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 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 75:sc= 0.365 USER MOD Single : A 38 SER OG : rot -66:sc= 0.428 USER MOD Single : A 39 HIS : no HD1:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 42 THR OG1 : rot 58:sc= 0.634 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.626 18.310 -1.661 1.00 0.00 N ATOM 212 CA LEU A 16 -1.400 17.601 -1.325 1.00 0.00 C ATOM 213 C LEU A 16 -1.709 16.306 -0.590 1.00 0.00 C ATOM 214 O LEU A 16 -1.097 15.271 -0.855 1.00 0.00 O ATOM 215 CB LEU A 16 -0.505 18.490 -0.454 1.00 0.00 C ATOM 216 CG LEU A 16 0.680 19.007 -1.274 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.575 17.834 -1.686 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.157 19.717 -2.527 1.00 0.00 C ATOM 0 HA LEU A 16 -0.879 17.358 -2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.081 19.329 -0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.144 17.925 0.405 1.00 0.00 H new ATOM 0 HG LEU A 16 1.260 19.706 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.417 18.206 -2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.946 17.329 -0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.999 17.131 -2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.998 20.087 -3.114 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.424 19.016 -3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.476 20.554 -2.233 1.00 0.00 H new ATOM 230 N ILE A 17 -2.661 16.372 0.330 1.00 0.00 N ATOM 231 CA ILE A 17 -3.046 15.195 1.099 1.00 0.00 C ATOM 232 C ILE A 17 -3.827 14.224 0.226 1.00 0.00 C ATOM 233 O ILE A 17 -3.667 13.010 0.339 1.00 0.00 O ATOM 234 CB ILE A 17 -3.900 15.610 2.297 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.278 16.838 2.964 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.961 14.457 3.301 1.00 0.00 C ATOM 237 CD1 ILE A 17 -3.885 17.031 4.356 1.00 0.00 C ATOM 0 H ILE A 17 -3.178 17.220 0.562 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.141 14.702 1.455 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.908 15.852 1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.198 16.714 3.042 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.454 17.724 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.570 14.751 4.156 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.404 13.582 2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.953 14.215 3.639 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.440 17.907 4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.962 17.175 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.686 16.149 4.965 1.00 0.00 H new ATOM 249 N LEU A 18 -4.673 14.762 -0.648 1.00 0.00 N ATOM 250 CA LEU A 18 -5.471 13.922 -1.535 1.00 0.00 C ATOM 251 C LEU A 18 -4.572 13.090 -2.441 1.00 0.00 C ATOM 252 O LEU A 18 -4.831 11.908 -2.667 1.00 0.00 O ATOM 253 CB LEU A 18 -6.393 14.799 -2.389 1.00 0.00 C ATOM 254 CG LEU A 18 -7.835 14.645 -1.906 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.707 15.720 -2.557 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.360 13.260 -2.293 1.00 0.00 C ATOM 0 H LEU A 18 -4.823 15.765 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.071 13.247 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.085 15.842 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.317 14.512 -3.438 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.868 14.755 -0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.736 15.611 -2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.335 16.707 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.673 15.609 -3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.388 13.151 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.327 13.148 -3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.739 12.493 -1.830 1.00 0.00 H new ATOM 268 N THR A 19 -3.512 13.711 -2.948 1.00 0.00 N ATOM 269 CA THR A 19 -2.579 13.015 -3.825 1.00 0.00 C ATOM 270 C THR A 19 -1.860 11.907 -3.062 1.00 0.00 C ATOM 271 O THR A 19 -1.840 10.757 -3.497 1.00 0.00 O ATOM 272 CB THR A 19 -1.551 14.001 -4.382 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.226 15.063 -5.042 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.634 13.284 -5.374 1.00 0.00 C ATOM 0 H THR A 19 -3.279 14.688 -2.768 1.00 0.00 H new ATOM 0 HA THR A 19 -3.141 12.573 -4.648 1.00 0.00 H new ATOM 0 HB THR A 19 -0.953 14.401 -3.564 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.569 15.697 -5.398 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.097 13.989 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.116 12.470 -4.867 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.229 12.881 -6.194 1.00 0.00 H new ATOM 282 N LEU A 20 -1.274 12.261 -1.923 1.00 0.00 N ATOM 283 CA LEU A 20 -0.556 11.287 -1.111 1.00 0.00 C ATOM 284 C LEU A 20 -1.488 10.156 -0.684 1.00 0.00 C ATOM 285 O LEU A 20 -1.090 8.992 -0.652 1.00 0.00 O ATOM 286 CB LEU A 20 0.027 11.969 0.130 1.00 0.00 C ATOM 287 CG LEU A 20 0.655 10.919 1.048 1.00 0.00 C ATOM 288 CD1 LEU A 20 2.007 11.421 1.551 1.00 0.00 C ATOM 289 CD2 LEU A 20 -0.272 10.669 2.241 1.00 0.00 C ATOM 0 H LEU A 20 -1.282 13.208 -1.544 1.00 0.00 H new ATOM 0 HA LEU A 20 0.254 10.869 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.777 12.703 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.756 12.509 0.662 1.00 0.00 H new ATOM 0 HG LEU A 20 0.797 9.991 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.453 10.672 2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.667 11.601 0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.867 12.349 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.173 9.921 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.413 11.598 2.793 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.237 10.310 1.883 1.00 0.00 H new ATOM 301 N SER A 21 -2.725 10.510 -0.354 1.00 0.00 N ATOM 302 CA SER A 21 -3.702 9.518 0.074 1.00 0.00 C ATOM 303 C SER A 21 -4.090 8.612 -1.088 1.00 0.00 C ATOM 304 O SER A 21 -4.086 7.390 -0.958 1.00 0.00 O ATOM 305 CB SER A 21 -4.950 10.214 0.617 1.00 0.00 C ATOM 306 OG SER A 21 -4.752 10.528 1.989 1.00 0.00 O ATOM 0 H SER A 21 -3.072 11.469 -0.374 1.00 0.00 H new ATOM 0 HA SER A 21 -3.253 8.911 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.150 11.123 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.820 9.568 0.502 1.00 0.00 H new ATOM 0 HG SER A 21 -5.550 10.976 2.340 1.00 0.00 H new ATOM 312 N LEU A 22 -4.422 9.216 -2.224 1.00 0.00 N ATOM 313 CA LEU A 22 -4.808 8.445 -3.400 1.00 0.00 C ATOM 314 C LEU A 22 -3.719 7.444 -3.766 1.00 0.00 C ATOM 315 O LEU A 22 -4.010 6.298 -4.105 1.00 0.00 O ATOM 316 CB LEU A 22 -5.056 9.388 -4.579 1.00 0.00 C ATOM 317 CG LEU A 22 -5.725 8.621 -5.720 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.237 8.829 -5.658 1.00 0.00 C ATOM 319 CD2 LEU A 22 -5.193 9.137 -7.056 1.00 0.00 C ATOM 0 H LEU A 22 -4.432 10.227 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.723 7.899 -3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.689 10.219 -4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.113 9.816 -4.919 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.503 7.558 -5.625 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.713 8.282 -6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.616 8.463 -4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.462 9.891 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.668 8.592 -7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.417 10.200 -7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.114 8.988 -7.100 1.00 0.00 H new ATOM 331 N ILE A 23 -2.470 7.885 -3.699 1.00 0.00 N ATOM 332 CA ILE A 23 -1.352 7.014 -4.032 1.00 0.00 C ATOM 333 C ILE A 23 -1.334 5.799 -3.110 1.00 0.00 C ATOM 334 O ILE A 23 -1.196 4.665 -3.569 1.00 0.00 O ATOM 335 CB ILE A 23 -0.032 7.789 -3.907 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.444 8.216 -5.299 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.046 6.908 -3.256 1.00 0.00 C ATOM 338 CD1 ILE A 23 -0.675 8.976 -6.017 1.00 0.00 C ATOM 0 H ILE A 23 -2.207 8.830 -3.420 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.468 6.670 -5.060 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.200 8.668 -3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.329 8.847 -5.214 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.732 7.340 -5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.976 7.471 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.717 6.605 -2.262 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.211 6.022 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.333 9.278 -7.007 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.548 8.330 -6.116 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.942 9.861 -5.440 1.00 0.00 H new ATOM 350 N LEU A 24 -1.445 6.046 -1.809 1.00 0.00 N ATOM 351 CA LEU A 24 -1.421 4.968 -0.836 1.00 0.00 C ATOM 352 C LEU A 24 -2.650 4.089 -0.977 1.00 0.00 C ATOM 353 O LEU A 24 -2.592 2.885 -0.736 1.00 0.00 O ATOM 354 CB LEU A 24 -1.360 5.551 0.581 1.00 0.00 C ATOM 355 CG LEU A 24 0.092 5.586 1.063 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.191 6.435 2.333 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.572 4.164 1.365 1.00 0.00 C ATOM 0 H LEU A 24 -1.552 6.978 -1.409 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.537 4.357 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.780 6.557 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.964 4.948 1.259 1.00 0.00 H new ATOM 0 HG LEU A 24 0.717 6.021 0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.226 6.459 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.144 7.450 2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.438 6.001 