USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 268 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 Single : A 19 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 21 SER OG : rot -66:sc= 0.361 USER MOD Single : A 28 SER OG : rot -30:sc= -0.419 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot -4:sc= 0.0908 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.992 18.481 -1.324 1.00 0.00 N ATOM 212 CA LEU A 16 -1.737 17.743 -1.279 1.00 0.00 C ATOM 213 C LEU A 16 -1.904 16.445 -0.500 1.00 0.00 C ATOM 214 O LEU A 16 -1.279 15.433 -0.823 1.00 0.00 O ATOM 215 CB LEU A 16 -0.649 18.600 -0.628 1.00 0.00 C ATOM 216 CG LEU A 16 -0.336 19.801 -1.523 1.00 0.00 C ATOM 217 CD1 LEU A 16 0.102 20.984 -0.657 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.790 19.436 -2.492 1.00 0.00 C ATOM 0 HA LEU A 16 -1.444 17.501 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.979 18.941 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.251 18.006 -0.472 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.228 20.074 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.325 21.839 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.700 21.246 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.993 20.711 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.013 20.292 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.681 19.162 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.479 18.594 -3.110 1.00 0.00 H new ATOM 230 N ILE A 17 -2.749 16.482 0.523 1.00 0.00 N ATOM 231 CA ILE A 17 -2.990 15.301 1.344 1.00 0.00 C ATOM 232 C ILE A 17 -3.708 14.226 0.534 1.00 0.00 C ATOM 233 O ILE A 17 -3.370 13.046 0.614 1.00 0.00 O ATOM 234 CB ILE A 17 -3.839 15.676 2.560 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.064 16.663 3.437 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.156 14.418 3.370 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.007 17.272 4.476 1.00 0.00 C ATOM 0 H ILE A 17 -3.275 17.310 0.803 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.029 14.910 1.678 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.769 16.136 2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.238 16.154 3.934 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.628 17.449 2.820 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.761 14.686 4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.707 13.713 2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.227 13.957 3.705 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.455 17.975 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.817 17.796 3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.421 16.480 5.100 1.00 0.00 H new ATOM 249 N LEU A 18 -4.701 14.642 -0.243 1.00 0.00 N ATOM 250 CA LEU A 18 -5.463 13.703 -1.061 1.00 0.00 C ATOM 251 C LEU A 18 -4.569 13.068 -2.117 1.00 0.00 C ATOM 252 O LEU A 18 -4.734 11.897 -2.455 1.00 0.00 O ATOM 253 CB LEU A 18 -6.627 14.428 -1.741 1.00 0.00 C ATOM 254 CG LEU A 18 -7.780 14.595 -0.748 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.456 15.949 -0.970 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.800 13.475 -0.962 1.00 0.00 C ATOM 0 H LEU A 18 -4.997 15.615 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.854 12.918 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.300 15.403 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.962 13.863 -2.611 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.393 14.547 0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.277 16.066 -0.262 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.730 16.747 -0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.844 15.999 -1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.622 13.592 -0.256 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.186 13.524 -1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.319 12.510 -0.803 1.00 0.00 H new ATOM 268 N THR A 19 -3.620 13.843 -2.627 1.00 0.00 N ATOM 269 CA THR A 19 -2.702 13.343 -3.643 1.00 0.00 C ATOM 270 C THR A 19 -1.876 12.185 -3.092 1.00 0.00 C ATOM 271 O THR A 19 -1.778 11.130 -3.719 1.00 0.00 O ATOM 272 CB THR A 19 -1.771 14.467 -4.106 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.486 15.695 -4.116 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.260 14.160 -5.515 1.00 0.00 C ATOM 0 H THR A 19 -3.466 14.814 -2.356 1.00 0.00 H new ATOM 0 HA THR A 19 -3.286 