USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 34 SER OG : rot -7:sc= 0.281 USER MOD Set 1.2: A 37 GLN : amide:sc= 0.279 K(o=0.085,f=-1.8!) USER MOD Set 1.3: A 44 HIS : no HD1:sc= -0.475 K(o=0.085,f=-1.5) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0.545 K(o=0.54,f=-1.3!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -152:sc= -0.398 (180deg=-1.61) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 155:sc= -0.128 (180deg=-0.766) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -41:sc=6.12e-05 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.0569 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00116 USER MOD Single : A 46 THR OG1 : rot -160:sc= -0.0719 USER MOD Single : A 49 TYR OH : rot -92:sc= 0.524 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -142:sc= 0.116 (180deg=-1.67!) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.352 -7.919 -1.240 1.00 0.00 N ATOM 184 CA TYR A 14 -5.252 -6.776 -2.143 1.00 0.00 C ATOM 185 C TYR A 14 -4.312 -7.119 -3.302 1.00 0.00 C ATOM 186 O TYR A 14 -3.385 -7.918 -3.138 1.00 0.00 O ATOM 187 CB TYR A 14 -4.778 -5.535 -1.364 1.00 0.00 C ATOM 188 CG TYR A 14 -3.357 -5.562 -0.801 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.283 -5.123 -1.594 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.100 -5.926 0.537 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.970 -5.102 -1.104 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.789 -5.900 1.051 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.718 -5.486 0.227 1.00 0.00 C ATOM 194 OH TYR A 14 0.563 -5.491 0.684 1.00 0.00 O ATOM 0 HA TYR A 14 -6.230 -6.545 -2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.864 -4.670 -2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.467 -5.374 -0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.474 -4.794 -2.605 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.918 -6.228 1.175 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.156 -4.793 -1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.602 -6.196 2.073 1.00 0.00 H new ATOM 0 HH TYR A 14 0.575 -5.778 1.621 1.00 0.00 H new ATOM 204 N ASN A 15 -4.501 -6.505 -4.472 1.00 0.00 N ATOM 205 CA ASN A 15 -3.527 -6.579 -5.566 1.00 0.00 C ATOM 206 C ASN A 15 -2.524 -5.449 -5.409 1.00 0.00 C ATOM 207 O ASN A 15 -2.867 -4.417 -4.836 1.00 0.00 O ATOM 208 CB ASN A 15 -4.200 -6.461 -6.946 1.00 0.00 C ATOM 209 CG ASN A 15 -4.966 -7.711 -7.346 1.00 0.00 C ATOM 210 OD1 ASN A 15 -4.747 -8.792 -6.797 1.00 0.00 O ATOM 211 ND2 ASN A 15 -5.875 -7.584 -8.291 1.00 0.00 N ATOM 0 H ASN A 15 -5.327 -5.946 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.035 -7.550 -5.514 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.882 -5.611 -6.939 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.439 -6.253 -7.698 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.420 -8.394 -8.587 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.034 -6.676 -8.727 1.00 0.00 H new ATOM 218 N SER A 16 -1.333 -5.577 -5.999 1.00 0.00 N ATOM 219 CA SER A 16 -0.381 -4.467 -6.058 1.00 0.00 C ATOM 220 C SER A 16 -1.011 -3.206 -6.678 1.00 0.00 C ATOM 221 O SER A 16 -0.568 -2.095 -6.390 1.00 0.00 O ATOM 222 CB SER A 16 0.866 -4.888 -6.843 1.00 0.00 C ATOM 223 OG SER A 16 1.420 -6.099 -6.348 1.00 0.00 O ATOM 0 H SER A 16 -1.006 -6.436 -6.441 1.00 0.00 H new ATOM 0 HA SER A 16 -0.094 -4.217 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.609 -5.010 -7.895 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.614 -4.097 -6.787 1.00 0.00 H new ATOM 0 HG SER A 16 2.212 -6.336 -6.875 1.00 0.00 H new ATOM 229 N GLU A 17 -2.047 -3.378 -7.502 1.00 0.00 N ATOM 230 CA GLU A 17 -2.897 -2.343 -8.070 1.00 0.00 C ATOM 231 C GLU A 17 -3.577 -1.545 -6.956 1.00 0.00 C ATOM 232 O GLU A 17 -3.308 -0.356 -6.819 1.00 0.00 O ATOM 233 CB GLU A 17 -3.971 -2.978 -8.967 1.00 0.00 C ATOM 234 CG GLU A 17 -3.443 -4.020 -9.951 1.00 0.00 C ATOM 235 CD GLU A 17 -4.633 -4.616 -10.688 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.020 -4.061 -11.743 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.242 -5.579 -10.175 1.00 0.00 O ATOM 0 H GLU A 17 -2.329 -4.310 -7.807 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.276 -1.673 -8.664 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.725 -3.445 -8.