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 80:sc= 0.538 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 109:sc= 0.944 USER MOD Single : A 32 THR OG1 : rot 81:sc= 1.1 USER MOD Single : A 38 SER OG : rot -62:sc= 0.614 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 80:sc= 0.925 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.548 18.560 -2.144 1.00 0.00 N ATOM 212 CA LEU A 16 -2.258 17.889 -2.054 1.00 0.00 C ATOM 213 C LEU A 16 -2.378 16.608 -1.240 1.00 0.00 C ATOM 214 O LEU A 16 -1.788 15.583 -1.587 1.00 0.00 O ATOM 215 CB LEU A 16 -1.229 18.816 -1.404 1.00 0.00 C ATOM 216 CG LEU A 16 -1.078 20.086 -2.243 1.00 0.00 C ATOM 217 CD1 LEU A 16 -1.065 21.309 -1.323 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.234 20.025 -3.027 1.00 0.00 C ATOM 0 HA LEU A 16 -1.930 17.636 -3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.544 19.072 -0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.269 18.307 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.915 20.163 -2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.957 22.214 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.999 21.353 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.229 21.232 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.343 20.930 -3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.070 19.947 -2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.226 19.155 -3.683 1.00 0.00 H new ATOM 230 N ILE A 17 -3.145 16.674 -0.158 1.00 0.00 N ATOM 231 CA ILE A 17 -3.334 15.512 0.703 1.00 0.00 C ATOM 232 C ILE A 17 -4.055 14.406 -0.051 1.00 0.00 C ATOM 233 O ILE A 17 -3.713 13.233 0.080 1.00 0.00 O ATOM 234 CB ILE A 17 -4.147 15.900 1.941 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.380 16.961 2.742 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.389 14.661 2.810 1.00 0.00 C ATOM 237 CD1 ILE A 17 -2.426 16.293 3.738 1.00 0.00 C ATOM 0 H ILE A 17 -3.642 17.512 0.143 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.354 15.151 1.014 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.109 16.308 1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.817 17.602 2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.083 17.601 3.275 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.968 14.941 3.690 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.939 13.916 2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.432 14.244 3.123 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.890 17.059 4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.997 15.672 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.712 15.672 3.197 1.00 0.00 H new ATOM 249 N LEU A 18 -5.051 14.783 -0.839 1.00 0.00 N ATOM 250 CA LEU A 18 -5.809 13.806 -1.603 1.00 0.00 C ATOM 251 C LEU A 18 -4.887 13.006 -2.512 1.00 0.00 C ATOM 252 O LEU A 18 -5.037 11.794 -2.642 1.00 0.00 O ATOM 253 CB LEU A 18 -6.881 14.508 -2.444 1.00 0.00 C ATOM 254 CG LEU A 18 -8.274 14.043 -2.012 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.335 14.788 -2.825 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.413 12.538 -2.257 1.00 0.00 C ATOM 0 H LEU A 18 -5.351 15.750 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.292 13.124 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.797 15.588 -2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.727 14.289 -3.501 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.411 14.253 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.327 14.457 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.240 15.860 -2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.195 14.578 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.405 12.209 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.274 12.328 -3.317 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.658 12.004 -1.679 1.00 0.00 H new ATOM 268 N THR A 19 -3.936 13.691 -3.136 1.00 0.00 N ATOM 269 CA THR A 19 -3.003 13.024 -4.031 1.00 0.00 C ATOM 270 C THR A 19 -2.170 12.005 -3.262 1.00 0.00 C ATOM 271 O THR A 19 -2.096 10.836 -3.642 1.00 0.00 O ATOM 272 CB THR A 19 -2.079 14.060 -4.684 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.517 15.365 -4.331 1.00 0.00 O ATOM 274 CG2 THR A 19 -2.107 13.908 -6.208 1.00 0.00 C ATOM 0 H THR A 19 -3.793 14.696 -3.040 1.00 0.00 H new ATOM 0 HA THR A 19 -3.569 12.505 -4.805 1.00 0.00 H new ATOM 0 HB THR A 19 -1.060 