 C ATOM 487 CG TRP A 36 4.713 -2.321 -0.896 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.153 -3.609 -0.785 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.324 -2.397 -1.234 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.121 -4.482 -1.033 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.988 -3.763 -1.311 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.331 -1.445 -1.477 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.702 -4.197 -1.621 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.055 -1.877 -1.786 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.749 -3.243 -1.855 1.00 0.00 C ATOM 0 H TRP A 36 7.879 -1.318 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 36 5.127 -0.384 -2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.400 -1.310 -0.100 1.00 0.00 H new ATOM 0 HB3 TRP A 36 4.934 -0.350 -0.142 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.164 -3.899 -0.538 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.188 -5.500 -1.013 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.556 -0.390 -1.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.465 -5.249 -1.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.280 -1.149 -1.978 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.258 -3.549 -2.097 1.00 0.00 H new ATOM 506 N TYR A 37 5.572 1.941 -1.790 1.00 0.00 N ATOM 507 CA TYR A 37 5.928 3.337 -1.564 1.00 0.00 C ATOM 508 C TYR A 37 4.727 4.132 -1.063 1.00 0.00 C ATOM 509 O TYR A 37 3.692 4.201 -1.728 1.00 0.00 O ATOM 510 CB TYR A 37 6.467 3.962 -2.852 1.00 0.00 C ATOM 511 CG TYR A 37 7.772 3.357 -3.318 1.00 0.00 C ATOM 512 CD1 TYR A 37 8.987 3.802 -2.811 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.791 2.342 -4.267 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.182 3.253 -3.235 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.981 1.787 -4.695 1.00 0.00 C ATOM 516 CZ TYR A 37 10.174 2.246 -4.177 1.00 0.00 C ATOM 517 OH TYR A 37 11.361 1.696 -4.602 1.00 0.00 O ATOM 0 H TYR A 37 4.580 1.782 -1.965 1.00 0.00 H new ATOM 0 HA TYR A 37 6.705 3.368 -0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.722 3.850 -3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.607 5.032 -2.696 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.997 4.590 -2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.859 1.981 -4.677 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.117 3.611 -2.831 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.977 0.997 -5.432 1.00 0.00 H new ATOM 0 HH TYR A 37 12.055 1.855 -3.928 1.00 0.00 H new ATOM 527 N CYS A 38 4.871 4.733 0.113 1.00 0.00 N ATOM 528 CA CYS A 38 3.800 5.524 0.705 1.00 0.00 C ATOM 529 C CYS A 38 3.388 6.663 -0.223 1.00 0.00 C ATOM 530 O CYS A 38 2.209 7.007 -0.316 1.00 0.00 O ATOM 531 CB CYS A 38 4.241 6.088 2.057 1.00 0.00 C ATOM 532 SG CYS A 38 5.391 7.495 1.937 1.00 0.00 S ATOM 0 H CYS A 38 5.721 4.687 0.675 1.00 0.00 H new ATOM 0 HA CYS A 38 2.940 4.871 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.358 6.401 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.715 5.293 2.633 1.00 0.00 H new ATOM 0 HG CYS A 38 6.438 7.263 2.672 1.00 0.00 H new ATOM 537 N CYS A 39 4.367 7.244 -0.907 1.00 0.00 N ATOM 538 CA CYS A 39 4.108 8.345 -1.828 1.00 0.00 C ATOM 539 C CYS A 39 4.934 8.195 -3.101 1.00 0.00 C ATOM 540 O CYS A 39 5.949 7.498 -3.116 1.00 0.00 O ATOM 541 CB CYS A 39 4.420 9.683 -1.157 1.00 0.00 C ATOM 542 SG CYS A 39 3.119 10.277 -0.052 1.00 0.00 S ATOM 0 H CYS A 39 5.348 6.971 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 39 3.052 8.320 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.346 9.586 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.596 10.432 -1.929 1.00 0.00 H new ATOM 0 HG CYS A 39 2.345 9.286 0.279 1.00 0.00 H new ATOM 548 N ARG A 40 4.492 8.853 -4.168 1.00 0.00 N ATOM 549 CA ARG A 40 