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= 0.00146 USER MOD Single : A 21 SER OG : rot 85:sc= 0.0859 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 74:sc= -0.366 USER MOD Single : A 38 SER OG : rot 89:sc= 1.16 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 71:sc= 0.535 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.140 18.420 -0.803 1.00 0.00 N ATOM 212 CA LEU A 16 -0.959 17.564 -0.769 1.00 0.00 C ATOM 213 C LEU A 16 -1.275 16.240 -0.081 1.00 0.00 C ATOM 214 O LEU A 16 -0.698 15.206 -0.413 1.00 0.00 O ATOM 215 CB LEU A 16 0.178 18.273 -0.029 1.00 0.00 C ATOM 216 CG LEU A 16 1.515 17.647 -0.429 1.00 0.00 C ATOM 217 CD1 LEU A 16 2.147 18.470 -1.552 1.00 0.00 C ATOM 218 CD2 LEU A 16 2.452 17.635 0.781 1.00 0.00 C ATOM 0 HA LEU A 16 -0.651 17.359 -1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.176 19.336 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.033 18.190 1.048 1.00 0.00 H new ATOM 0 HG LEU A 16 1.350 16.626 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.100 18.024 -1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.480 18.483 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.313 19.490 -1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.406 17.189 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.616 18.656 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.002 17.051 1.584 1.00 0.00 H new ATOM 230 N ILE A 17 -2.196 16.281 0.876 1.00 0.00 N ATOM 231 CA ILE A 17 -2.581 15.078 1.603 1.00 0.00 C ATOM 232 C ILE A 17 -3.429 14.171 0.721 1.00 0.00 C ATOM 233 O ILE A 17 -3.299 12.949 0.763 1.00 0.00 O ATOM 234 CB ILE A 17 -3.366 15.456 2.861 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.678 16.635 3.557 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.418 14.260 3.813 1.00 0.00 C ATOM 237 CD1 ILE A 17 -1.180 16.349 3.697 1.00 0.00 C ATOM 0 H ILE A 17 -2.686 17.128 1.164 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.676 14.542 1.890 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.381 15.740 2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.831 17.549 2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.120 16.798 4.540 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.977 14.532 4.708 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.909 13.422 3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.404 13.973 4.092 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.694 17.189 4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.036 15.446 4.290 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.743 16.208 2.709 1.00 0.00 H new ATOM 249 N LEU A 18 -4.297 14.777 -0.080 1.00 0.00 N ATOM 250 CA LEU A 18 -5.161 14.011 -0.969 1.00 0.00 C ATOM 251 C LEU A 18 -4.331 13.239 -1.985 1.00 0.00 C ATOM 252 O LEU A 18 -4.672 12.114 -2.351 1.00 0.00 O ATOM 253 CB LEU A 18 -6.125 14.952 -1.697 1.00 0.00 C ATOM 254 CG LEU A 18 -7.570 14.589 -1.343 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.528 15.558 -2.040 1.00 0.00 C ATOM 256 CD2 LEU A 18 -7.871 13.159 -1.804 1.00 0.00 C ATOM 0 H LEU A 18 -4.421 15.788 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.732 13.301 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.921 15.985 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.975 14.879 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.703 14.658 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.556 15.298 -1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.319 16.576 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.392 15.491 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.900 12.904 -1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.735 13.088 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.192 12.466 -1.307 1.00 0.00 H new ATOM 268 N THR A 19 -3.240 13.847 -2.433 1.00 0.00 N ATOM 269 CA THR A 19 -2.367 13.203 -3.407 1.00 0.00 C ATOM 270 C THR A 19 -1.665 12.004 -2.781 1.00 0.00 C ATOM 271 O THR A 19 -1.651 10.913 -3.352 1.00 0.00 O ATOM 272 CB THR A 19 -1.324 14.202 -3.914 1.00 0.00 C ATOM 273 OG1 THR A 19 -1.954 15.450 -4.172 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.691 13.673 -5.202 1.00 0.00 C ATOM 0 H THR A 19 -2.940 14.777 -2.141 1.00 0.00 H new ATOM 0 HA THR A 19 -2.975 12.859 -4.244 1.00 0.00 H new ATOM 0 HB THR A 19 -0.549 14.334 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.288 