13.902 -4.332 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.197 15.585 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.447 14.649 -6.660 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.770 12.908 -6.480 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.124 14.059 -6.570 1.00 0.00 H new ATOM 282 N LEU A 20 -1.550 12.457 -2.176 1.00 0.00 N ATOM 283 CA LEU A 20 -0.728 11.573 -1.360 1.00 0.00 C ATOM 284 C LEU A 20 -1.566 10.412 -0.843 1.00 0.00 C ATOM 285 O LEU A 20 -1.120 9.262 -0.839 1.00 0.00 O ATOM 286 CB LEU A 20 -0.140 12.351 -0.180 1.00 0.00 C ATOM 287 CG LEU A 20 1.324 12.695 -0.466 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.422 13.442 -1.798 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.867 13.583 0.655 1.00 0.00 C ATOM 0 H LEU A 20 -1.601 13.420 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 20 0.084 11.181 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.712 13.264 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.213 11.758 0.731 1.00 0.00 H new ATOM 0 HG LEU A 20 1.909 11.777 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.464 13.687 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.034 12.811 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.837 14.360 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.909 13.828 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.282 14.501 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.797 13.053 1.605 1.00 0.00 H new ATOM 301 N SER A 21 -2.785 10.724 -0.411 1.00 0.00 N ATOM 302 CA SER A 21 -3.689 9.704 0.107 1.00 0.00 C ATOM 303 C SER A 21 -4.016 8.683 -0.976 1.00 0.00 C ATOM 304 O SER A 21 -3.889 7.478 -0.765 1.00 0.00 O ATOM 305 CB SER A 21 -4.983 10.352 0.603 1.00 0.00 C ATOM 306 OG SER A 21 -5.991 9.357 0.720 1.00 0.00 O ATOM 0 H SER A 21 -3.167 11.670 -0.410 1.00 0.00 H new ATOM 0 HA SER A 21 -3.196 9.197 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.816 10.833 1.567 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.303 11.130 -0.090 1.00 0.00 H new ATOM 0 HG SER A 21 -6.821 9.768 1.039 1.00 0.00 H new ATOM 312 N LEU A 22 -4.434 9.173 -2.137 1.00 0.00 N ATOM 313 CA LEU A 22 -4.778 8.289 -3.246 1.00 0.00 C ATOM 314 C LEU A 22 -3.646 7.309 -3.523 1.00 0.00 C ATOM 315 O LEU A 22 -3.885 6.127 -3.759 1.00 0.00 O ATOM 316 CB LEU A 22 -5.053 9.114 -4.504 1.00 0.00 C ATOM 317 CG LEU A 22 -6.523 8.970 -4.903 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.845 9.954 -6.030 1.00 0.00 C ATOM 319 CD2 LEU A 22 -6.783 7.539 -5.387 1.00 0.00 C ATOM 0 H LEU A 22 -4.543 10.168 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.672 7.728 -2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.816 10.162 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.410 8.779 -5.318 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.155 9.184 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.892 9.851 -6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.660 10.972 -5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.213 9.740 -6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.830 7.436 -5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.150 7.326 -6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.554 6.837 -4.586 1.00 0.00 H new ATOM 331 N ILE A 23 -2.415 7.806 -3.496 1.00 0.00 N ATOM 332 CA ILE A 23 -1.257 6.958 -3.747 1.00 0.00 C ATOM 333 C ILE A 23 -1.206 5.799 -2.754 1.00 0.00 C ATOM 334 O ILE A 23 -1.179 4.634 -3.151 1.00 0.00 O ATOM 335 CB ILE A 23 0.024 7.783 -3.637 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.242 8.560 -4.938 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.207 6.849 -3.394 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.299 9.644 -4.714 1.00 0.00 C ATOM 0 H ILE A 23 -2.194 8.783 -3.305 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.344 6.549 -4.754 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.062 8.484 -2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.563 7.882 -5.729 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.694 9.012 -5.265 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.123 7.435 -3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.049 6.295 -2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.295 6.149 -4.225 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.455 10.197 -5.640 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.960 