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.471 -2.188 -9.528 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.749 -3.562 -10.656 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.893 -4.799 -9.423 1.00 0.00 H new ATOM 244 N ILE A 18 -4.418 -2.231 -6.169 1.00 0.00 N ATOM 245 CA ILE A 18 -5.252 -1.741 -5.071 1.00 0.00 C ATOM 246 C ILE A 18 -4.409 -0.958 -4.075 1.00 0.00 C ATOM 247 O ILE A 18 -4.867 0.021 -3.491 1.00 0.00 O ATOM 248 CB ILE A 18 -5.913 -2.960 -4.373 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.007 -3.625 -5.226 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.439 -2.654 -2.962 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.358 -2.925 -5.090 1.00 0.00 C ATOM 0 H ILE A 18 -4.540 -3.235 -6.300 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.021 -1.074 -5.461 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.099 -3.676 -4.262 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.702 -3.619 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.110 -4.669 -4.930 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.887 -3.553 -2.538 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.614 -2.326 -2.329 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.190 -1.866 -3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.095 -3.433 -5.712 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.680 -2.954 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.265 -1.888 -5.412 1.00 0.00 H new ATOM 263 N LEU A 19 -3.197 -1.436 -3.811 1.00 0.00 N ATOM 264 CA LEU A 19 -2.353 -0.806 -2.823 1.00 0.00 C ATOM 265 C LEU A 19 -2.017 0.628 -3.261 1.00 0.00 C ATOM 266 O LEU A 19 -2.039 1.522 -2.418 1.00 0.00 O ATOM 267 CB LEU A 19 -1.119 -1.690 -2.618 1.00 0.00 C ATOM 268 CG LEU A 19 -0.048 -1.045 -1.733 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.620 -0.691 -0.356 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.115 -2.025 -1.560 1.00 0.00 C ATOM 0 H LEU A 19 -2.787 -2.251 -4.267 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.859 -0.714 -1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.428 -2.635 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.684 -1.924 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 19 0.297 -0.129 -2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.159 -0.234 0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.446 0.010 -0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.980 -1.597 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.882 -1.573 -0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.753 -2.940 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.540 -2.262 -2.536 1.00 0.00 H new ATOM 282 N GLU A 20 -1.779 0.874 -4.559 1.00 0.00 N ATOM 283 CA GLU A 20 -1.486 2.221 -5.058 1.00 0.00 C ATOM 284 C GLU A 20 -2.671 3.163 -4.803 1.00 0.00 C ATOM 285 O GLU A 20 -2.493 4.371 -4.630 1.00 0.00 O ATOM 286 CB GLU A 20 -1.233 2.238 -6.580 1.00 0.00 C ATOM 287 CG GLU A 20 -0.152 1.323 -7.154 1.00 0.00 C ATOM 288 CD GLU A 20 1.251 1.865 -6.921 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.724 1.764 -5.771 1.00 0.00 O ATOM 290 OE2 GLU A 20 1.919 2.308 -7.886 1.00 0.00 O ATOM 0 H GLU A 20 -1.785 0.154 -5.281 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.592 2.547 -4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.172 1.990 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.984 3.261 -6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.237 0.336 -6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.317 1.197 -8.224 1.00 0.00 H new ATOM 297 N GLU A 21 -3.889 2.622 -4.838 1.00 0.00 N ATOM 298 CA GLU A 21 -5.148 3.319 -4.656 1.00 0.00 C ATOM 299 C GLU A 21 -5.275 3.777 -3.213 1.00 0.00 C ATOM 300 O GLU A 21 -5.398 4.971 -2.947 1.00 0.00 O ATOM 301 CB GLU A 21 -6.297 2.398 -5.027 1.00 0.00 C ATOM 302 CG GLU A 21 -6.258 1.748 -6.414 1.00 0.00 C ATOM 303 CD GLU A 21 -6.702 2.692 -7.524 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.337 3.888 -7.532 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.486 2.244 -8.390 1.00 0.00 O ATOM 0 H GLU A 21 -4.023 1.625 -5.005 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.179 4.196 -5.303 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.345 1.603 -4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.224 2.966 -4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.244 1.404 -6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.900 0.867 -6.415 1.00 0.00 H new ATOM 312 N ALA A 22 -5.180 2.825 -2.283 1.00 0.00 N ATOM 313 CA ALA A 22 -5.251 3.070 -0.847 1.00 0.00 C ATOM 314 C ALA A 22 -4.103 3.945 -0.349 1.00 0.00 C ATOM 315 O ALA A 22 -4.174 4.489 0.755 1.00 0.00 O ATOM 316 CB ALA A 22 -5.218 1.725 -0.135 1.00 0.00 C ATOM 0 H ALA A 22 -5.049 1.841 -2.516 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.175 3.608 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.270 1.882 0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.068 1.123 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.292 1.205 -0.382 1.00 0.00 H new ATOM 322 N ILE A 23 -3.055 4.093 -1.157 1.00 0.00 N ATOM 323 CA ILE A 23 -2.003 5.066 -0.898 1.00 0.00 C ATOM 324 C ILE A 23 -2.470 6.416 -1.433 1.00 0.00 C ATOM 325 O ILE A 23 -2.471 7.386 -0.676 1.00 0.00 O ATOM 326 CB ILE A 23 -0.683 4.543 -1.491 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.142 3.468 -0.524 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.389 5.627 -1.715 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.815 2.529 -1.248 1.00 0.00 C ATOM 0 H ILE A 23 -2.914 3.544 -2.005 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.805 5.209 0.164 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.899 4.146 -2.483 