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 USER MOD Single : A 21 SER OG : rot 98:sc= 1.26 USER MOD Single : A 28 SER OG : rot 180:sc= 0 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= -0.168 X(o=-0.17,f=-0.015) USER MOD Single : A 42 THR OG1 : rot 73:sc= 0.912 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.192 18.528 -1.936 1.00 0.00 N ATOM 212 CA LEU A 16 -1.938 17.799 -1.839 1.00 0.00 C ATOM 213 C LEU A 16 -2.103 16.554 -0.984 1.00 0.00 C ATOM 214 O LEU A 16 -1.471 15.528 -1.239 1.00 0.00 O ATOM 215 CB LEU A 16 -0.851 18.702 -1.238 1.00 0.00 C ATOM 216 CG LEU A 16 0.332 18.823 -2.203 1.00 0.00 C ATOM 217 CD1 LEU A 16 0.913 17.433 -2.478 1.00 0.00 C ATOM 218 CD2 LEU A 16 -0.145 19.453 -3.517 1.00 0.00 C ATOM 0 HA LEU A 16 -1.640 17.494 -2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.263 19.690 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.513 18.292 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 16 1.102 19.453 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.755 17.520 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.252 16.989 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.146 16.799 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.696 19.540 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.916 18.824 -3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.555 20.443 -3.318 1.00 0.00 H new ATOM 230 N ILE A 17 -2.954 16.649 0.028 1.00 0.00 N ATOM 231 CA ILE A 17 -3.196 15.522 0.916 1.00 0.00 C ATOM 232 C ILE A 17 -3.968 14.426 0.189 1.00 0.00 C ATOM 233 O ILE A 17 -3.724 13.238 0.397 1.00 0.00 O ATOM 234 CB ILE A 17 -3.989 15.983 2.140 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.852 14.946 3.257 1.00 0.00 C ATOM 236 CG2 ILE A 17 -5.465 16.138 1.769 1.00 0.00 C ATOM 237 CD1 ILE A 17 -2.759 15.387 4.232 1.00 0.00 C ATOM 0 H ILE A 17 -3.485 17.490 0.253 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.234 15.122 1.237 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.599 16.942 2.482 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.800 14.835 3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.606 13.972 2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.027 16.466 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.565 16.877 0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.856 15.181 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.661 14.648 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.811 15.475 3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.024 16.352 4.664 1.00 0.00 H new ATOM 249 N LEU A 18 -4.901 14.833 -0.666 1.00 0.00 N ATOM 250 CA LEU A 18 -5.704 13.876 -1.416 1.00 0.00 C ATOM 251 C LEU A 18 -4.840 13.107 -2.403 1.00 0.00 C ATOM 252 O LEU A 18 -4.979 11.893 -2.542 1.00 0.00 O ATOM 253 CB LEU A 18 -6.818 14.608 -2.170 1.00 0.00 C ATOM 254 CG LEU A 18 -7.999 14.852 -1.230 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.738 16.122 -1.658 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.957 13.661 -1.294 1.00 0.00 C ATOM 0 H LEU A 18 -5.118 15.812 -0.855 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.144 13.170 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.446 15.557 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.139 14.017 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.632 14.970 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.580 16.296 -0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.057 16.972 -1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.104 16.004 -2.678 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.799 13.835 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.323 13.543 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.432 12.755 -0.990 1.00 0.00 H new ATOM 268 N THR A 19 -3.948 13.818 -3.083 1.00 0.00 N ATOM 269 CA THR A 19 -3.067 13.188 -4.057 1.00 0.00 C ATOM 270 C THR A 19 -2.189 12.139 -3.383 1.00 0.00 C ATOM 271 O THR A 19 -2.054 11.020 -3.878 1.00 0.00 O ATOM 272 CB THR A 19 -2.183 14.246 -4.724 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.000 15.303 -5.213 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.412 13.617 -5.889 1.00 0.00 C ATOM 0 H THR A 19 -3.817 14.824 -2.979 1.00 0.00 H new ATOM 0 HA THR A 19 -3.681 12.700 -4.814 1.00 0.00 H new ATOM 0 HB THR A 19 -1.475 14.637 -3.994 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.436 