10.327 -3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.236 9.180 -4.407 1.00 0.00 H new ATOM 350 N LEU A 24 -1.184 6.125 -1.464 1.00 0.00 N ATOM 351 CA LEU A 24 -1.130 5.105 -0.425 1.00 0.00 C ATOM 352 C LEU A 24 -2.338 4.185 -0.513 1.00 0.00 C ATOM 353 O LEU A 24 -2.299 3.044 -0.058 1.00 0.00 O ATOM 354 CB LEU A 24 -1.089 5.778 0.952 1.00 0.00 C ATOM 355 CG LEU A 24 0.319 5.664 1.537 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.417 6.504 2.812 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.617 4.200 1.868 1.00 0.00 C ATOM 0 H LEU A 24 -1.203 7.084 -1.116 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.230 4.507 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.373 6.827 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.810 5.307 1.620 1.00 0.00 H new ATOM 0 HG LEU A 24 1.043 6.028 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.422 6.421 3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.207 7.547 2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.308 6.143 3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.621 4.118 2.285 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.109 3.836 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.552 3.601 0.960 1.00 0.00 H new ATOM 369 N VAL A 25 -3.411 4.691 -1.103 1.00 0.00 N ATOM 370 CA VAL A 25 -4.629 3.900 -1.246 1.00 0.00 C ATOM 371 C VAL A 25 -4.506 2.925 -2.410 1.00 0.00 C ATOM 372 O VAL A 25 -4.734 1.725 -2.256 1.00 0.00 O ATOM 373 CB VAL A 25 -5.830 4.818 -1.476 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.092 3.971 -1.655 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.006 5.742 -0.269 1.00 0.00 C ATOM 0 H VAL A 25 -3.466 5.634 -1.487 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.775 3.334 -0.326 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.662 5.417 -2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.949 4.625 -1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.969 3.312 -2.514 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.259 3.372 -0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.862 6.396 -0.433 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.173 5.143 0.626 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.108 6.346 -0.139 1.00 0.00 H new ATOM 385 N LEU A 26 -4.148 3.450 -3.576 1.00 0.00 N ATOM 386 CA LEU A 26 -4.001 2.624 -4.768 1.00 0.00 C ATOM 387 C LEU A 26 -2.954 1.537 -4.551 1.00 0.00 C ATOM 388 O LEU A 26 -3.176 0.374 -4.887 1.00 0.00 O ATOM 389 CB LEU A 26 -3.592 3.494 -5.958 1.00 0.00 C ATOM 390 CG LEU A 26 -4.712 3.494 -7.000 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.355 4.457 -8.135 1.00 0.00 C ATOM 392 CD2 LEU A 26 -4.892 2.083 -7.569 1.00 0.00 C ATOM 0 H LEU A 26 -3.955 4.441 -3.721 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.960 2.149 -4.973 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.391 4.512 -5.625 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.670 3.115 -6.399 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.641 3.814 -6.527 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.153 4.457 -8.877 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.233 5.463 -7.734 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.424 4.138 -8.604 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.691 2.089 -8.311 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.963 1.759 -8.039 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.150 1.396 -6.763 1.00 0.00 H new ATOM 404 N ILE A 27 -1.813 1.922 -3.993 1.00 0.00 N ATOM 405 CA ILE A 27 -0.742 0.967 -3.745 1.00 0.00 C ATOM 406 C ILE A 27 -1.179 -0.062 -2.709 1.00 0.00 C ATOM 407 O ILE A 27 -0.947 -1.258 -2.877 1.00 0.00 O ATOM 408 CB ILE A 27 0.513 1.700 -3.257 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.738 0.795 -3.422 1.00 0.00 C ATOM 410 CG2 ILE A 27 0.357 2.080 -1.783 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.556 1.256 -4.630 1.00 0.00 C ATOM 0 H ILE A 27 -1.607 2.879 -3.706 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.513 0.450 -4.677 1.00 0.00 H new ATOM 0 HB ILE A 27 0.646 2.605 -3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.351 0.827 -2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.423 -0.240 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.253 2.600 -1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.508 