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.371 3.946 0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.971 2.898 -0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.285 5.171 -2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.007 6.379 -2.405 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.634 6.099 -0.763 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.186 1.778 -0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.291 2.036 -2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.654 3.100 -1.646 1.00 0.00 H new ATOM 341 N SER A 24 -2.905 6.476 -2.695 1.00 0.00 N ATOM 342 CA SER A 24 -3.449 7.677 -3.316 1.00 0.00 C ATOM 343 C SER A 24 -4.484 8.392 -2.450 1.00 0.00 C ATOM 344 O SER A 24 -4.346 9.599 -2.284 1.00 0.00 O ATOM 345 CB SER A 24 -4.024 7.358 -4.696 1.00 0.00 C ATOM 346 OG SER A 24 -2.990 7.458 -5.651 1.00 0.00 O ATOM 0 H SER A 24 -2.886 5.672 -3.322 1.00 0.00 H new ATOM 0 HA SER A 24 -2.614 8.369 -3.427 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.451 6.355 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.831 8.050 -4.938 1.00 0.00 H new ATOM 0 HG SER A 24 -3.346 7.254 -6.541 1.00 0.00 H new ATOM 352 N VAL A 25 -5.477 7.704 -1.877 1.00 0.00 N ATOM 353 CA VAL A 25 -6.441 8.332 -0.971 1.00 0.00 C ATOM 354 C VAL A 25 -5.713 9.086 0.148 1.00 0.00 C ATOM 355 O VAL A 25 -5.880 10.289 0.296 1.00 0.00 O ATOM 356 CB VAL A 25 -7.479 7.313 -0.434 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.763 7.351 -1.256 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.982 5.899 -0.315 1.00 0.00 C ATOM 0 H VAL A 25 -5.633 6.707 -2.026 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.014 9.067 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.679 7.640 0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.472 6.626 -0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.197 8.349 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.538 7.105 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.780 5.264 0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.671 5.539 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.133 5.868 0.368 1.00 0.00 H new ATOM 368 N VAL A 26 -4.899 8.402 0.936 1.00 0.00 N ATOM 369 CA VAL A 26 -4.163 8.940 2.073 1.00 0.00 C ATOM 370 C VAL A 26 -3.234 10.078 1.635 1.00 0.00 C ATOM 371 O VAL A 26 -3.210 11.112 2.305 1.00 0.00 O ATOM 372 CB VAL A 26 -3.418 7.792 2.788 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.663 8.284 4.029 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.406 6.706 3.247 1.00 0.00 C ATOM 0 H VAL A 26 -4.724 7.407 0.794 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.857 9.380 2.790 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.708 7.390 2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.153 7.444 4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.930 9.035 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.369 8.723 4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.861 5.906 3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.129 7.140 3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.929 6.301 2.381 1.00 0.00 H new ATOM 384 N MET A 27 -2.514 9.934 0.519 1.00 0.00 N ATOM 385 CA MET A 27 -1.656 10.974 -0.040 1.00 0.00 C ATOM 386 C MET A 27 -2.470 12.227 -0.368 1.00 0.00 C ATOM 387 O MET A 27 -2.154 13.317 0.116 1.00 0.00 O ATOM 388 CB MET A 27 -0.946 10.452 -1.292 1.00 0.00 C ATOM 389 CG MET A 27 0.150 9.454 -0.932 1.00 0.00 C ATOM 390 SD MET A 27 1.188 9.040 -2.351 1.00 0.00 S ATOM 391 CE MET A 27 2.693 8.651 -1.438 1.00 0.00 C ATOM 0 H MET A 27 -2.513 9.074 -0.029 1.00 0.00 H new ATOM 0 HA MET A 27 -0.905 11.242 0.703 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.671 9.976 -1.952 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.514 11.288 -1.842 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.771 9.870 -0.138 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.304 8.545 -0.538 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.561 8.850 -2.066 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.745 9.269 -0.542 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.684 7.599 -1.153 1.00 0.00 H new ATOM 401 N SER A 28 -3.554 12.072 -1.128 1.00 0.00 N ATOM 402 CA SER A 28 -4.567 13.081 -1.400 1.00 0.00 C ATOM 403 C SER A 28 -5.400 13.446 -0.162 1.00 0.00 C ATOM 404 O SER A 28 -6.425 14.108 -0.309 1.00 0.00 O ATOM 405 CB SER A 28 -5.478 12.579 -2.526 1.00 0.00 C ATOM 406 OG SER A 28 -4.770 12.416 -3.743 1.00 0.00 O ATOM 0 H SER A 28 -3.756 11.188 -1.595 1.00 0.00 H new ATOM 0 HA SER A 28 -4.053 13.994 -1.701 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.925 11.628 -2.235 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.296 13.284 -2.673 1.00 0.00 H new ATOM 0 HG SER A 28 -5.382 12.093 -4.437 1.00 0.00 H new ATOM 412 N GLY A 29 -5.018 13.017 1.048 1.00 0.00 N ATOM 413 CA GLY A 29 -5.631 13.467 2.287 1.00 0.00 C ATOM 414 C GLY A 29 -7.061 12.980 2.475 1.00 0.00 C ATOM 415 O GLY A 29 -7.744 13.441 3.394 1.00 