16.092 -4.495 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.051 14.385 -5.562 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.209 12.716 -5.004 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.464 13.541 -5.959 1.00 0.00 H new ATOM 282 N LEU A 20 -1.085 12.210 -1.602 1.00 0.00 N ATOM 283 CA LEU A 20 -0.385 11.136 -0.909 1.00 0.00 C ATOM 284 C LEU A 20 -1.352 10.023 -0.527 1.00 0.00 C ATOM 285 O LEU A 20 -1.003 8.841 -0.567 1.00 0.00 O ATOM 286 CB LEU A 20 0.292 11.683 0.351 1.00 0.00 C ATOM 287 CG LEU A 20 1.615 12.352 -0.025 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.945 13.443 0.995 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.731 11.304 -0.029 1.00 0.00 C ATOM 0 H LEU A 20 -1.086 13.104 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 20 0.371 10.728 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.363 12.401 0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.471 10.875 1.060 1.00 0.00 H new ATOM 0 HG LEU A 20 1.528 12.797 -1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.888 13.919 0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.150 14.189 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.032 12.999 1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.675 11.779 -0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.817 10.860 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.497 10.526 -0.756 1.00 0.00 H new ATOM 301 N SER A 21 -2.569 10.405 -0.155 1.00 0.00 N ATOM 302 CA SER A 21 -3.579 9.430 0.232 1.00 0.00 C ATOM 303 C SER A 21 -3.994 8.588 -0.968 1.00 0.00 C ATOM 304 O SER A 21 -3.993 7.360 -0.906 1.00 0.00 O ATOM 305 CB SER A 21 -4.804 10.144 0.803 1.00 0.00 C ATOM 306 OG SER A 21 -4.542 10.522 2.148 1.00 0.00 O ATOM 0 H SER A 21 -2.878 11.376 -0.114 1.00 0.00 H new ATOM 0 HA SER A 21 -3.153 8.776 0.993 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.038 11.024 0.205 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.674 9.489 0.760 1.00 0.00 H new ATOM 0 HG SER A 21 -4.076 11.384 2.161 1.00 0.00 H new ATOM 312 N LEU A 22 -4.348 9.256 -2.059 1.00 0.00 N ATOM 313 CA LEU A 22 -4.764 8.551 -3.266 1.00 0.00 C ATOM 314 C LEU A 22 -3.687 7.569 -3.712 1.00 0.00 C ATOM 315 O LEU A 22 -3.991 6.498 -4.234 1.00 0.00 O ATOM 316 CB LEU A 22 -5.043 9.552 -4.388 1.00 0.00 C ATOM 317 CG LEU A 22 -6.550 9.651 -4.630 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.850 10.883 -5.485 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.035 8.397 -5.360 1.00 0.00 C ATOM 0 H LEU A 22 -4.356 10.273 -2.134 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.675 7.995 -3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.643 10.531 -4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.538 9.238 -5.302 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.065 9.737 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.924 10.953 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.506 11.778 -4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.334 10.797 -6.441 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.109 8.469 -5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.519 8.310 -6.316 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.823 7.517 -4.752 1.00 0.00 H new ATOM 331 N ILE A 23 -2.428 7.941 -3.506 1.00 0.00 N ATOM 332 CA ILE A 23 -1.320 7.082 -3.899 1.00 0.00 C ATOM 333 C ILE A 23 -1.306 5.803 -3.069 1.00 0.00 C ATOM 334 O ILE A 23 -1.435 4.704 -3.607 1.00 0.00 O ATOM 335 CB ILE A 23 0.005 7.823 -3.715 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.240 8.758 -4.908 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.150 6.815 -3.610 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.939 8.002 -6.044 1.00 0.00 C ATOM 0 H ILE A 23 -2.152 8.823 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.449 6.817 -4.949 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.034 8.413 -2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.711 9.158 -5.259 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.848 9.608 -4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.092 7.347 -3.479 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.981 6.160 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.194 6.218 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.100 8.677 -6.885 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.899 