3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.606 4.194 1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.055 3.726 2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.507 3.558 0.461 1.00 0.00 H new ATOM 369 N VAL A 25 -3.757 4.698 -1.370 1.00 0.00 N ATOM 370 CA VAL A 25 -5.004 3.964 -1.543 1.00 0.00 C ATOM 371 C VAL A 25 -4.892 2.994 -2.714 1.00 0.00 C ATOM 372 O VAL A 25 -5.211 1.811 -2.587 1.00 0.00 O ATOM 373 CB VAL A 25 -6.159 4.935 -1.791 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.409 4.152 -2.198 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.448 5.718 -0.507 1.00 0.00 C ATOM 0 H VAL A 25 -3.820 5.695 -1.575 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.199 3.399 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.887 5.626 -2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.231 4.845 -2.374 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.206 3.591 -3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.682 3.461 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.271 6.411 -0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.720 5.024 0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.559 6.277 -0.214 1.00 0.00 H new ATOM 385 N LEU A 26 -4.438 3.502 -3.856 1.00 0.00 N ATOM 386 CA LEU A 26 -4.290 2.671 -5.042 1.00 0.00 C ATOM 387 C LEU A 26 -3.256 1.575 -4.803 1.00 0.00 C ATOM 388 O LEU A 26 -3.468 0.417 -5.165 1.00 0.00 O ATOM 389 CB LEU A 26 -3.860 3.530 -6.233 1.00 0.00 C ATOM 390 CG LEU A 26 -4.851 3.346 -7.385 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.409 4.191 -8.581 1.00 0.00 C ATOM 392 CD2 LEU A 26 -4.890 1.871 -7.791 1.00 0.00 C ATOM 0 H LEU A 26 -4.169 4.478 -3.983 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.252 2.207 -5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.818 4.579 -5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.857 3.248 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.843 3.663 -7.064 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.115 4.059 -9.401 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.379 5.242 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.417 3.875 -8.903 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.595 1.738 -8.611 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.897 1.555 -8.111 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.205 1.268 -6.940 1.00 0.00 H new ATOM 404 N ILE A 27 -2.136 1.948 -4.193 1.00 0.00 N ATOM 405 CA ILE A 27 -1.076 0.989 -3.911 1.00 0.00 C ATOM 406 C ILE A 27 -1.558 -0.059 -2.913 1.00 0.00 C ATOM 407 O ILE A 27 -1.394 -1.258 -3.133 1.00 0.00 O ATOM 408 CB ILE A 27 0.149 1.710 -3.345 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.709 2.671 -4.405 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.219 0.683 -2.958 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.727 1.943 -5.291 1.00 0.00 C ATOM 0 H ILE A 27 -1.940 2.901 -3.886 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.804 0.493 -4.843 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.138 2.276 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.103 3.063 -5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.182 3.524 -3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.090 1.199 -2.555 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.818 0.006 -2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.511 0.112 -3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.118 2.633 -6.039 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.547 1.573 -4.675 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.241 1.104 -5.790 1.00 0.00 H new ATOM 423 N SER A 28 -2.151 0.404 -1.817 1.00 0.00 N ATOM 424 CA SER A 28 -2.654 -0.503 -0.794 1.00 0.00 C ATOM 425 C SER A 28 -3.591 -1.537 -1.408 1.00 0.00 C ATOM 426 O SER A 28 -3.513 -2.723 -1.094 1.00 0.00 O ATOM 427 CB SER A 28 -3.398 0.289 0.283 1.00 0.00 C ATOM 428 OG SER A 28 -4.029 -0.617 1.179 1.00 0.00 O ATOM 0 H SER A 28 -2.294 1.394 -1.616 1.00 0.00 H new ATOM 0 HA SER A 28 -1.807 -1.021 -0.344 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.703 0.930 0.825 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.141 0.941 -0.176 1.00 0.00 H new ATOM 0 HG SER A 28 -4.506 -0.113 1.872 1.00 0.00 H new ATOM 434 N LEU A 29 -4.473 -1.077 -2.285 1.00 0.00 N ATOM 435 CA LEU A 29 -5.422 -1.972 -2.940 1.00 0.00 C ATOM 436 C LEU A 29 -4.688 -3.029 -3.754 1.00 0.00 C ATOM 437 O LEU A 29 -4.939 -4.225 -3.608 1.00 0.00 O ATOM 438 CB LEU A 29 -6.351 -1.168 -3.857 1.00 0.00 C ATOM 439 CG LEU A 29 -7.762 -1.140 -3.265 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.595 -0.077 -3.984 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.416 -2.511 -3.449 1.00 0.00 C ATOM 0 H LEU A 29 -4.553 -0.098 -2.559 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.013 -2.470 -2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.974 -0.152 