2.733 -1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.215 1.178 -1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.427 0.612 -4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.941 1.201 -5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.883 2.284 -4.477 1.00 0.00 H new ATOM 423 N SER A 28 -1.808 0.415 -1.637 1.00 0.00 N ATOM 424 CA SER A 28 -2.268 -0.476 -0.580 1.00 0.00 C ATOM 425 C SER A 28 -3.219 -1.525 -1.139 1.00 0.00 C ATOM 426 O SER A 28 -3.154 -2.698 -0.770 1.00 0.00 O ATOM 427 CB SER A 28 -2.979 0.329 0.508 1.00 0.00 C ATOM 428 OG SER A 28 -2.020 1.083 1.238 1.00 0.00 O ATOM 0 H SER A 28 -2.008 1.403 -1.480 1.00 0.00 H new ATOM 0 HA SER A 28 -1.401 -0.979 -0.153 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.717 0.994 0.060 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.518 -0.341 1.178 1.00 0.00 H new ATOM 0 HG SER A 28 -2.112 2.033 1.015 1.00 0.00 H new ATOM 434 N LEU A 29 -4.100 -1.092 -2.030 1.00 0.00 N ATOM 435 CA LEU A 29 -5.070 -1.998 -2.632 1.00 0.00 C ATOM 436 C LEU A 29 -4.371 -3.018 -3.523 1.00 0.00 C ATOM 437 O LEU A 29 -4.609 -4.220 -3.408 1.00 0.00 O ATOM 438 CB LEU A 29 -6.090 -1.206 -3.459 1.00 0.00 C ATOM 439 CG LEU A 29 -7.425 -1.136 -2.711 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.033 -2.539 -2.581 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.189 -0.552 -1.315 1.00 0.00 C ATOM 0 H LEU A 29 -4.164 -0.126 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.587 -2.526 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.716 -0.200 -3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.231 -1.681 -4.430 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.115 -0.502 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.982 -2.476 -2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.202 -2.956 -3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.348 -3.183 -2.029 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.136 -0.500 -0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.495 -1.189 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.768 0.449 -1.406 1.00 0.00 H new ATOM 453 N LEU A 30 -3.511 -2.533 -4.408 1.00 0.00 N ATOM 454 CA LEU A 30 -2.788 -3.415 -5.309 1.00 0.00 C ATOM 455 C LEU A 30 -2.054 -4.491 -4.519 1.00 0.00 C ATOM 456 O LEU A 30 -2.136 -5.677 -4.845 1.00 0.00 O ATOM 457 CB LEU A 30 -1.787 -2.607 -6.137 1.00 0.00 C ATOM 458 CG LEU A 30 -1.416 -3.383 -7.403 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.388 -3.027 -8.532 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.008 -3.014 -7.827 1.00 0.00 C ATOM 0 H LEU A 30 -3.299 -1.542 -4.520 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.503 -3.895 -5.977 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.217 -1.642 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.892 -2.405 -5.548 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.474 -4.452 -7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.120 -3.582 -9.431 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.403 -3.288 -8.234 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.333 -1.958 -8.736 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.274 -3.566 -8.729 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.062 -1.944 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.703 -3.269 -7.027 1.00 0.00 H new ATOM 472 N LEU A 31 -1.338 -4.073 -3.479 1.00 0.00 N ATOM 473 CA LEU A 31 -0.591 -5.008 -2.654 1.00 0.00 C ATOM 474 C LEU A 31 -1.504 -6.104 -2.120 1.00 0.00 C ATOM 475 O LEU A 31 -1.209 -7.291 -2.262 1.00 0.00 O ATOM 476 CB LEU A 31 0.058 -4.264 -1.482 1.00 0.00 C ATOM 477 CG LEU A 31 1.577 -4.419 -1.554 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.227 -3.609 -0.434 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.942 -5.894 -1.390 1.00 0.00 C ATOM 0 H LEU A 31 -1.261 -3.097 -3.191 1.00 0.00 H new ATOM 0 HA LEU A 31 0.183 -5.467 -3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.212 -3.208 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.314 -4.659 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 31 1.935 -4.057 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.310 -3.720 -0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.964 -2.557 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.871 -3.971 0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.025 -6.009 