7.624 -5.693 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.315 7.167 -6.363 1.00 0.00 H new ATOM 350 N LEU A 24 -1.141 5.956 -1.760 1.00 0.00 N ATOM 351 CA LEU A 24 -1.105 4.807 -0.867 1.00 0.00 C ATOM 352 C LEU A 24 -2.378 3.987 -1.012 1.00 0.00 C ATOM 353 O LEU A 24 -2.378 2.778 -0.782 1.00 0.00 O ATOM 354 CB LEU A 24 -0.954 5.283 0.579 1.00 0.00 C ATOM 355 CG LEU A 24 -1.036 4.080 1.525 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.018 4.217 2.627 1.00 0.00 C ATOM 357 CD2 LEU A 24 -2.429 4.020 2.162 1.00 0.00 C ATOM 0 H LEU A 24 -1.031 6.858 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.253 4.180 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.000 5.795 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.737 6.002 0.820 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.854 3.167 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.043 3.360 3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.011 4.256 2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.162 5.132 3.191 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.485 3.164 2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.612 4.936 2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.182 3.918 1.381 1.00 0.00 H new ATOM 369 N VAL A 25 -3.460 4.652 -1.394 1.00 0.00 N ATOM 370 CA VAL A 25 -4.738 3.973 -1.566 1.00 0.00 C ATOM 371 C VAL A 25 -4.712 3.098 -2.812 1.00 0.00 C ATOM 372 O VAL A 25 -5.017 1.907 -2.750 1.00 0.00 O ATOM 373 CB VAL A 25 -5.870 4.998 -1.680 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.145 4.303 -2.163 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.124 5.628 -0.308 1.00 0.00 C ATOM 0 H VAL A 25 -3.480 5.653 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.912 3.342 -0.694 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.587 5.773 -2.393 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.950 5.034 -2.244 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.966 3.851 -3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.429 3.528 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.929 6.358 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.406 4.851 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.217 6.124 0.038 1.00 0.00 H new ATOM 385 N LEU A 26 -4.345 3.691 -3.944 1.00 0.00 N ATOM 386 CA LEU A 26 -4.285 2.950 -5.191 1.00 0.00 C ATOM 387 C LEU A 26 -3.288 1.805 -5.085 1.00 0.00 C ATOM 388 O LEU A 26 -3.554 0.692 -5.541 1.00 0.00 O ATOM 389 CB LEU A 26 -3.876 3.888 -6.328 1.00 0.00 C ATOM 390 CG LEU A 26 -5.107 4.277 -7.146 1.00 0.00 C ATOM 391 CD1 LEU A 26 -5.660 3.048 -7.878 1.00 0.00 C ATOM 392 CD2 LEU A 26 -6.180 4.846 -6.214 1.00 0.00 C ATOM 0 H LEU A 26 -4.087 4.675 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.271 2.534 -5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.401 4.781 -5.922 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.142 3.399 -6.969 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.825 5.031 -7.881 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.537 3.334 -8.458 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.897 2.649 -8.546 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.939 2.286 -7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.058 5.124 -6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.457 4.093 -5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.789 5.727 -5.704 1.00 0.00 H new ATOM 404 N ILE A 27 -2.139 2.083 -4.480 1.00 0.00 N ATOM 405 CA ILE A 27 -1.109 1.065 -4.322 1.00 0.00 C ATOM 406 C ILE A 27 -1.583 -0.029 -3.377 1.00 0.00 C ATOM 407 O ILE A 27 -1.491 -1.215 -3.688 1.00 0.00 O ATOM 408 CB ILE A 27 0.176 1.697 -3.779 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.815 2.574 -4.861 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.154 0.596 -3.361 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.726 1.728 -5.761 1.00 0.00 C ATOM 0 H ILE A 27 -1.899 2.996 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.907 0.623 -5.298 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.063 2.313 -2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.038 3.048 -5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.392 3.374 -4.397 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.068 1.048 -2.975 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.698 -0.020 -2.586 