5.189 8.790 -5.447 1.00 0.00 C ATOM 550 C ARG A 40 6.626 9.286 -5.308 1.00 0.00 C ATOM 551 O ARG A 40 7.559 8.660 -5.810 1.00 0.00 O ATOM 552 CB ARG A 40 4.450 9.623 -6.496 1.00 0.00 C ATOM 553 CG ARG A 40 5.175 9.705 -7.830 1.00 0.00 C ATOM 554 CD ARG A 40 4.831 8.524 -8.724 1.00 0.00 C ATOM 555 NE ARG A 40 5.448 8.637 -10.043 1.00 0.00 N ATOM 556 CZ ARG A 40 4.964 9.400 -11.017 1.00 0.00 C ATOM 557 NH1 ARG A 40 3.863 10.112 -10.821 1.00 0.00 N ATOM 558 NH2 ARG A 40 5.582 9.451 -12.190 1.00 0.00 N ATOM 0 H ARG A 40 3.655 9.436 -4.172 1.00 0.00 H new ATOM 0 HA ARG A 40 5.212 7.749 -5.769 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.460 9.195 -6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.303 10.631 -6.109 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.908 10.634 -8.334 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.251 9.732 -7.659 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.161 7.601 -8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.749 8.457 -8.835 1.00 0.00 H new ATOM 0 HE ARG A 40 6.296 8.101 -10.226 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.385 10.075 -9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.494 10.697 -11.571 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.429 8.904 -12.344 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.210 10.037 -12.937 1.00 0.00 H new ATOM 572 N GLU A 41 6.794 10.414 -4.625 1.00 0.00 N ATOM 573 CA GLU A 41 8.116 10.993 -4.421 1.00 0.00 C ATOM 574 C GLU A 41 9.114 9.929 -3.974 1.00 0.00 C ATOM 575 O GLU A 41 10.175 9.763 -4.576 1.00 0.00 O ATOM 576 CB GLU A 41 8.052 12.116 -3.384 1.00 0.00 C ATOM 577 CG GLU A 41 9.080 13.212 -3.609 1.00 0.00 C ATOM 578 CD GLU A 41 9.101 14.231 -2.486 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.943 13.827 -1.315 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.276 15.432 -2.779 1.00 0.00 O ATOM 0 H GLU A 41 6.031 10.945 -4.204 1.00 0.00 H new ATOM 0 HA GLU A 41 8.453 11.406 -5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.055 12.556 -3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.198 11.691 -2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.069 12.763 -3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.866 13.718 -4.550 1.00 0.00 H new ATOM 587 N CYS A 42 8.766 9.210 -2.912 1.00 0.00 N ATOM 588 CA CYS A 42 9.629 8.162 -2.381 1.00 0.00 C ATOM 589 C CYS A 42 10.019 7.172 -3.475 1.00 0.00 C ATOM 590 O CYS A 42 11.195 6.855 -3.647 1.00 0.00 O ATOM 591 CB CYS A 42 8.928 7.425 -1.237 1.00 0.00 C ATOM 592 SG CYS A 42 8.978 8.307 0.356 1.00 0.00 S ATOM 0 H CYS A 42 7.891 9.334 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 42 10.536 8.631 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.887 7.254 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.390 6.446 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 42 10.191 8.711 0.590 1.00 0.00 H new ATOM 597 N GLN A 43 9.023 6.688 -4.210 1.00 0.00 N ATOM 598 CA GLN A 43 9.262 5.735 -5.286 1.00 0.00 C ATOM 599 C GLN A 43 10.222 6.311 -6.322 1.00 0.00 C ATOM 600 O GLN A 43 10.748 5.587 -7.166 1.00 0.00 O ATOM 601 CB GLN A 43 7.942 5.349 -5.956 1.00 0.00 C ATOM 602 CG GLN A 43 8.096 4.299 -7.045 1.00 0.00 C ATOM 603 CD GLN A 43 6.805 4.043 -7.797 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.730 4.461 -7.367 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.904 3.353 -8.927 1.00 0.00 N ATOM 0 H GLN A 43 8.043 6.940 -4.080 1.00 0.00 H new ATOM 0 HA GLN A 43 9.717 4.844 -4.853 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.255 4.975 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.488 6.242 -6.385 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.864 4.621 -7.748 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.443 3.367 -6.599 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.816 3.026 -9.246 