0.00 O ATOM 0 H GLY A 29 -4.267 12.341 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.026 13.124 3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.622 14.557 2.312 1.00 0.00 H new ATOM 419 N LYS A 30 -7.522 12.031 1.655 1.00 0.00 N ATOM 420 CA LYS A 30 -8.911 11.586 1.627 1.00 0.00 C ATOM 421 C LYS A 30 -9.292 10.961 2.954 1.00 0.00 C ATOM 422 O LYS A 30 -10.451 11.028 3.361 1.00 0.00 O ATOM 423 CB LYS A 30 -9.094 10.587 0.474 1.00 0.00 C ATOM 424 CG LYS A 30 -8.831 11.185 -0.919 1.00 0.00 C ATOM 425 CD LYS A 30 -9.635 12.450 -1.215 1.00 0.00 C ATOM 426 CE LYS A 30 -9.420 12.803 -2.686 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.027 14.101 -3.023 1.00 0.00 N ATOM 0 H LYS A 30 -6.928 11.545 0.983 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.567 12.441 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.422 9.743 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.111 10.195 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.769 11.412 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.063 10.435 -1.675 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.693 12.287 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.310 13.269 -0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.352 12.832 -2.902 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.851 12.024 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.863 14.310 -4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.050 14.064 -2.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.598 14.847 -2.439 1.00 0.00 H new ATOM 441 N MET A 31 -8.319 10.365 3.640 1.00 0.00 N ATOM 442 CA MET A 31 -8.501 9.722 4.919 1.00 0.00 C ATOM 443 C MET A 31 -7.151 9.462 5.580 1.00 0.00 C ATOM 444 O MET A 31 -6.107 9.686 4.964 1.00 0.00 O ATOM 445 CB MET A 31 -9.231 8.405 4.691 1.00 0.00 C ATOM 446 CG MET A 31 -8.505 7.417 3.799 1.00 0.00 C ATOM 447 SD MET A 31 -9.609 6.181 3.083 1.00 0.00 S ATOM 448 CE MET A 31 -10.567 7.176 1.954 1.00 0.00 C ATOM 0 H MET A 31 -7.357 10.320 3.303 1.00 0.00 H new ATOM 0 HA MET A 31 -9.082 10.367 5.578 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.411 7.935 5.658 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.206 8.618 4.253 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.004 7.959 2.997 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.730 6.914 4.377 1.00 0.00 H new ATOM 0 HE1 MET A 31 -10.953 6.547 1.152 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.400 7.633 2.489 1.00 0.00 H new ATOM 0 HE3 MET A 31 -9.935 7.957 1.531 1.00 0.00 H new ATOM 458 N SER A 32 -7.199 8.948 6.809 1.00 0.00 N ATOM 459 CA SER A 32 -6.036 8.510 7.563 1.00 0.00 C ATOM 460 C SER A 32 -5.708 7.059 7.201 1.00 0.00 C ATOM 461 O SER A 32 -6.498 6.378 6.546 1.00 0.00 O ATOM 462 CB SER A 32 -6.313 8.673 9.063 1.00 0.00 C ATOM 463 OG SER A 32 -6.706 10.004 9.365 1.00 0.00 O ATOM 0 H SER A 32 -8.075 8.824 7.317 1.00 0.00 H new ATOM 0 HA SER A 32 -5.169 9.121 7.311 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.097 7.980 9.369 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.420 8.416 9.632 1.00 0.00 H new ATOM 0 HG SER A 32 -6.879 10.084 10.326 1.00 0.00 H new ATOM 469 N VAL A 33 -4.558 6.569 7.654 1.00 0.00 N ATOM 470 CA VAL A 33 -4.070 5.228 7.377 1.00 0.00 C ATOM 471 C VAL A 33 -5.066 4.180 7.869 1.00 0.00 C ATOM 472 O VAL A 33 -5.485 3.353 7.065 1.00 0.00 O ATOM 473 CB VAL A 33 -2.647 5.052 7.944 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.039 3.684 7.615 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.721 6.129 7.367 1.00 0.00 C ATOM 0 H VAL A 33 -3.924 7.112 8.240 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.991 5.079 6.300 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.735 5.138 9.027 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.037 3.619 8.040 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.664 2.897 8.037 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.983 3.562 6.533 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.717 6.000 7.771 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.690 6.038 6.281 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.097 7.116 7.638 1.00 0.00 H new ATOM 485 N SER A 34 -5.496 4.226 9.137 1.00 0.00 N ATOM 486 CA SER A 34 -6.428 3.216 9.660 1.00 0.00 C ATOM 487 C SER A 34 -7.751 3.209 8.895 1.00 0.00 C ATOM 488 O SER A 34 -8.362 2.157 8.701 1.00 0.00 O ATOM 489 CB SER A 34 -6.682 3.442 11.157 1.00 0.00 C ATOM 490 OG SER A 34 -6.654 2.199 11.825 1.00 0.00 O ATOM 0 H SER A 34 -5.219 4.940 9.811 1.00 0.00 H new ATOM 0 HA SER A 34 -5.961 2.241 9.520 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.924 4.108 11.570 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.647 3.927 11.305 1.00 0.00 H new ATOM 0 HG SER A 34 -6.598 1.475 11.167 1.00 0.00 H new ATOM 496 N LYS A 35 -8.180 4.383 8.434 1.00 0.00 N ATOM 497 CA LYS A 35 -9.371 4.529 7.633 1.00 0.00 C ATOM 498 C LYS A 35 -9.185 3.780 6.317 1.00 0.00 C ATOM 499 O LYS A 35 -9.807 2.735 6.166 1.00 0.00 O ATOM 