15.982 -5.639 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.784 14.373 -6.361 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.785 12.807 -5.516 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.117 13.223 -6.621 1.00 0.00 H new ATOM 282 N LEU A 20 -1.598 12.508 -2.252 1.00 0.00 N ATOM 283 CA LEU A 20 -0.737 11.589 -1.518 1.00 0.00 C ATOM 284 C LEU A 20 -1.549 10.423 -0.963 1.00 0.00 C ATOM 285 O LEU A 20 -1.083 9.284 -0.941 1.00 0.00 O ATOM 286 CB LEU A 20 -0.044 12.327 -0.370 1.00 0.00 C ATOM 287 CG LEU A 20 1.414 12.606 -0.742 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.465 13.482 -1.996 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.105 13.333 0.414 1.00 0.00 C ATOM 0 H LEU A 20 -1.698 13.430 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 20 0.015 11.198 -2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.562 13.263 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.089 11.728 0.540 1.00 0.00 H new ATOM 0 HG LEU A 20 1.924 11.663 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.504 13.680 -2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.973 12.966 -2.821 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.954 14.425 -1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.144 13.532 0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.593 14.275 0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.071 12.710 1.308 1.00 0.00 H new ATOM 301 N SER A 21 -2.766 10.718 -0.516 1.00 0.00 N ATOM 302 CA SER A 21 -3.634 9.685 0.038 1.00 0.00 C ATOM 303 C SER A 21 -4.060 8.706 -1.049 1.00 0.00 C ATOM 304 O SER A 21 -3.978 7.491 -0.871 1.00 0.00 O ATOM 305 CB SER A 21 -4.871 10.326 0.664 1.00 0.00 C ATOM 306 OG SER A 21 -4.468 11.210 1.703 1.00 0.00 O ATOM 0 H SER A 21 -3.170 11.654 -0.526 1.00 0.00 H new ATOM 0 HA SER A 21 -3.080 9.141 0.803 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.435 10.870 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.532 9.556 1.062 1.00 0.00 H new ATOM 0 HG SER A 21 -4.442 12.128 1.360 1.00 0.00 H new ATOM 312 N LEU A 22 -4.516 9.243 -2.177 1.00 0.00 N ATOM 313 CA LEU A 22 -4.952 8.403 -3.286 1.00 0.00 C ATOM 314 C LEU A 22 -3.841 7.452 -3.707 1.00 0.00 C ATOM 315 O LEU A 22 -4.083 6.268 -3.932 1.00 0.00 O ATOM 316 CB LEU A 22 -5.358 9.275 -4.475 1.00 0.00 C ATOM 317 CG LEU A 22 -6.869 9.166 -4.701 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.608 9.711 -3.476 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.258 9.981 -5.934 1.00 0.00 C ATOM 0 H LEU A 22 -4.593 10.246 -2.346 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.810 7.817 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.082 10.313 -4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.823 8.959 -5.370 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.140 8.121 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.683 9.634 -3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.330 9.132 -2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.338 10.756 -3.323 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.333 9.905 -6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.988 11.026 -5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.731 9.595 -6.806 1.00 0.00 H new ATOM 331 N ILE A 23 -2.625 7.974 -3.813 1.00 0.00 N ATOM 332 CA ILE A 23 -1.489 7.155 -4.211 1.00 0.00 C ATOM 333 C ILE A 23 -1.351 5.940 -3.295 1.00 0.00 C ATOM 334 O ILE A 23 -1.440 4.798 -3.746 1.00 0.00 O ATOM 335 CB ILE A 23 -0.205 7.986 -4.153 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.037 8.756 -5.467 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.000 7.062 -3.945 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.095 9.776 -5.325 1.00 0.00 C ATOM 0 H ILE A 23 -2.402 8.952 -3.630 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.656 6.808 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.267 8.689 -3.322 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.184 8.064 -6.280 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.967 9.263 -5.