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.068 3.150 -9.476 1.00 0.00 H new ATOM 614 N VAL A 44 10.445 7.620 -6.250 1.00 0.00 N ATOM 615 CA VAL A 44 11.342 8.294 -7.181 1.00 0.00 C ATOM 616 C VAL A 44 12.719 8.505 -6.561 1.00 0.00 C ATOM 617 O VAL A 44 13.740 8.411 -7.243 1.00 0.00 O ATOM 618 CB VAL A 44 10.775 9.657 -7.620 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.660 10.287 -8.684 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.348 9.502 -8.124 1.00 0.00 C ATOM 0 H VAL A 44 10.017 8.234 -5.557 1.00 0.00 H new ATOM 0 HA VAL A 44 11.434 7.649 -8.055 1.00 0.00 H new ATOM 0 HB VAL A 44 10.761 10.321 -6.755 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.243 11.249 -8.981 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.663 10.435 -8.283 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.710 9.629 -9.552 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.963 10.475 -8.430 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.335 8.822 -8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.723 9.098 -7.328 1.00 0.00 H new ATOM 630 N LYS A 45 12.741 8.790 -5.264 1.00 0.00 N ATOM 631 CA LYS A 45 13.992 9.013 -4.550 1.00 0.00 C ATOM 632 C LYS A 45 14.786 7.716 -4.426 1.00 0.00 C ATOM 633 O LYS A 45 15.984 7.681 -4.711 1.00 0.00 O ATOM 634 CB LYS A 45 13.714 9.587 -3.159 1.00 0.00 C ATOM 635 CG LYS A 45 12.964 10.908 -3.185 1.00 0.00 C ATOM 636 CD LYS A 45 12.677 11.414 -1.781 1.00 0.00 C ATOM 637 CE LYS A 45 11.433 12.288 -1.747 1.00 0.00 C ATOM 638 NZ LYS A 45 11.166 12.819 -0.382 1.00 0.00 N ATOM 0 H LYS A 45 11.905 8.872 -4.685 1.00 0.00 H new ATOM 0 HA LYS A 45 14.584 9.729 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.137 8.862 -2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.661 9.726 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.550 11.650 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.026 10.785 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.546 10.567 -1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.532 11.982 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.553 13.118 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.574 11.710 -2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.417 13.539 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.860 12.043 0.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.034 13.246 0.000 1.00 0.00 H new ATOM 652 N HIS A 46 14.112 6.653 -4.001 1.00 0.00 N ATOM 653 CA HIS A 46 14.755 5.353 -3.843 1.00 0.00 C ATOM 654 C HIS A 46 15.011 4.704 -5.200 1.00 0.00 C ATOM 655 O HIS A 46 15.680 3.675 -5.290 1.00 0.00 O ATOM 656 CB HIS A 46 13.889 4.434 -2.980 1.00 0.00 C ATOM 657 CG HIS A 46 14.432 3.044 -2.855 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.842 1.949 -3.450 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.519 2.574 -2.199 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.541 0.865 -3.164 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.564 1.217 -2.407 1.00 0.00 N ATOM 0 H HIS A 46 13.121 6.666 -3.760 1.00 0.00 H new ATOM 0 HA HIS A 46 15.714 5.507 -3.348 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.792 4.868 -1.985 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.887 4.387 -3.406 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.220 3.157 -1.620 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.314 -0.138 -3.493 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.273 0.584 -2.037 1.00 0.00 H new ATOM 669 N TRP A 47 14.473 5.312 -6.251 1.00 0.00 N ATOM 670 CA TRP A 47 14.643 4.793 -7.603 1.00 0.00 C ATOM 671 C TRP A 47 16.068 4.294 -7.820 1.00 0.00 C ATOM 672 O TRP A 47 16.287 3.114 -8.093 1.00 0.00 O ATOM 673 CB TRP A 47 14.305 5.872 -8.633 1.00 0.00 C ATOM 674 CG TRP A 47 14.340 5.376 -10.047 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.169 5.802 -11.045 