500 CB LYS A 35 -9.746 6.002 7.542 1.00 0.00 C ATOM 501 CG LYS A 35 -11.003 6.207 6.693 1.00 0.00 C ATOM 502 CD LYS A 35 -11.820 7.405 7.160 1.00 0.00 C ATOM 503 CE LYS A 35 -12.707 7.929 6.028 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.680 8.920 6.524 1.00 0.00 N ATOM 0 H LYS A 35 -7.697 5.263 8.614 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.244 4.062 8.090 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.913 6.399 8.543 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.918 6.564 7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.717 6.348 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.620 5.309 6.736 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.438 7.120 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.152 8.196 7.502 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.085 8.382 5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.237 7.097 5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.266 9.256 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.288 8.479 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.172 9.724 6.945 1.00 0.00 H new ATOM 518 N ALA A 36 -8.339 4.249 5.396 1.00 0.00 N ATOM 519 CA ALA A 36 -8.055 3.568 4.135 1.00 0.00 C ATOM 520 C ALA A 36 -7.686 2.101 4.288 1.00 0.00 C ATOM 521 O ALA A 36 -8.201 1.298 3.519 1.00 0.00 O ATOM 522 CB ALA A 36 -6.914 4.281 3.404 1.00 0.00 C ATOM 0 H ALA A 36 -7.827 5.124 5.509 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.984 3.607 3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.707 3.768 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.202 5.312 3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.020 4.271 4.027 1.00 0.00 H new ATOM 528 N GLN A 37 -6.879 1.710 5.273 1.00 0.00 N ATOM 529 CA GLN A 37 -6.635 0.317 5.602 1.00 0.00 C ATOM 530 C GLN A 37 -7.956 -0.443 5.579 1.00 0.00 C ATOM 531 O GLN A 37 -8.085 -1.429 4.851 1.00 0.00 O ATOM 532 CB GLN A 37 -5.907 0.256 6.957 1.00 0.00 C ATOM 533 CG GLN A 37 -6.104 -1.070 7.713 1.00 0.00 C ATOM 534 CD GLN A 37 -6.712 -1.006 9.112 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.379 -0.180 9.959 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.590 -1.947 9.406 1.00 0.00 N ATOM 0 H GLN A 37 -6.372 2.364 5.869 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.990 -0.167 4.869 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.841 0.414 6.793 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.258 1.076 7.584 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.736 -1.714 7.102 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.133 -1.559 7.791 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.862 -2.630 8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.996 -1.991 10.341 1.00 0.00 H new ATOM 545 N SER A 38 -8.922 0.019 6.368 1.00 0.00 N ATOM 546 CA SER A 38 -10.168 -0.686 6.543 1.00 0.00 C ATOM 547 C SER A 38 -11.112 -0.496 5.334 1.00 0.00 C ATOM 548 O SER A 38 -12.154 -1.151 5.280 1.00 0.00 O ATOM 549 CB SER A 38 -10.825 -0.158 7.819 1.00 0.00 C ATOM 550 OG SER A 38 -11.764 -1.068 8.367 1.00 0.00 O ATOM 0 H SER A 38 -8.855 0.888 6.897 1.00 0.00 H new ATOM 0 HA SER A 38 -9.971 -1.755 6.620 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.054 0.052 8.560 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.324 0.786 7.602 1.00 0.00 H new ATOM 0 HG SER A 38 -12.294 -1.466 7.645 1.00 0.00 H new ATOM 556 N ILE A 39 -10.811 0.416 4.397 1.00 0.00 N ATOM 557 CA ILE A 39 -11.590 0.626 3.173 1.00 0.00 C ATOM 558 C ILE A 39 -11.084 -0.309 2.066 1.00 0.00 C ATOM 559 O ILE A 39 -11.881 -0.855 1.301 1.00 0.00 O ATOM 560 CB ILE A 39 -11.625 2.124 2.759 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.335 2.918 3.874 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.333 2.329 1.407 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.780 4.342 3.546 1.00 0.00 C ATOM 0 H ILE A 39 -10.006 1.037 4.472 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.631 0.364 3.362 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.604 2.483 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.214 2.353 4.183 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.667 2.963 4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.336 3.389 1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.805 1.773 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.360 1.970 1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.264 4.782 4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.911 4.941 3.272 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.483 4.321 2.713 1.00 0.00 H new ATOM 575 N TYR A 40 -9.771 -0.514 1.983 1.00 0.00 N ATOM 576 CA TYR A 40 -9.098 -1.175 0.867 1.00 0.00 C ATOM 577 C TYR A 40 -8.659 -2.603 1.212 1.00 0.00 C ATOM 578 O TYR A 40 -8.387 -3.399 0.313 1.00 0.00 O ATOM 579 CB TYR A 40 -7.920 -0.295 0.429 1.00 0.00 C ATOM 580 CG TYR A 40 -8.336 0.978 -0.306 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.768 2.104 0.418 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.178 