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.584 -6.252 -0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.478 -6.474 -2.187 1.00 0.00 H new ATOM 491 N THR A 32 -2.611 -5.699 -1.507 1.00 0.00 N ATOM 492 CA THR A 32 -3.561 -6.658 -0.959 1.00 0.00 C ATOM 493 C THR A 32 -3.979 -7.656 -2.028 1.00 0.00 C ATOM 494 O THR A 32 -3.897 -8.865 -1.826 1.00 0.00 O ATOM 495 CB THR A 32 -4.795 -5.926 -0.429 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.385 -4.814 0.355 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.629 -6.878 0.429 1.00 0.00 C ATOM 0 H THR A 32 -2.871 -4.721 -1.378 1.00 0.00 H new ATOM 0 HA THR A 32 -3.081 -7.195 -0.141 1.00 0.00 H new ATOM 0 HB THR A 32 -5.397 -5.577 -1.268 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.165 -4.062 -0.234 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.507 -6.354 0.805 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.945 -7.729 -0.174 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.030 -7.231 1.268 1.00 0.00 H new ATOM 505 N VAL A 33 -4.428 -7.143 -3.168 1.00 0.00 N ATOM 506 CA VAL A 33 -4.856 -8.004 -4.263 1.00 0.00 C ATOM 507 C VAL A 33 -3.749 -8.982 -4.643 1.00 0.00 C ATOM 508 O VAL A 33 -3.997 -10.171 -4.833 1.00 0.00 O ATOM 509 CB VAL A 33 -5.230 -7.155 -5.481 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.611 -8.069 -6.648 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.418 -6.256 -5.130 1.00 0.00 C ATOM 0 H VAL A 33 -4.505 -6.144 -3.357 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.727 -8.570 -3.934 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.378 -6.539 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.877 -7.462 -7.514 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.766 -8.709 -6.900 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.462 -8.687 -6.363 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.685 -5.651 -5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.269 -6.873 -4.842 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.147 -5.602 -4.301 1.00 0.00 H new ATOM 521 N LEU A 34 -2.528 -8.478 -4.754 1.00 0.00 N ATOM 522 CA LEU A 34 -1.401 -9.326 -5.117 1.00 0.00 C ATOM 523 C LEU A 34 -1.202 -10.431 -4.087 1.00 0.00 C ATOM 524 O LEU A 34 -1.123 -11.609 -4.437 1.00 0.00 O ATOM 525 CB LEU A 34 -0.136 -8.478 -5.192 1.00 0.00 C ATOM 526 CG LEU A 34 -0.208 -7.529 -6.400 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.646 -6.282 -6.136 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.330 -8.238 -7.648 1.00 0.00 C ATOM 0 H LEU A 34 -2.294 -7.497 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.607 -9.783 -6.085 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.020 -7.902 -4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.739 -9.122 -5.277 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.247 -7.239 -6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.590 -5.614 -6.996 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.273 -5.766 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.682 -6.578 -5.973 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.277 -7.562 -8.502 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.366 -8.532 -7.481 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.270 -9.125 -7.850 1.00 0.00 H new ATOM 540 N ALA A 35 -1.126 -10.047 -2.819 1.00 0.00 N ATOM 541 CA ALA A 35 -0.938 -11.022 -1.754 1.00 0.00 C ATOM 542 C ALA A 35 -2.081 -12.026 -1.763 1.00 0.00 C ATOM 543 O ALA A 35 -1.898 -13.198 -1.437 1.00 0.00 O ATOM 544 CB ALA A 35 -0.889 -10.312 -0.399 1.00 0.00 C ATOM 0 H ALA A 35 -1.191 -9.078 -2.506 1.00 0.00 H new ATOM 0 HA ALA A 35 0.003 -11.547 -1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.748 -11.048 0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.060 -9.605 -0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.824 -9.777 -0.235 1.00 0.00 H new ATOM 550 N LEU A 36 -3.259 -11.551 -2.140 1.00 0.00 N ATOM 551 CA LEU A 36 -4.442 -12.412 -2.186 1.00 0.00 C ATOM 552 C LEU A 36 -4.331 -13.421 -3.323 1.00 0.00 C ATOM 553 O LEU A 36 -4.609 -14.606 -3.143 1.00 0.00 O ATOM 554 CB LEU A 36 -5.711 -11.571 -2.369 1.00 0.00 C ATOM 555 CG LEU A 36 -6.836 -12.133 -1.494 1.00 0.00 C ATOM 556 CD1 LEU A 36 -6.632 -11.693 -0.042 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.181 -11.601 -1.997 1.00 0.00 C ATOM 0 H LEU A 36 -3.426 -10.584 