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.507 4.363 -10.620 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.902 5.114 -12.204 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.887 4.225 -11.969 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.479 3.556 -10.124 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.274 3.315 -12.826 1.00 0.00 C ATOM 681 CZ3 TRP A 47 11.871 2.654 -10.976 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.270 2.538 -12.314 1.00 0.00 C ATOM 0 H TRP A 47 13.916 6.164 -6.193 1.00 0.00 H new ATOM 0 HA TRP A 47 13.960 3.953 -7.731 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.313 6.270 -8.420 1.00 0.00 H new ATOM 0 HB3 TRP A 47 15.009 6.698 -8.528 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.924 6.567 -10.939 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.382 5.244 -13.095 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.166 3.636 -9.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.580 3.225 -13.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.074 2.027 -10.604 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.776 1.822 -12.954 1.00 0.00 H new ATOM 693 N GLU A 48 17.033 5.200 -7.697 1.00 0.00 N ATOM 694 CA GLU A 48 18.436 4.850 -7.880 1.00 0.00 C ATOM 695 C GLU A 48 18.721 3.448 -7.350 1.00 0.00 C ATOM 696 O GLU A 48 19.420 2.661 -7.988 1.00 0.00 O ATOM 697 CB GLU A 48 19.335 5.867 -7.174 1.00 0.00 C ATOM 698 CG GLU A 48 20.819 5.606 -7.367 1.00 0.00 C ATOM 699 CD GLU A 48 21.685 6.716 -6.803 1.00 0.00 C ATOM 700 OE1 GLU A 48 22.022 6.652 -5.602 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.026 7.647 -7.562 1.00 0.00 O ATOM 0 H GLU A 48 16.869 6.181 -7.472 1.00 0.00 H new ATOM 0 HA GLU A 48 18.651 4.866 -8.948 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.099 6.865 -7.543 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.109 5.860 -6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.084 4.664 -6.887 1.00 0.00 H new ATOM 0 HG3 GLU A 48 21.029 5.492 -8.431 1.00 0.00 H new ATOM 708 N LYS A 49 18.175 3.143 -6.178 1.00 0.00 N ATOM 709 CA LYS A 49 18.369 1.837 -5.560 1.00 0.00 C ATOM 710 C LYS A 49 17.355 0.828 -6.092 1.00 0.00 C ATOM 711 O LYS A 49 17.643 -0.366 -6.183 1.00 0.00 O ATOM 712 CB LYS A 49 18.245 1.946 -4.039 1.00 0.00 C ATOM 713 CG LYS A 49 19.429 2.633 -3.380 1.00 0.00 C ATOM 714 CD LYS A 49 19.234 4.139 -3.315 1.00 0.00 C ATOM 715 CE LYS A 49 18.273 4.529 -2.203 1.00 0.00 C ATOM 716 NZ LYS A 49 18.592 5.870 -1.639 1.00 0.00 N ATOM 0 H LYS A 49 17.594 3.783 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 49 19.370 1.488 -5.813 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.335 2.495 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.136 0.946 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 49 19.565 2.239 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 49 20.338 2.407 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 49 20.196 4.625 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.852 4.499 -4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 49 17.253 4.530 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 49 18.313 3.782 -1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 17.914 6.099 -0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.556 5.862 -1.