1.100 -1.698 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.123 3.299 -0.216 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.522 2.299 -2.345 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.060 3.378 -1.616 1.00 0.00 C ATOM 586 OH TYR A 40 -9.481 4.522 -2.209 1.00 0.00 O ATOM 0 H TYR A 40 -9.126 -0.215 2.714 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.797 -1.286 0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.338 -0.021 1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.265 -0.878 -0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.827 2.044 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.791 0.270 -2.271 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.442 4.152 0.365 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.373 2.394 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.382 4.442 -3.181 1.00 0.00 H new ATOM 596 N GLY A 41 -8.635 -2.963 2.498 1.00 0.00 N ATOM 597 CA GLY A 41 -8.354 -4.320 2.964 1.00 0.00 C ATOM 598 C GLY A 41 -6.873 -4.521 3.276 1.00 0.00 C ATOM 599 O GLY A 41 -6.411 -5.653 3.411 1.00 0.00 O ATOM 0 H GLY A 41 -8.814 -2.306 3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.944 -4.526 3.857 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.665 -5.036 2.204 1.00 0.00 H new ATOM 603 N ILE A 42 -6.109 -3.442 3.415 1.00 0.00 N ATOM 604 CA ILE A 42 -4.659 -3.473 3.557 1.00 0.00 C ATOM 605 C ILE A 42 -4.381 -3.576 5.067 1.00 0.00 C ATOM 606 O ILE A 42 -5.232 -3.174 5.860 1.00 0.00 O ATOM 607 CB ILE A 42 -4.078 -2.172 2.935 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.676 -1.741 1.580 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.549 -2.270 2.779 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.522 -2.751 0.460 1.00 0.00 C ATOM 0 H ILE A 42 -6.493 -2.497 3.432 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.191 -4.313 3.043 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.365 -1.403 3.653 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.737 -1.533 1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.206 -0.807 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.168 -1.347 2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.093 -2.424 3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.303 -3.109 2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.974 -2.357 -0.450 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.463 -2.943 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.018 -3.681 0.738 1.00 0.00 H new ATOM 622 N PRO A 43 -3.254 -4.143 5.523 1.00 0.00 N ATOM 623 CA PRO A 43 -2.787 -3.941 6.892 1.00 0.00 C ATOM 624 C PRO A 43 -2.489 -2.461 7.139 1.00 0.00 C ATOM 625 O PRO A 43 -1.979 -1.791 6.239 1.00 0.00 O ATOM 626 CB PRO A 43 -1.494 -4.745 7.006 1.00 0.00 C ATOM 627 CG PRO A 43 -1.553 -5.747 5.851 1.00 0.00 C ATOM 628 CD PRO A 43 -2.378 -5.035 4.790 1.00 0.00 C ATOM 0 HA PRO A 43 -3.536 -4.255 7.619 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.619 -4.100 6.926 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.428 -5.254 7.968 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.556 -5.992 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.019 -6.683 6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.740 -4.482 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.950 -5.746 4.194 1.00 0.00 H new ATOM 636 N HIS A 44 -2.700 -1.968 8.362 1.00 0.00 N ATOM 637 CA HIS A 44 -2.339 -0.597 8.710 1.00 0.00 C ATOM 638 C HIS A 44 -0.830 -0.451 8.615 1.00 0.00 C ATOM 639 O HIS A 44 -0.358 0.470 7.968 1.00 0.00 O ATOM 640 CB HIS A 44 -2.827 -0.244 10.119 1.00 0.00 C ATOM 641 CG HIS A 44 -2.650 1.206 10.520 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.663 2.065 10.889 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.462 1.874 10.692 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.103 3.229 11.252 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.763 3.153 11.179 1.00 0.00 N ATOM 0 H HIS A 44 -3.119 -2.500 9.125 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.820 0.091 8.015 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.884 -0.498 10.194 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.297 -0.870 10.837 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.475 1.484 10.489 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.653 4.106 11.560 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.096 3.883 11.429 1.00 0.00 H new ATOM 653 N SER A 45 -0.084 -1.355 9.251 1.00 0.00 N ATOM 654 CA SER A 45 1.366 -1.270 9.376 1.00 0.00 C ATOM 655 C SER A 45 2.021 -1.238 7.987 1.00 0.00 C ATOM 656 O SER A 45 2.910 -0.425 7.727 1.00 0.00 O ATOM 657 CB SER A 45 1.887 -2.455 10.203 1.00 0.00 C ATOM 658 OG SER A 45 1.111 -2.736 11.364 1.00 0.00 O ATOM 0 H SER A 45 -0.480 -2.180 9.701 1.00 0.00 H new ATOM 0 HA SER A 45 1.628 -0.346 9.892 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.912 -3.343 9.571 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.914 -2.250 10.506 