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.503 -12.950 -1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.513 -10.533 -2.100 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.014 -11.577 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.824 -13.222 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.435 -12.095 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.674 -12.066 0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.642 -10.604 0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.984 -11.999 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.185 -10.512 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.332 -11.913 -3.030 1.00 0.00 H new ATOM 569 N LEU A 37 -3.923 -12.943 -4.492 1.00 0.00 N ATOM 570 CA LEU A 37 -3.776 -13.812 -5.650 1.00 0.00 C ATOM 571 C LEU A 37 -2.709 -14.868 -5.390 1.00 0.00 C ATOM 572 O LEU A 37 -2.884 -16.038 -5.725 1.00 0.00 O ATOM 573 CB LEU A 37 -3.392 -12.979 -6.874 1.00 0.00 C ATOM 574 CG LEU A 37 -4.625 -12.777 -7.759 1.00 0.00 C ATOM 575 CD1 LEU A 37 -5.724 -12.076 -6.957 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.253 -11.918 -8.972 1.00 0.00 C ATOM 0 H LEU A 37 -3.690 -11.965 -4.662 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.726 -14.313 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.994 -12.014 -6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.605 -13.481 -7.437 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.986 -13.748 -8.099 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.601 -11.933 -7.589 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.993 -12.688 -6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.362 -11.107 -6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.132 -11.776 -9.600 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.888 -10.948 -8.633 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.473 -12.418 -9.547 1.00 0.00 H new ATOM 588 N SER A 38 -1.600 -14.447 -4.790 1.00 0.00 N ATOM 589 CA SER A 38 -0.511 -15.370 -4.489 1.00 0.00 C ATOM 590 C SER A 38 -0.992 -16.479 -3.558 1.00 0.00 C ATOM 591 O SER A 38 -0.728 -17.658 -3.792 1.00 0.00 O ATOM 592 CB SER A 38 0.647 -14.619 -3.834 1.00 0.00 C ATOM 593 OG SER A 38 0.337 -14.386 -2.466 1.00 0.00 O ATOM 0 H SER A 38 -1.432 -13.482 -4.505 1.00 0.00 H new ATOM 0 HA SER A 38 -0.170 -15.816 -5.423 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.566 -15.199 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.819 -13.673 -4.347 1.00 0.00 H new ATOM 0 HG SER A 38 -0.458 -13.816 -2.403 1.00 0.00 H new ATOM 599 N HIS A 39 -1.699 -16.090 -2.502 1.00 0.00 N ATOM 600 CA HIS A 39 -2.213 -17.059 -1.539 1.00 0.00 C ATOM 601 C HIS A 39 -3.142 -18.057 -2.224 1.00 0.00 C ATOM 602 O HIS A 39 -3.021 -19.267 -2.028 1.00 0.00 O ATOM 603 CB HIS A 39 -2.973 -16.336 -0.425 1.00 0.00 C ATOM 604 CG HIS A 39 -2.467 -16.803 0.912 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.226 -17.603 1.751 1.00 0.00 N ATOM 606 CD2 HIS A 39 -1.280 -16.590 1.568 1.00 0.00 C ATOM 607 CE1 HIS A 39 -2.495 -17.841 2.856 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.301 -17.247 2.796 1.00 0.00 N ATOM 0 H HIS A 39 -1.928 -15.119 -2.292 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.368 -17.600 -1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.840 -15.258 -0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.041 -16.534 -0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.456 -16.003 1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.833 -18.439 3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.562 -17.269 3.499 1.00 0.00 H new ATOM 616 N ARG A 40 -4.068 -17.542 -3.025 1.00 0.00 N ATOM 617 CA ARG A 40 -5.014 -18.398 -3.733 1.00 0.00 C ATOM 618 C ARG A 40 -4.276 -19.383 -4.632 1.00 0.00 C ATOM 619 O ARG A 40 -4.633 -20.559 -4.704 1.00 0.00 O ATOM 620 CB ARG A 40 -5.960 -17.543 -4.577 1.00 0.00 C ATOM 621 CG ARG A 40 -6.956 -16.826 -3.663 1.00 0.00 C ATOM 622 CD ARG A 40 -7.789 -15.844 -4.487 1.00 0.00 C ATOM 623 NE ARG A 40 -9.056 -15.567 -3.816 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.131 -15.196 -4.502 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.068 -15.072 -5.800 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.253 -14.954 -3.878 1.00 0.00 N ATOM 0 H ARG A 40 -4.184 -16.544 -3.200 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.590 -18.958 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.391 -16.814 -5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.493 -18.170 -5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.607 -17.552 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.424 -16.295 -2.