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 18.529 6.587 -2.390 1.00 0.00 H new ATOM 730 N HIS A 50 16.170 1.316 -6.442 1.00 0.00 N ATOM 731 CA HIS A 50 15.114 0.456 -6.967 1.00 0.00 C ATOM 732 C HIS A 50 15.385 0.092 -8.424 1.00 0.00 C ATOM 733 O HIS A 50 15.585 -1.076 -8.755 1.00 0.00 O ATOM 734 CB HIS A 50 13.757 1.148 -6.846 1.00 0.00 C ATOM 735 CG HIS A 50 12.600 0.264 -7.198 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.472 -1.028 -6.734 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.514 0.493 -7.973 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.358 -1.556 -7.209 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.758 -0.653 -7.964 1.00 0.00 N ATOM 0 H HIS A 50 15.916 2.301 -6.372 1.00 0.00 H new ATOM 0 HA HIS A 50 15.099 -0.461 -6.378 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.631 1.507 -5.825 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.746 2.023 -7.495 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.285 1.407 -8.500 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.999 -2.556 -7.013 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.876 -0.786 -8.460 1.00 0.00 H new ATOM 747 N GLY A 51 15.389 1.101 -9.291 1.00 0.00 N ATOM 748 CA GLY A 51 15.635 0.865 -10.701 1.00 0.00 C ATOM 749 C GLY A 51 16.576 -0.299 -10.940 1.00 0.00 C ATOM 750 O GLY A 51 16.417 -1.049 -11.903 1.00 0.00 O ATOM 0 H GLY A 51 15.226 2.077 -9.041 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.688 0.671 -11.204 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.055 1.766 -11.149 1.00 0.00 H new ATOM 754 N LYS A 52 17.561 -0.451 -10.061 1.00 0.00 N ATOM 755 CA LYS A 52 18.532 -1.532 -10.179 1.00 0.00 C ATOM 756 C LYS A 52 17.835 -2.865 -10.434 1.00 0.00 C ATOM 757 O LYS A 52 18.139 -3.562 -11.402 1.00 0.00 O ATOM 758 CB LYS A 52 19.382 -1.623 -8.910 1.00 0.00 C ATOM 759 CG LYS A 52 20.285 -0.422 -8.695 1.00 0.00 C ATOM 760 CD LYS A 52 21.435 -0.749 -7.757 1.00 0.00 C ATOM 761 CE LYS A 52 22.119 0.513 -7.253 1.00 0.00 C ATOM 762 NZ LYS A 52 23.161 0.995 -8.202 1.00 0.00 N ATOM 0 H LYS A 52 17.708 0.161 -9.259 1.00 0.00 H new ATOM 0 HA LYS A 52 19.180 -1.313 -11.028 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.723 -1.730 -8.048 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.994 -2.524 -8.957 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.681 -0.087 -9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.703 0.403 -8.284 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.063 -1.325 -6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.161 -1.376 -8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.374 1.295 -7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.574 0.317 -6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.604 1.856 -7.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.885 0.259 -8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.722 1.207 -9.121 1.00 0.00 H new ATOM 776 N THR A 53 16.896 -3.213 -9.559 1.00 0.00 N ATOM 777 CA THR A 53 16.155 -4.462 -9.690 1.00 0.00 C ATOM 778 C THR A 53 14.752 -4.214 -10.231 1.00 0.00 C ATOM 779 O THR A 53 14.012 -5.155 -10.519 1.00 0.00 O ATOM 780 CB THR A 53 16.051 -5.196 -8.340 1.00 0.00 C ATOM 781 OG1 THR A 53 15.173 -4.484 -7.461 1.00 0.00 O ATOM 782 CG2 THR A 53 17.420 -5.337 -7.693 1.00 0.00 C ATOM 0 H THR A 53 16.631 -2.648 -8.752 1.00 0.00 H new ATOM 0 HA THR A 53 16.707 -5.086 -10.393 1.00 0.00 H new ATOM 0 HB THR A 53 15.650 -6.193 -8.524 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.111 -4.958 -6.606 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.321 -5.858 -6.741 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.077 -5.906 -8.351 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.845 -4.348 -7.522 1.00 0.00 H new ATOM 790 N CYS A 54 14.391 -2.943 -10.368 1.00 0.00 N ATOM 791 CA CYS A 54 13.076 -2.571 -10.875 1.00 0.00 C ATOM 792 C CYS A 54 12.746 -3.343 -12.149 1.00 0.00 C ATOM 793 O CYS A 54 13.622 -3.953 -12.762 1.00 0.00 O ATOM 794 CB CYS A 54 13.018 -1.067 -11.148 1.00 0.00 C ATOM 795 SG CYS A 54 11.347 -0.442 -11.518 1.00 0.00 S ATOM 0 H CYS A 54 14.992 -2.152 -10.135 1.00 0.00 H new ATOM 0 HA CYS A 54 12.337 -2.824 -10.115 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.409 -0.536 -10.280 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.675 -0.835 -11.986 1.00 0.00 H new ATOM 0 HG CYS A 54 11.386 0.851 -11.648 1.00 0.00 H new