1.00 0.00 H new ATOM 0 HG SER A 45 1.498 -3.500 11.839 1.00 0.00 H new ATOM 664 N THR A 46 1.554 -2.103 7.082 1.00 0.00 N ATOM 665 CA THR A 46 2.017 -2.173 5.707 1.00 0.00 C ATOM 666 C THR A 46 1.620 -0.894 4.959 1.00 0.00 C ATOM 667 O THR A 46 2.473 -0.299 4.308 1.00 0.00 O ATOM 668 CB THR A 46 1.435 -3.442 5.058 1.00 0.00 C ATOM 669 OG1 THR A 46 1.612 -4.544 5.933 1.00 0.00 O ATOM 670 CG2 THR A 46 2.054 -3.827 3.716 1.00 0.00 C ATOM 0 H THR A 46 0.828 -2.786 7.297 1.00 0.00 H new ATOM 0 HA THR A 46 3.104 -2.239 5.664 1.00 0.00 H new ATOM 0 HB THR A 46 0.387 -3.206 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.545 -5.379 5.425 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.577 -4.733 3.342 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.906 -3.017 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.121 -4.006 3.846 1.00 0.00 H new ATOM 678 N LEU A 47 0.354 -0.461 5.024 1.00 0.00 N ATOM 679 CA LEU A 47 -0.135 0.751 4.381 1.00 0.00 C ATOM 680 C LEU A 47 0.731 1.925 4.801 1.00 0.00 C ATOM 681 O LEU A 47 1.230 2.615 3.922 1.00 0.00 O ATOM 682 CB LEU A 47 -1.613 1.017 4.718 1.00 0.00 C ATOM 683 CG LEU A 47 -2.173 2.243 3.966 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.389 1.936 2.491 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.576 2.588 4.459 1.00 0.00 C ATOM 0 H LEU A 47 -0.371 -0.961 5.539 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.073 0.620 3.301 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.205 0.137 4.466 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.716 1.174 5.792 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.449 3.041 4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.784 2.820 1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.440 1.654 2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.098 1.114 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.950 3.455 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.240 1.740 4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.542 2.816 5.524 1.00 0.00 H new ATOM 697 N GLU A 48 0.936 2.105 6.109 1.00 0.00 N ATOM 698 CA GLU A 48 1.754 3.157 6.688 1.00 0.00 C ATOM 699 C GLU A 48 3.094 3.164 5.954 1.00 0.00 C ATOM 700 O GLU A 48 3.390 4.116 5.236 1.00 0.00 O ATOM 701 CB GLU A 48 1.934 2.979 8.215 1.00 0.00 C ATOM 702 CG GLU A 48 1.411 4.161 9.057 1.00 0.00 C ATOM 703 CD GLU A 48 2.385 4.711 10.090 1.00 0.00 C ATOM 704 OE1 GLU A 48 3.268 3.985 10.601 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.339 5.940 10.328 1.00 0.00 O ATOM 0 H GLU A 48 0.519 1.496 6.813 1.00 0.00 H new ATOM 0 HA GLU A 48 1.258 4.119 6.564 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.419 2.070 8.526 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.993 2.835 8.430 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.130 4.969 8.382 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.503 3.845 9.571 1.00 0.00 H new ATOM 712 N TYR A 49 3.859 2.071 6.060 1.00 0.00 N ATOM 713 CA TYR A 49 5.169 1.922 5.430 1.00 0.00 C ATOM 714 C TYR A 49 5.123 2.319 3.958 1.00 0.00 C ATOM 715 O TYR A 49 5.927 3.135 3.516 1.00 0.00 O ATOM 716 CB TYR A 49 5.640 0.463 5.565 1.00 0.00 C ATOM 717 CG TYR A 49 6.786 0.061 4.649 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.127 0.354 4.959 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.486 -0.600 3.447 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.158 -0.033 4.084 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.502 -1.000 2.563 1.00 0.00 C ATOM 722 CZ TYR A 49 8.848 -0.735 2.897 1.00 0.00 C ATOM 723 OH TYR A 49 9.839 -1.155 2.066 1.00 0.00 O ATOM 0 H TYR A 49 3.576 1.251 6.597 1.00 0.00 H new ATOM 0 HA TYR A 49 5.871 2.585 5.935 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.945 0.291 6.597 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.793 -0.194 5.369 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.366 0.878 5.873 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.455 -0.805 3.198 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.185 0.206 4.319 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.257 -1.504 1.640 1.00 0.00 H new ATOM 0 HH TYR A 49 10.011 -0.468 1.389 1.00 0.00 H new ATOM 733 N LYS A 50 4.193 1.740 3.203 1.00 0.00 N ATOM 734 CA LYS A 50 4.103 1.843 1.762 1.00 0.00 C ATOM 735 C LYS A 50 3.771 3.277 1.328 1.00 0.00 C ATOM 736 O LYS A 50 4.349 3.743 0.345 1.00 0.00 O ATOM 737 CB LYS A 50 3.035 0.827 1.324 1.00 0.00 C ATOM 738 CG LYS A 50 3.445 -0.650 1.311 1.00 0.00 C ATOM 739 CD LYS A 50 4.596 -0.992 0.358 1.00 0.00 C ATOM 740 CE LYS A 50 4.529 -2.459 -0.094 1.00 0.00 C ATOM 741 NZ LYS A 50 5.229 -2.687 -1.377 1.00 0.00 N ATOM 0 H LYS A 50 3.453 1.163 3.603 1.00 0.00 H new ATOM 0 HA LYS A 50 5.055 1.616 1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.174 0.934 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.703 1.095 0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.731 -0.942 2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.577 -1.251 