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.393 -0.025 -4.224 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.174 2.363 -6.525 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.514 1.275 -5.159 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.139 0.944 -6.239 1.00 0.00 H new ATOM 423 N SER A 28 -2.093 0.377 -2.220 1.00 0.00 N ATOM 424 CA SER A 28 -2.579 -0.584 -1.238 1.00 0.00 C ATOM 425 C SER A 28 -3.623 -1.507 -1.860 1.00 0.00 C ATOM 426 O SER A 28 -3.619 -2.714 -1.624 1.00 0.00 O ATOM 427 CB SER A 28 -3.191 0.152 -0.049 1.00 0.00 C ATOM 428 OG SER A 28 -3.966 -0.757 0.720 1.00 0.00 O ATOM 0 H SER A 28 -2.180 1.354 -1.941 1.00 0.00 H new ATOM 0 HA SER A 28 -1.736 -1.186 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.405 0.588 0.567 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.815 0.974 -0.398 1.00 0.00 H new ATOM 0 HG SER A 28 -4.359 -0.287 1.485 1.00 0.00 H new ATOM 434 N LEU A 29 -4.515 -0.928 -2.655 1.00 0.00 N ATOM 435 CA LEU A 29 -5.565 -1.704 -3.307 1.00 0.00 C ATOM 436 C LEU A 29 -4.961 -2.797 -4.182 1.00 0.00 C ATOM 437 O LEU A 29 -5.347 -3.962 -4.094 1.00 0.00 O ATOM 438 CB LEU A 29 -6.437 -0.785 -4.163 1.00 0.00 C ATOM 439 CG LEU A 29 -7.805 -0.609 -3.501 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.629 0.006 -2.110 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.675 0.316 -4.358 1.00 0.00 C ATOM 0 H LEU A 29 -4.533 0.070 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.177 -2.171 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.953 0.184 -4.283 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.557 -1.207 -5.161 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.287 -1.582 -3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.605 0.130 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.013 -0.651 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.144 0.978 -2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.649 0.440 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.190 1.288 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.805 -0.121 -5.348 1.00 0.00 H new ATOM 453 N LEU A 30 -4.010 -2.415 -5.025 1.00 0.00 N ATOM 454 CA LEU A 30 -3.360 -3.374 -5.908 1.00 0.00 C ATOM 455 C LEU A 30 -2.568 -4.394 -5.099 1.00 0.00 C ATOM 456 O LEU A 30 -2.526 -5.573 -5.445 1.00 0.00 O ATOM 457 CB LEU A 30 -2.426 -2.642 -6.875 1.00 0.00 C ATOM 458 CG LEU A 30 -1.997 -3.593 -7.995 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.969 -3.469 -9.171 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.586 -3.226 -8.460 1.00 0.00 C ATOM 0 H LEU A 30 -3.674 -1.456 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.128 -3.899 -6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.931 -1.773 -7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.550 -2.274 -6.341 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.004 -4.618 -7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.663 -4.146 -9.969 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.975 -3.728 -8.841 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.962 -2.444 -9.543 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.278 -3.902 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.580 -2.201 -8.831 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.107 -3.313 -7.623 1.00 0.00 H new ATOM 472 N LEU A 31 -1.942 -3.936 -4.018 1.00 0.00 N ATOM 473 CA LEU A 31 -1.159 -4.824 -3.174 1.00 0.00 C ATOM 474 C LEU A 31 -2.041 -5.926 -2.597 1.00 0.00 C ATOM 475 O LEU A 31 -1.661 -7.098 -2.591 1.00 0.00 O ATOM 476 CB LEU A 31 -0.519 -4.025 -2.038 1.00 0.00 C ATOM 477 CG LEU A 31 0.288 -4.964 -1.144 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.687 -4.386 -0.921 1.00 0.00 C ATOM 479 CD2 LEU A 31 -0.423 -5.112 0.200 1.00 0.00 C ATOM 0 H LEU A 31 -1.963 -2.964 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.377 -5.283 -3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.128 -3.249 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.290 -3.523 -1.453 1.00 0.00 H new ATOM 0 HG LEU A 31 0.375 -5.939 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.261 -5.058 -0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.193 -4.277 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.606 -3.411 -0.441 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.149 -5.782 