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.912 7.657 -3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.882 6.515 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.064 6.356 -4.773 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.212 10.322 -6.261 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.856 10.476 -4.524 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.024 9.258 -5.089 1.00 0.00 H new ATOM 350 N LEU A 24 -1.126 6.194 -2.008 1.00 0.00 N ATOM 351 CA LEU A 24 -0.970 5.115 -1.042 1.00 0.00 C ATOM 352 C LEU A 24 -2.186 4.209 -1.055 1.00 0.00 C ATOM 353 O LEU A 24 -2.066 2.998 -0.886 1.00 0.00 O ATOM 354 CB LEU A 24 -0.776 5.702 0.359 1.00 0.00 C ATOM 355 CG LEU A 24 -0.712 4.570 1.384 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.427 4.829 2.370 1.00 0.00 C ATOM 357 CD2 LEU A 24 -2.037 4.503 2.142 1.00 0.00 C ATOM 0 H LEU A 24 -1.048 7.132 -1.614 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.094 4.526 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.141 6.290 0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.597 6.377 0.598 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.533 3.625 0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.469 4.019 3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.372 4.879 1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.254 5.773 2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.997 3.697 2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.212 5.450 2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.849 4.315 1.440 1.00 0.00 H new ATOM 369 N VAL A 25 -3.351 4.800 -1.254 1.00 0.00 N ATOM 370 CA VAL A 25 -4.592 4.029 -1.284 1.00 0.00 C ATOM 371 C VAL A 25 -4.598 3.069 -2.469 1.00 0.00 C ATOM 372 O VAL A 25 -4.918 1.890 -2.323 1.00 0.00 O ATOM 373 CB VAL A 25 -5.794 4.969 -1.379 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.064 4.158 -1.636 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.941 5.742 -0.065 1.00 0.00 C ATOM 0 H VAL A 25 -3.469 5.803 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.659 3.451 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.640 5.669 -2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.918 4.831 -1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.961 3.608 -2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.219 3.456 -0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.798 6.413 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.092 5.040 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.038 6.324 0.118 1.00 0.00 H new ATOM 385 N LEU A 26 -4.243 3.583 -3.642 1.00 0.00 N ATOM 386 CA LEU A 26 -4.209 2.763 -4.846 1.00 0.00 C ATOM 387 C LEU A 26 -3.161 1.662 -4.719 1.00 0.00 C ATOM 388 O LEU A 26 -3.397 0.517 -5.109 1.00 0.00 O ATOM 389 CB LEU A 26 -3.886 3.637 -6.060 1.00 0.00 C ATOM 390 CG LEU A 26 -5.159 3.864 -6.875 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.916 4.967 -7.908 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.547 2.568 -7.596 1.00 0.00 C ATOM 0 H LEU A 26 -3.976 4.557 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.188 2.302 -4.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.474 4.592 -5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.127 3.156 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.966 4.163 -6.206 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.824 5.128 -8.489 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.643 5.890 -7.397 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.107 4.669 -8.575 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.455 2.732 -8.176 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.739 2.267 -8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.723 1.782 -6.862 1.00 0.00 H new ATOM 404 N ILE A 27 -2.003 2.013 -4.168 1.00 0.00 N ATOM 405 CA ILE A 27 -0.927 1.045 -3.994 1.00 0.00 C ATOM 406 C ILE A 27 -1.326 -0.016 -2.976 1.00 0.00 C ATOM 407 O ILE A 27 -1.158 -1.213 -3.213 1.00 0.00 O ATOM 408 CB ILE A 27 0.346 1.753 -3.527 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.840 2.689 -4.634 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.426 0.714 -3.215 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.981 3.560 -4.098 1.00 0.00 C ATOM 0 H ILE A 27 -1.787 2.953 -3.837 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.739 0.562 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 27 0.132 2.331 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.184 2.108 -5.490 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.022 3.318 -4.984 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.332 1.220 -2.882 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.073 