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.556 -0.338 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.549 -0.805 0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.970 -3.094 0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.486 -2.758 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.155 -3.691 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.793 -2.103 -2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.231 -2.428 -1.276 1.00 0.00 H new ATOM 755 N VAL A 51 2.917 4.002 2.055 1.00 0.00 N ATOM 756 CA VAL A 51 2.730 5.442 1.900 1.00 0.00 C ATOM 757 C VAL A 51 4.061 6.145 2.194 1.00 0.00 C ATOM 758 O VAL A 51 4.546 6.924 1.379 1.00 0.00 O ATOM 759 CB VAL A 51 1.631 5.939 2.863 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.468 7.459 2.834 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.226 5.385 2.630 1.00 0.00 C ATOM 0 H VAL A 51 2.327 3.595 2.780 1.00 0.00 H new ATOM 0 HA VAL A 51 2.416 5.669 0.881 1.00 0.00 H new ATOM 0 HB VAL A 51 2.007 5.568 3.816 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.682 7.754 3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.406 7.931 3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.199 7.777 1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.458 5.806 3.367 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.110 5.654 1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.242 4.300 2.728 1.00 0.00 H new ATOM 771 N LYS A 52 4.642 5.880 3.366 1.00 0.00 N ATOM 772 CA LYS A 52 5.780 6.584 3.973 1.00 0.00 C ATOM 773 C LYS A 52 7.094 6.359 3.237 1.00 0.00 C ATOM 774 O LYS A 52 8.072 7.043 3.530 1.00 0.00 O ATOM 775 CB LYS A 52 5.869 6.136 5.439 1.00 0.00 C ATOM 776 CG LYS A 52 4.666 6.674 6.227 1.00 0.00 C ATOM 777 CD LYS A 52 4.363 5.851 7.486 1.00 0.00 C ATOM 778 CE LYS A 52 4.914 6.570 8.719 1.00 0.00 C ATOM 779 NZ LYS A 52 5.281 5.678 9.838 1.00 0.00 N ATOM 0 H LYS A 52 4.310 5.118 3.957 1.00 0.00 H new ATOM 0 HA LYS A 52 5.609 7.658 3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.893 5.048 5.494 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.796 6.498 5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.858 7.708 6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.788 6.679 5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.287 5.707 7.588 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.810 4.861 7.401 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.793 7.144 8.426 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.169 7.284 9.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.026 6.129 10.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.770 4.777 9.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.305 5.499 9.818 1.00 0.00 H new ATOM 793 N GLU A 53 7.081 5.426 2.299 1.00 0.00 N ATOM 794 CA GLU A 53 8.024 5.123 1.242 1.00 0.00 C ATOM 795 C GLU A 53 7.711 6.019 0.034 1.00 0.00 C ATOM 796 O GLU A 53 8.525 6.828 -0.423 1.00 0.00 O ATOM 797 CB GLU A 53 7.785 3.645 0.886 1.00 0.00 C ATOM 798 CG GLU A 53 8.444 2.643 1.831 1.00 0.00 C ATOM 799 CD GLU A 53 9.810 2.157 1.361 1.00 0.00 C ATOM 800 OE1 GLU A 53 9.825 1.295 0.454 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.859 2.569 1.915 1.00 0.00 O ATOM 0 H GLU A 53 6.297 4.775 2.260 1.00 0.00 H new ATOM 0 HA GLU A 53 9.059 5.295 1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.711 3.458 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.152 3.465 -0.124 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.551 3.102 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.785 1.783 1.950 1.00 0.00 H new ATOM 808 N ARG A 54 6.503 5.882 -0.522 1.00 0.00 N ATOM 809 CA ARG A 54 6.147 6.567 -1.758 1.00 0.00 C ATOM 810 C ARG A 54 6.142 8.091 -1.615 1.00 0.00 C ATOM 811 O ARG A 54 6.301 8.777 -2.629 1.00 0.00 O ATOM 812 CB ARG A 54 4.804 6.028 -2.283 1.00 0.00 C ATOM 813 CG ARG A 54 4.992 4.759 -3.125 1.00 0.00 C ATOM 814 CD ARG A 54 5.418 5.146 -4.542 1.00 0.00 C ATOM 815 NE ARG A 54 5.757 3.986 -5.376 1.00 0.00 N ATOM 816 CZ ARG A 54 5.062 3.536 -6.426 1.00 0.00 C ATOM 817 NH1 ARG A 54 3.808 3.926 -6.641 1.00 0.00 N ATOM 818 NH2 ARG A 54 5.673 2.701 -7.254 1.00 0.00 N ATOM 0 H ARG A 54 5.759 5.303 -0.132 1.00 0.00 H new ATOM 0 HA ARG A 54 6.921 6.352 -2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.145 5.812 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.314 6.794 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.746 4.116 -2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.063 4.189 -3.156 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.612 5.706 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.279 5.812 -4.488 1.00 0.00 H new ATOM 0 HE ARG A 54 6.604 3.474 -5.131 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.360 4.580 -5.999 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.295 3.571 -7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.639 2.424 -7.078 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.177 2.335 -8.067 1.00 0.00 H new