12.986 -4.492 1.00 0.00 H new ATOM 0 HB THR A 19 -0.924 14.544 -3.424 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.892 16.417 -4.410 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.597 14.960 -5.844 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.714 13.217 -5.506 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.105 14.084 -6.200 1.00 0.00 H new ATOM 282 N LEU A 20 -1.287 12.388 -1.917 1.00 0.00 N ATOM 283 CA LEU A 20 -0.475 11.353 -1.295 1.00 0.00 C ATOM 284 C LEU A 20 -1.348 10.171 -0.888 1.00 0.00 C ATOM 285 O LEU A 20 -0.966 9.015 -1.069 1.00 0.00 O ATOM 286 CB LEU A 20 0.236 11.918 -0.062 1.00 0.00 C ATOM 287 CG LEU A 20 1.043 10.812 0.626 1.00 0.00 C ATOM 288 CD1 LEU A 20 2.488 11.266 0.802 1.00 0.00 C ATOM 289 CD2 LEU A 20 0.426 10.517 1.994 1.00 0.00 C ATOM 0 H LEU A 20 -1.357 13.253 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 20 0.269 11.012 -2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.897 12.734 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.495 12.333 0.632 1.00 0.00 H new ATOM 0 HG LEU A 20 1.024 9.910 0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.060 10.478 1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.924 11.478 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.514 12.167 1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.996 9.731 2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.447 11.419 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.606 10.191 1.865 1.00 0.00 H new ATOM 301 N SER A 21 -2.519 10.468 -0.334 1.00 0.00 N ATOM 302 CA SER A 21 -3.433 9.420 0.096 1.00 0.00 C ATOM 303 C SER A 21 -3.815 8.530 -1.080 1.00 0.00 C ATOM 304 O SER A 21 -3.790 7.308 -0.979 1.00 0.00 O ATOM 305 CB SER A 21 -4.692 10.038 0.699 1.00 0.00 C ATOM 306 OG SER A 21 -5.639 10.274 -0.335 1.00 0.00 O ATOM 0 H SER A 21 -2.854 11.418 -0.174 1.00 0.00 H new ATOM 0 HA SER A 21 -2.931 8.814 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.115 9.371 1.450 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.447 10.972 1.204 1.00 0.00 H new ATOM 0 HG SER A 21 -5.292 10.956 -0.947 1.00 0.00 H new ATOM 312 N LEU A 22 -4.176 9.154 -2.196 1.00 0.00 N ATOM 313 CA LEU A 22 -4.563 8.403 -3.388 1.00 0.00 C ATOM 314 C LEU A 22 -3.460 7.439 -3.805 1.00 0.00 C ATOM 315 O LEU A 22 -3.722 6.271 -4.087 1.00 0.00 O ATOM 316 CB LEU A 22 -4.859 9.366 -4.537 1.00 0.00 C ATOM 317 CG LEU A 22 -6.340 9.286 -4.907 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.191 9.722 -3.713 1.00 0.00 C ATOM 319 CD2 LEU A 22 -6.618 10.210 -6.094 1.00 0.00 C ATOM 0 H LEU A 22 -4.209 10.168 -2.302 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.458 7.828 -3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.601 10.384 -4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.244 9.116 -5.402 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.592 8.260 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.247 9.664 -3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.993 9.065 -2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.940 10.748 -3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.674 10.154 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.365 11.235 -5.824 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.013 9.900 -6.946 1.00 0.00 H new ATOM 331 N ILE A 23 -2.231 7.934 -3.846 1.00 0.00 N ATOM 332 CA ILE A 23 -1.101 7.102 -4.234 1.00 0.00 C ATOM 333 C ILE A 23 -1.016 5.872 -3.333 1.00 0.00 C ATOM 334 O ILE A 23 -0.859 4.750 -3.814 1.00 0.00 O ATOM 335 CB ILE A 23 0.200 7.916 -4.147 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.584 8.409 -5.546 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.337 7.049 -3.590 1.00 0.00 C ATOM 338 CD1 ILE A 23 -0.568 9.223 -6.143 1.00 0.00 C ATOM 0 H ILE A 23 -1.992 8.899 -3.618 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.243 6.769 -5.262 1.00 0.00 H new ATOM 0 HB ILE A 23 0.041 8.764 -3.481 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.484 9.021 -5.492 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.814 7.560 -6.190 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.251 7.640 -3.535 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.071 6.697 -2.593 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.497 6.193 -4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.290 9.571 -7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.458 