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.235 -14.916 -4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.977 -16.258 -5.478 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.117 -15.660 -2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.193 -15.260 -6.288 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.894 -14.787 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.303 -15.050 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.078 -14.669 -4.405 1.00 0.00 H new ATOM 640 N ARG A 41 -3.244 -18.897 -5.316 1.00 0.00 N ATOM 641 CA ARG A 41 -2.464 -19.746 -6.208 1.00 0.00 C ATOM 642 C ARG A 41 -1.795 -20.871 -5.422 1.00 0.00 C ATOM 643 O ARG A 41 -1.834 -22.033 -5.827 1.00 0.00 O ATOM 644 CB ARG A 41 -1.397 -18.910 -6.919 1.00 0.00 C ATOM 645 CG ARG A 41 -1.740 -18.803 -8.406 1.00 0.00 C ATOM 646 CD ARG A 41 -0.700 -17.932 -9.109 1.00 0.00 C ATOM 647 NE ARG A 41 -0.893 -17.982 -10.555 1.00 0.00 N ATOM 648 CZ ARG A 41 -0.453 -19.012 -11.271 1.00 0.00 C ATOM 649 NH1 ARG A 41 0.165 -20.000 -10.682 1.00 0.00 N ATOM 650 NH2 ARG A 41 -0.637 -19.034 -12.563 1.00 0.00 N ATOM 0 H ARG A 41 -2.931 -17.927 -5.270 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.134 -20.184 -6.948 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.343 -17.916 -6.475 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.416 -19.369 -6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.763 -19.795 -8.857 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.734 -18.373 -8.531 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.781 -16.903 -8.760 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.303 -18.276 -8.857 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.373 -17.214 -11.024 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.310 -19.981 -9.673 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.503 -20.790 -11.231 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.118 -18.261 -13.023 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.300 -19.824 -13.113 1.00 0.00 H new ATOM 664 N THR A 42 -1.181 -20.518 -4.299 1.00 0.00 N ATOM 665 CA THR A 42 -0.507 -21.506 -3.464 1.00 0.00 C ATOM 666 C THR A 42 -1.491 -22.575 -3.003 1.00 0.00 C ATOM 667 O THR A 42 -1.194 -23.769 -3.049 1.00 0.00 O ATOM 668 CB THR A 42 0.111 -20.826 -2.243 1.00 0.00 C ATOM 669 OG1 THR A 42 0.718 -19.604 -2.638 1.00 0.00 O ATOM 670 CG2 THR A 42 1.165 -21.745 -1.623 1.00 0.00 C ATOM 0 H THR A 42 -1.136 -19.562 -3.947 1.00 0.00 H new ATOM 0 HA THR A 42 0.279 -21.976 -4.055 1.00 0.00 H new ATOM 0 HB THR A 42 -0.668 -20.623 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 42 0.030 -18.914 -2.737 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.605 -21.259 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.697 -22.681 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.945 -21.951 -2.356 1.00 0.00 H new ATOM 678 N LEU A 43 -2.663 -22.137 -2.557 1.00 0.00 N ATOM 679 CA LEU A 43 -3.686 -23.064 -2.087 1.00 0.00 C ATOM 680 C LEU A 43 -4.003 -24.101 -3.161 1.00 0.00 C ATOM 681 O LEU A 43 -4.078 -25.297 -2.878 1.00 0.00 O ATOM 682 CB LEU A 43 -4.961 -22.299 -1.723 1.00 0.00 C ATOM 683 CG LEU A 43 -5.495 -22.803 -0.380 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.788 -22.061 -0.035 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.782 -24.304 -0.470 1.00 0.00 C ATOM 0 H LEU A 43 -2.927 -21.153 -2.511 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.306 -23.575 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.752 -21.231 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.714 -22.435 -2.500 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.750 -22.622 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.169 -22.419 0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.587 -20.992 0.032 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.530 -22.243 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.162 -24.660 0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.526 -24.486 -1.246 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.863 -24.836 -0.716 1.00 0.00 H new