0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.507 -4.135 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.419 -5.525 0.041 1.00 0.00 H new ATOM 491 N THR A 32 -3.219 -5.544 -2.115 1.00 0.00 N ATOM 492 CA THR A 32 -4.146 -6.510 -1.542 1.00 0.00 C ATOM 493 C THR A 32 -4.609 -7.497 -2.606 1.00 0.00 C ATOM 494 O THR A 32 -4.703 -8.699 -2.356 1.00 0.00 O ATOM 495 CB THR A 32 -5.358 -5.784 -0.951 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.014 -4.430 -0.688 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.781 -6.467 0.350 1.00 0.00 C ATOM 0 H THR A 32 -3.552 -4.580 -2.110 1.00 0.00 H new ATOM 0 HA THR A 32 -3.633 -7.058 -0.752 1.00 0.00 H new ATOM 0 HB THR A 32 -6.184 -5.819 -1.661 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.958 -3.937 -1.533 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.644 -5.949 0.769 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.044 -7.505 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.957 -6.435 1.063 1.00 0.00 H new ATOM 505 N VAL A 33 -4.895 -6.985 -3.797 1.00 0.00 N ATOM 506 CA VAL A 33 -5.346 -7.832 -4.894 1.00 0.00 C ATOM 507 C VAL A 33 -4.314 -8.916 -5.189 1.00 0.00 C ATOM 508 O VAL A 33 -4.661 -10.082 -5.368 1.00 0.00 O ATOM 509 CB VAL A 33 -5.578 -6.988 -6.149 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.682 -7.903 -7.370 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.875 -6.193 -5.994 1.00 0.00 C ATOM 0 H VAL A 33 -4.823 -5.994 -4.027 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.283 -8.306 -4.601 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.743 -6.300 -6.284 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.847 -7.300 -8.263 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.757 -8.469 -7.480 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.516 -8.592 -7.238 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.042 -5.591 -6.887 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.710 -6.881 -5.859 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.799 -5.539 -5.125 1.00 0.00 H new ATOM 521 N LEU A 34 -3.047 -8.527 -5.235 1.00 0.00 N ATOM 522 CA LEU A 34 -1.975 -9.478 -5.508 1.00 0.00 C ATOM 523 C LEU A 34 -1.930 -10.560 -4.435 1.00 0.00 C ATOM 524 O LEU A 34 -1.901 -11.752 -4.744 1.00 0.00 O ATOM 525 CB LEU A 34 -0.639 -8.745 -5.536 1.00 0.00 C ATOM 526 CG LEU A 34 -0.583 -7.819 -6.762 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.677 -6.951 -6.703 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.564 -8.650 -8.054 1.00 0.00 C ATOM 0 H LEU A 34 -2.736 -7.567 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.165 -9.946 -6.474 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.513 -8.164 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.180 -9.463 -5.573 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.467 -7.181 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.710 -6.298 -7.575 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.660 -6.346 -5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.559 -7.591 -6.696 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.524 -7.983 -8.915 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.312 -9.298 -8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.466 -9.259 -8.108 1.00 0.00 H new ATOM 540 N ALA A 35 -1.927 -10.138 -3.177 1.00 0.00 N ATOM 541 CA ALA A 35 -1.887 -11.082 -2.067 1.00 0.00 C ATOM 542 C ALA A 35 -3.059 -12.048 -2.157 1.00 0.00 C ATOM 543 O ALA A 35 -2.956 -13.204 -1.755 1.00 0.00 O ATOM 544 CB ALA A 35 -1.943 -10.329 -0.736 1.00 0.00 C ATOM 0 H ALA A 35 -1.952 -9.156 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.956 -11.645 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.913 -11.043 0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.090 -9.655 -0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.867 -9.753 -0.683 1.00 0.00 H new ATOM 550 N LEU A 36 -4.172 -11.558 -2.688 1.00 0.00 N ATOM 551 CA LEU A 36 -5.369 -12.388 -2.825 1.00 0.00 C ATOM 552 C LEU A 36 -5.141 -13.497 -3.848 1.00 0.00 C ATOM 553 O LEU A 36 -5.365 -14.675 -3.562 1.00 0.00 O ATOM 554 CB LEU A 36 -6.563 -11.531 -3.255 1.00 0.00 C ATOM 555 CG LEU A 36 -7.801 -11.925 -2.442 1.00 0.00 C ATOM 556 CD1 LEU A 36 -8.993 -11.074 -2.883 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.119 -13.405 -2.677 1.00 0.00 C ATOM 0 H LEU A 36 -4.274 -10.602 -3.028 