8.597 -6.213 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.777 10.081 -5.504 1.00 0.00 H new ATOM 350 N LEU A 24 -1.102 6.094 -2.026 1.00 0.00 N ATOM 351 CA LEU A 24 -1.018 5.001 -1.070 1.00 0.00 C ATOM 352 C LEU A 24 -2.224 4.087 -1.201 1.00 0.00 C ATOM 353 O LEU A 24 -2.123 2.882 -0.989 1.00 0.00 O ATOM 354 CB LEU A 24 -0.946 5.563 0.354 1.00 0.00 C ATOM 355 CG LEU A 24 0.509 5.877 0.712 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.552 6.944 1.811 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.195 4.605 1.215 1.00 0.00 C ATOM 0 H LEU A 24 -1.229 7.016 -1.608 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.117 4.423 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.552 6.466 0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.357 4.842 1.061 1.00 0.00 H new ATOM 0 HG LEU A 24 1.026 6.248 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.589 7.165 2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.064 7.852 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.034 6.575 2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.231 4.827 1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.675 4.236 2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.169 3.844 0.435 1.00 0.00 H new ATOM 369 N VAL A 25 -3.357 4.672 -1.554 1.00 0.00 N ATOM 370 CA VAL A 25 -4.586 3.903 -1.716 1.00 0.00 C ATOM 371 C VAL A 25 -4.458 2.946 -2.894 1.00 0.00 C ATOM 372 O VAL A 25 -4.714 1.750 -2.764 1.00 0.00 O ATOM 373 CB VAL A 25 -5.774 4.841 -1.939 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.006 4.025 -2.341 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.071 5.603 -0.644 1.00 0.00 C ATOM 0 H VAL A 25 -3.454 5.671 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.755 3.327 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.532 5.547 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.851 4.695 -2.499 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.797 3.481 -3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.248 3.317 -1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.917 6.272 -0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.311 4.894 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.196 6.186 -0.356 1.00 0.00 H new ATOM 385 N LEU A 26 -4.059 3.481 -4.042 1.00 0.00 N ATOM 386 CA LEU A 26 -3.898 2.663 -5.239 1.00 0.00 C ATOM 387 C LEU A 26 -2.933 1.512 -4.971 1.00 0.00 C ATOM 388 O LEU A 26 -3.238 0.353 -5.255 1.00 0.00 O ATOM 389 CB LEU A 26 -3.368 3.521 -6.389 1.00 0.00 C ATOM 390 CG LEU A 26 -4.545 4.132 -7.152 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.075 5.381 -7.900 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.094 3.114 -8.158 1.00 0.00 C ATOM 0 H LEU A 26 -3.842 4.470 -4.170 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.870 2.252 -5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.723 4.310 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.761 2.914 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.330 4.402 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.913 5.817 -8.444 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.688 6.108 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.288 5.109 -8.604 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.932 3.553 -8.699 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.310 2.840 -8.864 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.431 2.224 -7.627 1.00 0.00 H new ATOM 404 N ILE A 27 -1.769 1.842 -4.418 1.00 0.00 N ATOM 405 CA ILE A 27 -0.767 0.828 -4.111 1.00 0.00 C ATOM 406 C ILE A 27 -1.317 -0.172 -3.099 1.00 0.00 C ATOM 407 O ILE A 27 -1.283 -1.381 -3.324 1.00 0.00 O ATOM 408 CB ILE A 27 0.490 1.489 -3.547 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.117 2.385 -4.617 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.493 0.412 -3.133 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.132 3.323 -3.963 1.00 0.00 C ATOM 0 H ILE A 27 -1.499 2.795 -4.175 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.515 0.300 -5.031 1.00 0.00 H new ATOM 0 HB ILE A 27 0.225 2.090 -2.677 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.606 1.775 -5.377 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.343 2.963 -5.122 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.389 0.885 -2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.047 -0.227 -2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.759 -0.190 -4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.580 3.962 -4.724 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.629 3.942 -3.219 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.912 2.735 -3.479 1.00 0.00 H new ATOM 423 N SER A 28 -1.824 0.343 -1.982 1.00 0.00 N ATOM 424 CA SER A 28 -2.380 -0.519 -0.943 1.00 0.00 C ATOM 425 C SER A 28 -3.399 -1.487 -1.538 1.00 0.00 C ATOM 426 O SER A 28 -3.394 -2.679 -1.226 1.00 0.00 O ATOM 427 CB SER A 28 -3.049 0.332 0.134 1.00 0.00 C ATOM 428 OG SER A 28 -4.087 1.106 -0.455 1.00 0.00 O ATOM 0 H SER A 28 -1.862 1.341 -1.774 1.00 0.00 H new ATOM 0 HA SER A 28 -1.568 -1.094 -0.499 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.456 -0.307 0.918 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.315 0.986 0.605 1.00 0.00 H new ATOM 0 HG SER A 28 -3.858 1.305 -1.387 1.00 0.00 H new ATOM 434 N LEU A 29 -4.269 -0.969 -2.394 1.00 0.00 N ATOM 435 CA LEU A 29 -5.290 -1.796 -3.028 1.00 0.00 C ATOM 436 C LEU A 29 -4.646 -2.894 -3.865 1.00 0.00 C ATOM 437 O LEU A 29 -5.026 -4.062 -3.769 1.00 0.00 O ATOM 438 CB LEU A 29 -6.187 -0.928 -3.915 1.00 0.00 C ATOM 439 CG LEU A 29 -7.525 -0.679 -3.212 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.276 -0.125 -1.806 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.342 0.335 -4.016 1.00 0.00 C ATOM 0 H LEU A 29 -4.290 0.014 -2.665 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.893 -2.260 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.695 0.021 -4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.355 -1.422 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.073 -1.619 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.230 0.051 -1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.694 -0.844 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.726 0.813 -1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.294 0.513 -3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.790 1.272 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.525 -0.057 -5.017 1.00 0.00 H new ATOM 453 N LEU A 30 -3.674 -2.512 -4.684 1.00 0.00 N ATOM 454 CA LEU A 30 -2.984 -3.475 -5.532 1.00 0.00 C ATOM 455 C LEU A 30 -2.357 -4.575 -4.685 1.00 0.00 C ATOM 456 O LEU A 30 -2.414 -5.752 -5.037 1.00 0.00 O ATOM 457 CB LEU A 30 -1.900 -2.770 -6.347 1.00 0.00 C ATOM 458 CG LEU A 30 -1.555 -3.614 -7.575 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.372 -3.130 -8.775 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.062 -3.474 -7.884 1.00 0.00 C ATOM 0 H LEU A 30 -3.348 -1.550 -4.779 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.710 -3.924 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.246 -1.784 -6.656 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.011 -2.619 -5.735 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.790 -4.659 -7.375 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.125 -3.732 -9.650 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.435 -3.228 -8.555 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.138 -2.085 -8.976 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.186 -4.075 -8.759 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.172 -2.428 -8.084 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.520 -3.819 -7.030 1.00 0.00 H new ATOM 472 N LEU A 31 -1.759 -4.185 -3.566 1.00 0.00 N ATOM 473 CA LEU A 31 -1.124 -5.149 -2.679 1.00 0.00 C ATOM 474 C LEU A 31 -2.146 -6.152 -2.163 1.00 0.00 C ATOM 475 O LEU A 31 -1.887 -7.354 -2.141 1.00 0.00 O ATOM 476 CB LEU A 31 -0.467 -4.421 -1.499 1.00 0.00 C ATOM 477 CG LEU A 31 0.987 -4.871 -1.345 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.035 -6.387 -1.133 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.775 -4.507 -2.607 1.00 0.00 C ATOM 0 H LEU A 31 -1.701 -3.216 -3.254 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.360 -5.686 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.507 -3.344 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.019 -4.628 -0.582 1.00 0.00 H new ATOM 0 HG LEU A 31 1.430 -4.370 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.071 -6.706 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.478 -6.646 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.590 -6.889 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.810 -4.829 -2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.332 -5.005 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.744 -3.428 -2.756 1.00 0.00 H new ATOM 491 N THR A 32 -3.302 -5.651 -1.751 1.00 0.00 N ATOM 492 CA THR A 32 -4.351 -6.520 -1.238 1.00 0.00 C ATOM 493 C THR A 32 -4.748 -7.551 -2.290 1.00 0.00 C ATOM 494 O THR A 32 -4.867 -8.738 -1.995 1.00 0.00 O ATOM 495 CB THR A 32 -5.572 -5.686 -0.845 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.401 -5.190 0.473 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.835 -6.552 -0.907 1.00 0.00 C ATOM 0 H THR A 32 -3.536 -4.658 -1.761 1.00 0.00 H new ATOM 0 HA THR A 32 -3.973 -7.042 -0.359 1.00 0.00 H new ATOM 0 HB THR A 32 -5.676 -4.851 -1.538 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.182 -4.654 0.725 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.701 -5.953 -0.626 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.968 -6.929 -1.921 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.735 -7.391 -0.218 1.00 0.00 H new ATOM 505 N VAL A 33 -4.951 -7.089 -3.518 1.00 0.00 N ATOM 506 CA VAL A 33 -5.336 -7.983 -4.602 1.00 0.00 C ATOM 507 C VAL A 33 -4.247 -9.020 -4.858 1.00 0.00 C ATOM 508 O VAL A 33 -4.528 -10.211 -4.977 1.00 0.00 O ATOM 509 CB VAL A 33 -5.587 -7.179 -5.877 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.893 -8.132 -7.033 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.778 -6.241 -5.664 1.00 0.00 C ATOM 0 H VAL A 33 -4.856 -6.109 -3.786 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.251 -8.500 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.699 -6.593 -6.114 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.072 -7.557 -7.941 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.046 -8.800 -7.188 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.780 -8.719 -6.795 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.957 -5.668 -6.574 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.665 -6.828 -5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.561 -5.559 -4.842 1.00 0.00 H new ATOM 521 N LEU A 34 -3.004 -8.561 -4.948 1.00 0.00 N ATOM 522 CA LEU A 34 -1.891 -9.470 -5.200 1.00 0.00 C ATOM 523 C LEU A 34 -1.789 -10.519 -4.102 1.00 0.00 C ATOM 524 O LEU A 34 -1.770 -11.717 -4.379 1.00 0.00 O ATOM 525 CB LEU A 34 -0.594 -8.668 -5.240 1.00 0.00 C ATOM 526 CG LEU A 34 -0.534 -7.850 -6.537 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.446 -6.683 -6.370 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.069 -8.736 -7.703 1.00 0.00 C ATOM 0 H LEU A 34 -2.743 -7.580 -4.852 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.060 -9.974 -6.152 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.538 -8.005 -4.377 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.263 -9.340 -5.182 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.531 -7.465 -6.753 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.485 -6.106 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.112 -6.041 -5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.439 -7.071 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.031 -8.144 -8.617 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.923 -9.132 -7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.769 -9.561 -7.834 1.00 0.00 H new ATOM 540 N ALA A 35 -1.734 -10.062 -2.856 1.00 0.00 N ATOM 541 CA ALA A 35 -1.642 -10.974 -1.723 1.00 0.00 C ATOM 542 C ALA A 35 -2.815 -11.942 -1.732 1.00 0.00 C ATOM 543 O ALA A 35 -2.699 -13.087 -1.296 1.00 0.00 O ATOM 544 CB ALA A 35 -1.633 -10.186 -0.412 1.00 0.00 C ATOM 0 H ALA A 35 -1.751 -9.073 -2.606 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.714 -11.539 -1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.564 -10.878 0.428 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.776 -9.512 -0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.552 -9.606 -0.330 1.00 0.00 H new ATOM 550 N LEU A 36 -3.951 -11.470 -2.229 1.00 0.00 N ATOM 551 CA LEU A 36 -5.152 -12.304 -2.283 1.00 0.00 C ATOM 552 C LEU A 36 -4.992 -13.420 -3.312 1.00 0.00 C ATOM 553 O LEU A 36 -5.249 -14.590 -3.022 1.00 0.00 O ATOM 554 CB LEU A 36 -6.369 -11.448 -2.646 1.00 0.00 C ATOM 555 CG LEU A 36 -7.644 -12.294 -2.545 1.00 0.00 C ATOM 556 CD1 LEU A 36 -8.580 -11.688 -1.498 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.350 -12.320 -3.903 1.00 0.00 C ATOM 0 H LEU A 36 -4.069 -10.526 