0.047 -2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.643 0.134 -4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.332 4.226 -4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.622 4.152 -3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.802 2.923 -3.769 1.00 0.00 H new ATOM 423 N SER A 28 -1.851 0.428 -1.841 1.00 0.00 N ATOM 424 CA SER A 28 -2.269 -0.499 -0.795 1.00 0.00 C ATOM 425 C SER A 28 -3.246 -1.532 -1.351 1.00 0.00 C ATOM 426 O SER A 28 -3.128 -2.726 -1.080 1.00 0.00 O ATOM 427 CB SER A 28 -2.929 0.265 0.351 1.00 0.00 C ATOM 428 OG SER A 28 -3.940 -0.542 0.936 1.00 0.00 O ATOM 0 H SER A 28 -1.997 1.413 -1.622 1.00 0.00 H new ATOM 0 HA SER A 28 -1.385 -1.016 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.184 0.534 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.360 1.196 -0.018 1.00 0.00 H new ATOM 0 HG SER A 28 -4.363 -0.053 1.673 1.00 0.00 H new ATOM 434 N LEU A 29 -4.212 -1.061 -2.125 1.00 0.00 N ATOM 435 CA LEU A 29 -5.207 -1.949 -2.709 1.00 0.00 C ATOM 436 C LEU A 29 -4.545 -2.999 -3.590 1.00 0.00 C ATOM 437 O LEU A 29 -4.854 -4.186 -3.499 1.00 0.00 O ATOM 438 CB LEU A 29 -6.211 -1.140 -3.537 1.00 0.00 C ATOM 439 CG LEU A 29 -7.577 -1.126 -2.842 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.128 -2.554 -2.751 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.421 -0.544 -1.434 1.00 0.00 C ATOM 0 H LEU A 29 -4.328 -0.076 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.730 -2.455 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.849 -0.120 -3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.305 -1.573 -4.533 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.271 -0.513 -3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.099 -2.538 -2.256 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.238 -2.966 -3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.439 -3.174 -2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.390 -0.532 -0.936 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.726 -1.158 -0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.035 0.473 -1.501 1.00 0.00 H new ATOM 453 N LEU A 30 -3.636 -2.554 -4.444 1.00 0.00 N ATOM 454 CA LEU A 30 -2.935 -3.467 -5.337 1.00 0.00 C ATOM 455 C LEU A 30 -2.084 -4.448 -4.541 1.00 0.00 C ATOM 456 O LEU A 30 -2.054 -5.640 -4.842 1.00 0.00 O ATOM 457 CB LEU A 30 -2.043 -2.672 -6.293 1.00 0.00 C ATOM 458 CG LEU A 30 -1.634 -3.557 -7.472 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.664 -3.425 -8.596 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.259 -3.125 -7.993 1.00 0.00 C ATOM 0 H LEU A 30 -3.367 -1.575 -4.538 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.674 -4.029 -5.908 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.574 -1.791 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.156 -2.317 -5.768 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.587 -4.594 -7.139 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.370 -4.056 -9.435 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.642 -3.738 -8.231 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.714 -2.387 -8.924 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.027 -3.758 -8.832 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.304 -2.086 -8.321 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.479 -3.222 -7.197 1.00 0.00 H new ATOM 472 N LEU A 31 -1.396 -3.943 -3.519 1.00 0.00 N ATOM 473 CA LEU A 31 -0.552 -4.786 -2.690 1.00 0.00 C ATOM 474 C LEU A 31 -1.375 -5.899 -2.053 1.00 0.00 C ATOM 475 O LEU A 31 -0.925 -7.043 -1.969 1.00 0.00 O ATOM 476 CB LEU A 31 0.108 -3.941 -1.595 1.00 0.00 C ATOM 477 CG LEU A 31 1.515 -4.470 -1.319 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.166 -3.650 -0.203 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.427 -5.934 -0.888 1.00 0.00 C ATOM 0 H LEU A 31 -1.409 -2.959 -3.250 1.00 0.00 H new ATOM 0 HA LEU A 31 0.219 -5.234 -3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.155 -2.897 -1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.490 -3.976 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 31 2.117 -4.388 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.169 -4.031 -0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.227 -2.605 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.567 -3.729 0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.429 -6.316 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.824 -6.011 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.966 -6.520 -1.683 1.00 0.00 H new ATOM 491 N THR A 32 -2.580 -5.559 -1.607 1.00 0.00 N ATOM 492 CA THR A 32 -3.457 -6.540 -0.982 1.00 0.00 C ATOM 493 C THR A 32 -3.843 -7.620 -1.987 1.00 0.00 C ATOM 494 O THR A 32 -3.748 -8.810 -1.697 1.00 0.00 O ATOM 495 CB THR A 32 -4.721 -5.855 -0.456 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.435 -5.221 0.781 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.824 -6.897 -0.256 1.00 0.00 C ATOM 0 H THR A 32 -2.969 -4.618 -1.666 1.00 0.00 H new ATOM 0 HA THR A 32 -2.924 -7.001 -0.150 1.00 0.00 H new ATOM 0 HB THR A 32 -5.056 -5.109 -1.177 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.243 -4.781 1.118 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.723 -6.408 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.044 -7.381 -1.207 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.492 -7.645 0.464 1.00 0.00 H new ATOM 505 N VAL A 33 -4.275 -7.195 -3.168 1.00 0.00 N ATOM 506 CA VAL A 33 -4.672 -8.139 -4.208 1.00 0.00 C ATOM 507 C VAL A 33 -3.547 -9.125 -4.495 1.00 0.00 C ATOM 508 O VAL A 33 -3.779 -10.328 -4.610 1.00 0.00 O ATOM 509 CB VAL A 33 -5.030 -7.385 -5.489 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.219 -8.381 -6.634 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.327 -6.605 -5.274 1.00 0.00 C ATOM 0 H VAL A 33 -4.359 -6.213 -3.429 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.543 -8.692 -3.856 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.225 -6.694 -5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.474 -7.842 -7.547 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.295 -8.938 -6.788 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.023 -9.074 -6.385 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.583 -6.067 -6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.131 -7.297 -5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.193 -5.894 -4.459 1.00 0.00 H new ATOM 521 N LEU A 34 -2.328 -8.610 -4.614 1.00 0.00 N ATOM 522 CA LEU A 34 -1.176 -9.462 -4.893 1.00 0.00 C ATOM 523 C LEU A 34 -1.023 -10.530 -3.817 1.00 0.00 C ATOM 524 O LEU A 34 -0.903 -11.715 -4.122 1.00 0.00 O ATOM 525 CB LEU A 34 0.088 -8.611 -4.934 1.00 0.00 C ATOM 526 CG LEU A 34 0.132 -7.817 -6.247 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.846 -6.481 -6.026 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.893 -8.625 -7.305 1.00 0.00 C ATOM 0 H LEU A 34 -2.112 -7.617 -4.523 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.331 -9.950 -5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.107 -7.929 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.969 -9.247 -4.852 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.887 -7.630 -6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.873 -5.924 -6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.310 -5.902 -5.274 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.864 -6.665 -5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.925 -8.063 -8.238 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.909 -8.812 -6.958 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.386 -9.575 -7.471 1.00 0.00 H new ATOM 540 N ALA A 35 -1.034 -10.103 -2.557 1.00 0.00 N ATOM 541 CA ALA A 35 -0.899 -11.035 -1.443 1.00 0.00 C ATOM 542 C ALA A 35 -2.072 -12.005 -1.424 1.00 0.00 C ATOM 543 O ALA A 35 -1.936 -13.161 -1.024 1.00 0.00 O ATOM 544 CB ALA A 35 -0.839 -10.268 -0.120 1.00 0.00 C ATOM 0 H ALA A 35 -1.134 -9.125 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 35 0.025 -11.599 -1.570 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.738 -10.973 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.018 -9.594 -0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.754 -9.689 0.007 1.00 0.00 H new ATOM 550 N LEU A 36 -3.228 -11.520 -1.856 1.00 0.00 N ATOM 551 CA LEU A 36 -4.432 -12.353 -1.883 1.00 0.00 C ATOM 552 C LEU A 36 -4.324 -13.416 -2.969 1.00 0.00 C ATOM 553 O LEU A 36 -4.531 -14.604 -2.715 1.00 0.00 O ATOM 554 CB LEU A 36 -5.671 -11.489 -2.129 1.00 0.00 C ATOM 555 CG LEU A 36 -6.644 -11.637 -0.956 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.840 -10.704 -1.163 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.139 -13.084 -0.880 