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.581 -12.840 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.338 -10.475 -3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.756 -11.667 -4.319 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.606 -11.759 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.874 -11.354 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.769 -10.020 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.187 -11.240 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.000 -13.684 -2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.313 -13.572 -3.737 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.271 -14.014 -2.363 1.00 0.00 H new ATOM 569 N LEU A 37 -4.694 -13.115 -5.037 1.00 0.00 N ATOM 570 CA LEU A 37 -4.437 -14.086 -6.095 1.00 0.00 C ATOM 571 C LEU A 37 -3.302 -15.020 -5.695 1.00 0.00 C ATOM 572 O LEU A 37 -3.309 -16.204 -6.033 1.00 0.00 O ATOM 573 CB LEU A 37 -4.076 -13.359 -7.391 1.00 0.00 C ATOM 574 CG LEU A 37 -5.187 -12.369 -7.750 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.774 -11.560 -8.981 1.00 0.00 C ATOM 576 CD2 LEU A 37 -6.485 -13.126 -8.051 1.00 0.00 C ATOM 0 H LEU A 37 -4.503 -12.146 -5.293 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.339 -14.677 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.129 -12.832 -7.273 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.941 -14.079 -8.198 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.350 -11.697 -6.908 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.566 -10.855 -9.236 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.856 -11.012 -8.765 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.605 -12.235 -9.820 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.271 -12.414 -8.306 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.325 -13.804 -8.889 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.784 -13.698 -7.173 1.00 0.00 H new ATOM 588 N SER A 38 -2.327 -14.482 -4.971 1.00 0.00 N ATOM 589 CA SER A 38 -1.190 -15.281 -4.532 1.00 0.00 C ATOM 590 C SER A 38 -1.644 -16.376 -3.570 1.00 0.00 C ATOM 591 O SER A 38 -1.268 -17.539 -3.716 1.00 0.00 O ATOM 592 CB SER A 38 -0.163 -14.388 -3.838 1.00 0.00 C ATOM 593 OG SER A 38 0.088 -13.246 -4.646 1.00 0.00 O ATOM 0 H SER A 38 -2.301 -13.505 -4.678 1.00 0.00 H new ATOM 0 HA SER A 38 -0.737 -15.746 -5.408 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.533 -14.081 -2.860 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.762 -14.940 -3.671 1.00 0.00 H new ATOM 0 HG SER A 38 -0.544 -12.535 -4.413 1.00 0.00 H new ATOM 599 N HIS A 39 -2.453 -15.997 -2.587 1.00 0.00 N ATOM 600 CA HIS A 39 -2.950 -16.957 -1.608 1.00 0.00 C ATOM 601 C HIS A 39 -3.698 -18.090 -2.301 1.00 0.00 C ATOM 602 O HIS A 39 -3.544 -19.257 -1.944 1.00 0.00 O ATOM 603 CB HIS A 39 -3.886 -16.256 -0.619 1.00 0.00 C ATOM 604 CG HIS A 39 -3.605 -16.750 0.773 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.764 -18.080 1.132 1.00 0.00 N ATOM 606 CD2 HIS A 39 -3.173 -16.106 1.905 1.00 0.00 C ATOM 607 CE1 HIS A 39 -3.436 -18.190 2.433 1.00 0.00 C ATOM 608 NE2 HIS A 39 -3.067 -17.017 2.952 1.00 0.00 N ATOM 0 H HIS A 39 -2.777 -15.040 -2.447 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.098 -17.374 -1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.743 -15.177 -0.669 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.925 -16.453 -0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.949 -15.052 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.468 -19.115 2.989 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.771 -16.829 3.910 1.00 0.00 H new ATOM 616 N ARG A 40 -4.510 -17.737 -3.293 1.00 0.00 N ATOM 617 CA ARG A 40 -5.279 -18.733 -4.031 1.00 0.00 C ATOM 618 C ARG A 40 -4.347 -19.717 -4.732 1.00 0.00 C ATOM 619 O ARG A 40 -4.581 -20.926 -4.717 1.00 0.00 O ATOM 620 CB ARG A 40 -6.171 -18.044 -5.064 1.00 0.00 C ATOM 621 CG ARG A 40 -7.314 -17.317 -4.352 1.00 0.00 C ATOM 622 CD ARG A 40 -8.285 -16.751 -5.391 1.00 0.00 C ATOM 623 NE ARG A 40 -9.389 -17.679 -5.605 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.326 -17.433 -6.515 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.267 -16.346 -7.235 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.305 -18.279 -6.691 1.00 0.00 N ATOM 0 H ARG A 40 -4.652 -16.776 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.902 -19.282 -3.324 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.585 -17.336 -5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.573 -18.780 -5.761 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.837 -18.004 -3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.918 -16.512 -3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.669 -15.788 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.762 -16.574 -6.331 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.443 -18.531 -5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.502 -15.685 -7.099 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.986 -16.157 -7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.351 -19.130 -6.130 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.024 -18.089 -7.390 1.00 0.00 H new ATOM 640 N ARG A 41 -3.293 -19.193 -5.346 1.00 0.00 N ATOM 641 CA ARG A 41 -2.334 -20.037 -6.050 1.00 0.00 C ATOM 642 C ARG A 41 -1.597 -20.943 -5.069 1.00 0.00 C ATOM 643 O ARG A 41 -1.349 -22.114 -5.357 1.00 0.00 O ATOM 644 CB ARG A 41 -1.326 -19.166 -6.802 1.00 0.00 C ATOM 645 CG ARG A 41 -2.073 -18.221 -7.746 1.00 0.00 C ATOM 646 CD ARG A 41 -1.720 -18.559 -9.196 1.00 0.00 C ATOM 647 NE ARG A 41 -0.327 -18.226 -9.464 1.00 0.00 N ATOM 648 CZ ARG A 41 0.182 -18.341 -10.687 1.00 0.00 C ATOM 649 NH1 ARG A 41 -0.568 -18.758 -11.671 1.00 0.00 N ATOM 650 NH2 ARG A 41 1.433 -18.038 -10.904 1.00 0.00 N ATOM 0 H ARG A 41 -3.081 -18.196 -5.371 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.878 -20.658 -6.762 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.726 -18.592 -6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.638 -19.794 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.148 -18.312 -7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.806 -17.187 -7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.891 -19.619 -9.382 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.371 -18.008 -9.875 1.00 0.00 H new ATOM 0 HE ARG A 41 0.267 -17.900 -8.702 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.545 -18.996 -11.502 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.177 -18.846 -12.609 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.020 -17.713 -10.136 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.824 -18.126 -11.842 1.00 0.00 H new ATOM 664 N THR A 42 -1.248 -20.394 -3.910 1.00 0.00 N ATOM 665 CA THR A 42 -0.540 -21.162 -2.895 1.00 0.00 C ATOM 666 C THR A 42 -1.388 -22.340 -2.430 1.00 0.00 C ATOM 667 O THR A 42 -0.892 -23.460 -2.300 1.00 0.00 O ATOM 668 CB THR A 42 -0.208 -20.268 -1.699 1.00 0.00 C ATOM 669 OG1 THR A 42 0.616 -19.193 -2.128 1.00 0.00 O ATOM 670 CG2 THR A 42 0.528 -21.085 -0.635 1.00 0.00 C ATOM 0 H THR A 42 -1.443 -19.427 -3.652 1.00 0.00 H new ATOM 0 HA THR A 42 0.384 -21.541 -3.332 1.00 0.00 H new ATOM 0 HB THR A 42 -1.131 -19.872 -1.274 1.00 0.00 H new ATOM 0 HG1 THR A 42 0.088 -18.573 -2.673 1.00 0.00 H new ATOM 0 HG21 THR A 42 0.763 -20.446 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.106 -21.909 -0.306 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.451 -21.483 -1.056 1.00 0.00 H new ATOM 678 N LEU A 43 -2.666 -22.081 -2.180 1.00 0.00 N ATOM 679 CA LEU A 43 -3.569 -23.131 -1.727 1.00 0.00 C ATOM 680 C LEU A 43 -3.684 -24.230 -2.778 1.00 0.00 C ATOM 681 O LEU A 43 -3.689 -25.417 -2.453 1.00 0.00 O ATOM 682 CB LEU A 43 -4.956 -22.543 -1.447 1.00 0.00 C ATOM 683 CG LEU A 43 -5.352 -22.822 0.006 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.736 -22.231 0.280 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.391 -24.334 0.245 1.00 0.00 C ATOM 0 H LEU A 43 -3.097 -21.162 -2.282 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.164 -23.561 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.950 -21.469 -1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.690 -22.980 -2.124 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.621 -22.366 0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.018 -22.429 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.712 -21.155 0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.465 -22.687 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.673 -24.532 1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.122 -24.789 -0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.406 -24.759 0.050 1.00 0.00 H new