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.299 -12.751 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.436 -10.591 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.261 -11.055 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.380 -13.310 -2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.486 -12.290 -1.427 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.080 -11.670 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.842 -10.671 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.256 -12.921 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.612 -11.303 -4.197 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.685 -12.754 -4.650 1.00 0.00 H new ATOM 569 N LEU A 37 -4.569 -13.051 -4.514 1.00 0.00 N ATOM 570 CA LEU A 37 -4.379 -14.027 -5.580 1.00 0.00 C ATOM 571 C LEU A 37 -3.254 -14.993 -5.230 1.00 0.00 C ATOM 572 O LEU A 37 -3.327 -16.183 -5.531 1.00 0.00 O ATOM 573 CB LEU A 37 -4.053 -13.309 -6.892 1.00 0.00 C ATOM 574 CG LEU A 37 -5.078 -13.700 -7.959 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.776 -12.950 -9.257 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.004 -15.209 -8.215 1.00 0.00 C ATOM 0 H LEU A 37 -4.352 -12.089 -4.775 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.302 -14.594 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.065 -12.230 -6.740 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.049 -13.574 -7.223 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.078 -13.439 -7.611 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.506 -13.229 -10.017 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.831 -11.876 -9.078 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.775 -13.210 -9.603 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.735 -15.485 -8.975 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.004 -15.471 -8.561 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.221 -15.746 -7.291 1.00 0.00 H new ATOM 588 N SER A 38 -2.213 -14.474 -4.591 1.00 0.00 N ATOM 589 CA SER A 38 -1.077 -15.304 -4.204 1.00 0.00 C ATOM 590 C SER A 38 -1.514 -16.387 -3.222 1.00 0.00 C ATOM 591 O SER A 38 -1.132 -17.549 -3.358 1.00 0.00 O ATOM 592 CB SER A 38 0.007 -14.438 -3.564 1.00 0.00 C ATOM 593 OG SER A 38 1.243 -14.668 -4.227 1.00 0.00 O ATOM 0 H SER A 38 -2.131 -13.491 -4.331 1.00 0.00 H new ATOM 0 HA SER A 38 -0.678 -15.782 -5.099 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.265 -13.385 -3.632 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.100 -14.675 -2.504 1.00 0.00 H new ATOM 0 HG SER A 38 1.941 -14.113 -3.820 1.00 0.00 H new ATOM 599 N HIS A 39 -2.316 -15.996 -2.235 1.00 0.00 N ATOM 600 CA HIS A 39 -2.799 -16.942 -1.237 1.00 0.00 C ATOM 601 C HIS A 39 -3.574 -18.072 -1.904 1.00 0.00 C ATOM 602 O HIS A 39 -3.407 -19.241 -1.558 1.00 0.00 O ATOM 603 CB HIS A 39 -3.702 -16.225 -0.232 1.00 0.00 C ATOM 604 CG HIS A 39 -2.883 -15.771 0.943 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.246 -16.054 2.250 1.00 0.00 N ATOM 606 CD2 HIS A 39 -1.716 -15.053 1.025 1.00 0.00 C ATOM 607 CE1 HIS A 39 -2.313 -15.512 3.057 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.359 -14.891 2.360 1.00 0.00 N ATOM 0 H HIS A 39 -2.642 -15.038 -2.106 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.939 -17.363 -0.716 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.183 -15.369 -0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.496 -16.893 0.101 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.160 -14.672 0.182 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.334 -15.573 4.135 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.543 -14.402 2.728 1.00 0.00 H new ATOM 616 N ARG A 40 -4.423 -17.716 -2.863 1.00 0.00 N ATOM 617 CA ARG A 40 -5.221 -18.711 -3.572 1.00 0.00 C ATOM 618 C ARG A 40 -4.329 -19.594 -4.440 1.00 0.00 C ATOM 619 O ARG A 40 -4.580 -20.791 -4.586 1.00 0.00 O ATOM 620 CB ARG A 40 -6.264 -18.016 -4.450 1.00 0.00 C ATOM 621 CG ARG A 40 -7.272 -19.048 -4.961 1.00 0.00 C ATOM 622 CD ARG A 40 -8.623 -18.824 -4.282 1.00 0.00 C ATOM 623 NE ARG A 40 -9.252 -17.612 -4.795 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.732 -17.560 -6.033 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.646 -18.604 -6.813 1.00 0.00 N ATOM 626 NH2 ARG A 40 -10.291 -16.464 -6.469 1.00 0.00 N ATOM 0 H ARG A 40 -4.576 -16.754 -3.166 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.726 -19.336 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.778 -17.242 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.776 -17.522 -5.290 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.378 -18.963 -6.042 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.912 -20.056 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.273 -19.681 -4.458 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.487 -18.743 -3.204 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.325 -16.791 -4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.210 -19.461 -6.472 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.015 -18.563 -7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.359 -15.649 -5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.660 -16.423 -7.419 1.00 0.00 H new ATOM 640 N ARG A 41 -3.292 -18.997 -5.014 1.00 0.00 N ATOM 641 CA ARG A 41 -2.369 -19.740 -5.866 1.00 0.00 C ATOM 642 C ARG A 41 -1.606 -20.781 -5.052 1.00 0.00 C ATOM 643 O ARG A 41 -1.477 -21.933 -5.463 1.00 0.00 O ATOM 644 CB ARG A 41 -1.378 -18.779 -6.525 1.00 0.00 C ATOM 645 CG ARG A 41 -0.435 -19.563 -7.436 1.00 0.00 C ATOM 646 CD ARG A 41 0.183 -18.618 -8.469 1.00 0.00 C ATOM 647 NE ARG A 41 0.422 -17.308 -7.874 1.00 0.00 N ATOM 648 CZ ARG A 41 1.277 -16.450 -8.423 1.00 0.00 C ATOM 649 NH1 ARG A 41 1.919 -16.775 -9.511 1.00 0.00 N ATOM 650 NH2 ARG A 41 1.473 -15.284 -7.872 1.00 0.00 N ATOM 0 H ARG A 41 -3.069 -18.007 -4.907 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.947 -20.251 -6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.915 -18.026 -7.102 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.807 -18.250 -5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.350 -20.035 -6.845 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.980 -20.362 -7.939 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.120 -19.034 -8.838 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.482 -18.520 -9.327 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.075 -17.046 -7.023 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.765 -17.687 -9.941 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.575 -16.117 -9.932 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.971 -15.031 -7.021 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.129 -14.625 -8.292 1.00 0.00 H new ATOM 664 N THR A 42 -1.101 -20.367 -3.895 1.00 0.00 N ATOM 665 CA THR A 42 -0.352 -21.273 -3.034 1.00 0.00 C ATOM 666 C THR A 42 -1.232 -22.437 -2.589 1.00 0.00 C ATOM 667 O THR A 42 -0.819 -23.596 -2.643 1.00 0.00 O ATOM 668 CB THR A 42 0.164 -20.522 -1.805 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.887 -19.732 -1.262 1.00 0.00 O ATOM 670 CG2 THR A 42 1.328 -19.617 -2.210 1.00 0.00 C ATOM 0 H THR A 42 -1.196 -19.418 -3.534 1.00 0.00 H new ATOM 0 HA THR A 42 0.493 -21.665 -3.599 1.00 0.00 H new ATOM 0 HB THR A 42 0.507 -21.237 -1.057 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.678 -19.801 -1.836 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.695 -19.082 -1.334 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.132 -20.223 -2.628 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.988 -18.900 -2.957 1.00 0.00 H new ATOM 678 N LEU A 43 -2.444 -22.121 -2.149 1.00 0.00 N ATOM 679 CA LEU A 43 -3.371 -23.149 -1.695 1.00 0.00 C ATOM 680 C LEU A 43 -3.630 -24.165 -2.805 1.00 0.00 C ATOM 681 O LEU A 43 -3.624 -25.373 -2.568 1.00 0.00 O ATOM 682 CB LEU A 43 -4.694 -22.509 -1.270 1.00 0.00 C ATOM 683 CG LEU A 43 -4.719 -22.348 0.251 1.00 0.00 C ATOM 684 CD1 LEU A 43 -5.827 -21.369 0.643 1.00 0.00 C ATOM 685 CD2 LEU A 43 -4.986 -23.707 0.910 1.00 0.00 C ATOM 0 H LEU A 43 -2.805 -21.169 -2.097 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.925 -23.663 -0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.811 -21.538 -1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.530 -23.128 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.756 -21.964 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.845 -21.254 1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.638 -20.401 0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.789 -21.753 0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.003 -23.589 1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.948 -24.093 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.197 -24.407 0.634 1.00 0.00 H new