1.00 0.00 C ATOM 0 H LEU A 36 -3.362 -10.566 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.527 -12.846 -0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.381 -10.445 -2.244 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.157 -11.789 -3.057 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.133 -11.377 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.533 -10.809 -0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.492 -9.673 -1.218 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.348 -10.965 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.831 -13.188 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.648 -13.344 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.290 -13.752 -0.733 1.00 0.00 H new ATOM 569 N LEU A 37 -4.003 -12.982 -4.179 1.00 0.00 N ATOM 570 CA LEU A 37 -3.870 -13.901 -5.299 1.00 0.00 C ATOM 571 C LEU A 37 -2.839 -14.977 -4.985 1.00 0.00 C ATOM 572 O LEU A 37 -3.064 -16.159 -5.244 1.00 0.00 O ATOM 573 CB LEU A 37 -3.447 -13.135 -6.558 1.00 0.00 C ATOM 574 CG LEU A 37 -4.652 -12.956 -7.488 1.00 0.00 C ATOM 575 CD1 LEU A 37 -5.095 -14.319 -8.034 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.806 -12.316 -6.707 1.00 0.00 C ATOM 0 H LEU A 37 -3.831 -12.003 -4.410 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.835 -14.377 -5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.041 -12.162 -6.283 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.655 -13.676 -7.075 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.372 -12.311 -8.321 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.952 -14.185 -8.694 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.275 -14.772 -8.591 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.374 -14.970 -7.205 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.664 -12.188 -7.366 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.082 -12.961 -5.873 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.493 -11.344 -6.326 1.00 0.00 H new ATOM 588 N SER A 38 -1.709 -14.560 -4.429 1.00 0.00 N ATOM 589 CA SER A 38 -0.650 -15.501 -4.084 1.00 0.00 C ATOM 590 C SER A 38 -1.184 -16.584 -3.149 1.00 0.00 C ATOM 591 O SER A 38 -0.949 -17.773 -3.363 1.00 0.00 O ATOM 592 CB SER A 38 0.501 -14.762 -3.405 1.00 0.00 C ATOM 593 OG SER A 38 1.324 -14.162 -4.398 1.00 0.00 O ATOM 0 H SER A 38 -1.502 -13.586 -4.209 1.00 0.00 H new ATOM 0 HA SER A 38 -0.290 -15.970 -5.000 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.111 -14.000 -2.730 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.087 -15.454 -2.800 1.00 0.00 H new ATOM 0 HG SER A 38 2.063 -13.685 -3.966 1.00 0.00 H new ATOM 599 N HIS A 39 -1.905 -16.164 -2.114 1.00 0.00 N ATOM 600 CA HIS A 39 -2.465 -17.110 -1.155 1.00 0.00 C ATOM 601 C HIS A 39 -3.358 -18.124 -1.863 1.00 0.00 C ATOM 602 O HIS A 39 -3.238 -19.331 -1.643 1.00 0.00 O ATOM 603 CB HIS A 39 -3.277 -16.359 -0.100 1.00 0.00 C ATOM 604 CG HIS A 39 -2.684 -16.606 1.260 1.00 0.00 C ATOM 605 ND1 HIS A 39 -2.451 -15.580 2.162 1.00 0.00 N ATOM 606 CD2 HIS A 39 -2.270 -17.757 1.885 1.00 0.00 C ATOM 607 CE1 HIS A 39 -1.919 -16.127 3.271 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.788 -17.451 3.155 1.00 0.00 N ATOM 0 H HIS A 39 -2.114 -15.185 -1.919 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.645 -17.642 -0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.278 -15.291 -0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.315 -16.690 -0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.312 -18.748 1.457 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.633 -15.564 4.147 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.415 -18.099 3.848 1.00 0.00 H new ATOM 616 N ARG A 40 -4.254 -17.626 -2.709 1.00 0.00 N ATOM 617 CA ARG A 40 -5.165 -18.498 -3.441 1.00 0.00 C ATOM 618 C ARG A 40 -4.383 -19.492 -4.296 1.00 0.00 C ATOM 619 O ARG A 40 -4.747 -20.663 -4.394 1.00 0.00 O ATOM 620 CB ARG A 40 -6.082 -17.661 -4.337 1.00 0.00 C ATOM 621 CG ARG A 40 -7.296 -18.497 -4.747 1.00 0.00 C ATOM 622 CD ARG A 40 -7.872 -17.954 -6.056 1.00 0.00 C ATOM 623 NE ARG A 40 -6.995 -18.294 -7.171 1.00 0.00 N ATOM 624 CZ ARG A 40 -6.997 -19.514 -7.700 1.00 0.00 C ATOM 625 NH1 ARG A 40 -7.792 -20.432 -7.221 1.00 0.00 N ATOM 626 NH2 ARG A 40 -6.204 -19.794 -8.697 1.00 0.00 N ATOM 0 H ARG A 40 -4.368 -16.631 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.768 -19.051 -2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.406 -16.765 -3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.539 -17.330 -5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.007 -19.541 -4.870 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.053 -18.466 -3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.865 -18.370 -6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.986 -16.872 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.370 -17.584 -7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.412 -20.213 -6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.793 -21.368 -7.627 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.582 -19.077 -9.071 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.206 -20.730 -9.103 1.00 0.00 H new ATOM 640 N ARG A 41 -3.306 -19.016 -4.913 1.00 0.00 N ATOM 641 CA ARG A 41 -2.481 -19.873 -5.755 1.00 0.00 C ATOM 642 C ARG A 41 -1.787 -20.942 -4.916 1.00 0.00 C ATOM 643 O ARG A 41 -1.621 -22.079 -5.358 1.00 0.00 O ATOM 644 CB ARG A 41 -1.433 -19.031 -6.485 1.00 0.00 C ATOM 645 CG ARG A 41 -0.755 -19.882 -7.561 1.00 0.00 C ATOM 646 CD ARG A 41 0.277 -19.034 -8.306 1.00 0.00 C ATOM 647 NE ARG A 41 1.618 -19.566 -8.089 1.00 0.00 N ATOM 648 CZ ARG A 41 2.659 -19.108 -8.776 1.00 0.00 C ATOM 649 NH1 ARG A 41 2.491 -18.164 -9.662 1.00 0.00 N ATOM 650 NH2 ARG A 41 3.849 -19.598 -8.565 1.00 0.00 N ATOM 0 H ARG A 41 -2.987 -18.050 -4.846 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.125 -20.364 -6.485 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.903 -18.159 -6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.691 -18.661 -5.778 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.271 -20.746 -7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.499 -20.265 -8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.050 -19.025 -9.372 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.227 -18.001 -7.961 1.00 0.00 H new ATOM 0 HE ARG A 41 1.759 -20.303 -7.398 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.561 -17.779 -9.826 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.290 -17.812 -10.190 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.982 -20.334 -7.872 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.647 -19.245 -9.093 1.00 0.00 H new ATOM 664 N THR A 42 -1.387 -20.569 -3.705 1.00 0.00 N ATOM 665 CA THR A 42 -0.713 -21.504 -2.812 1.00 0.00 C ATOM 666 C THR A 42 -1.609 -22.704 -2.524 1.00 0.00 C ATOM 667 O THR A 42 -1.171 -23.852 -2.605 1.00 0.00 O ATOM 668 CB THR A 42 -0.352 -20.807 -1.499 1.00 0.00 C ATOM 669 OG1 THR A 42 0.283 -19.568 -1.782 1.00 0.00 O ATOM 670 CG2 THR A 42 0.592 -21.695 -0.689 1.00 0.00 C ATOM 0 H THR A 42 -1.517 -19.633 -3.321 1.00 0.00 H new ATOM 0 HA THR A 42 0.198 -21.851 -3.299 1.00 0.00 H new ATOM 0 HB THR A 42 -1.259 -20.627 -0.922 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.381 -18.928 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 42 0.848 -21.196 0.246 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.102 -22.644 -0.472 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.500 -21.879 -1.263 1.00 0.00 H new ATOM 678 N LEU A 43 -2.865 -22.432 -2.188 1.00 0.00 N ATOM 679 CA LEU A 43 -3.814 -23.498 -1.888 1.00 0.00 C ATOM 680 C LEU A 43 -4.067 -24.351 -3.126 1.00 0.00 C ATOM 681 O LEU A 43 -4.187 -25.573 -3.036 1.00 0.00 O ATOM 682 CB LEU A 43 -5.135 -22.899 -1.397 1.00 0.00 C ATOM 683 CG LEU A 43 -5.214 -22.998 0.129 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.224 -21.978 0.655 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.663 -24.408 0.521 1.00 0.00 C ATOM 0 H LEU A 43 -3.248 -21.489 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.390 -24.129 -1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.210 -21.857 -1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.975 -23.427 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.234 -22.792 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.280 -22.049 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.908 -20.974 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.205 -22.183 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.721 -24.483 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.644 -24.610 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.945 -25.136 0.145 1.00 0.00 H new