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.372 -1.614 -4.851 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.708 -0.901 -2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.600 -0.056 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.128 0.899 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.651 -0.316 -5.046 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.421 -2.494 -3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.471 -2.748 -4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.822 -3.269 -2.939 1.00 0.00 H new ATOM 453 N LEU A 30 -3.781 -2.582 -4.614 1.00 0.00 N ATOM 454 CA LEU A 30 -3.015 -3.501 -5.448 1.00 0.00 C ATOM 455 C LEU A 30 -2.230 -4.482 -4.582 1.00 0.00 C ATOM 456 O LEU A 30 -2.178 -5.677 -4.875 1.00 0.00 O ATOM 457 CB LEU A 30 -2.049 -2.719 -6.337 1.00 0.00 C ATOM 458 CG LEU A 30 -1.551 -3.621 -7.468 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.418 -3.407 -8.711 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.097 -3.271 -7.796 1.00 0.00 C ATOM 0 H LEU A 30 -3.559 -1.596 -4.752 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.711 -4.060 -6.073 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.547 -1.842 -6.750 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.206 -2.359 -5.747 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.614 -4.663 -7.156 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.063 -4.049 -9.517 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.454 -3.654 -8.479 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.355 -2.365 -9.024 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.259 -3.913 -8.602 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.035 -2.229 -8.109 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.522 -3.422 -6.912 1.00 0.00 H new ATOM 472 N LEU A 31 -1.613 -3.969 -3.520 1.00 0.00 N ATOM 473 CA LEU A 31 -0.829 -4.806 -2.625 1.00 0.00 C ATOM 474 C LEU A 31 -1.675 -5.950 -2.081 1.00 0.00 C ATOM 475 O LEU A 31 -1.223 -7.093 -2.017 1.00 0.00 O ATOM 476 CB LEU A 31 -0.289 -3.966 -1.466 1.00 0.00 C ATOM 477 CG LEU A 31 1.126 -4.426 -1.118 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.643 -3.629 0.080 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.106 -5.914 -0.765 1.00 0.00 C ATOM 0 H LEU A 31 -1.642 -2.983 -3.262 1.00 0.00 H new ATOM 0 HA LEU A 31 0.005 -5.226 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.283 -2.911 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.939 -4.066 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 31 1.780 -4.262 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.652 -3.958 0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.658 -2.568 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.988 -3.793 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.115 -6.243 -0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.451 -6.076 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.738 -6.485 -1.617 1.00 0.00 H new ATOM 491 N THR A 32 -2.905 -5.634 -1.685 1.00 0.00 N ATOM 492 CA THR A 32 -3.804 -6.645 -1.144 1.00 0.00 C ATOM 493 C THR A 32 -4.206 -7.637 -2.229 1.00 0.00 C ATOM 494 O THR A 32 -4.270 -8.839 -1.988 1.00 0.00 O ATOM 495 CB THR A 32 -5.056 -5.978 -0.569 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.676 -5.067 0.451 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.983 -7.045 0.014 1.00 0.00 C ATOM 0 H THR A 32 -3.298 -4.694 -1.728 1.00 0.00 H new ATOM 0 HA THR A 32 -3.283 -7.182 -0.351 1.00 0.00 H new ATOM 0 HB THR A 32 -5.579 -5.441 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.282 -4.267 0.045 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.874 -6.569 0.423 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.273 -7.743 -0.771 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.464 -7.585 0.806 1.00 0.00 H new ATOM 505 N VAL A 33 -4.469 -7.126 -3.424 1.00 0.00 N ATOM 506 CA VAL A 33 -4.859 -7.980 -4.541 1.00 0.00 C ATOM 507 C VAL A 33 -3.769 -9.004 -4.837 1.00 0.00 C ATOM 508 O VAL A 33 -4.050 -10.189 -5.015 1.00 0.00 O ATOM 509 CB VAL A 33 -5.116 -7.129 -5.786 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.532 -8.033 -6.948 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.234 -6.128 -5.494 1.00 0.00 C ATOM 0 H VAL A 33 -4.420 -6.132 -3.646 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.773 -8.508 -4.269 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.206 -6.592 -6.053 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.715 -7.425 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.736 -8.748 -7.156 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.442 -8.571 -6.683 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.419 -5.520 -6.380 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.143 -6.666 -5.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.938 -5.483 -4.667 1.00 0.00 H new ATOM 521 N LEU A 34 -2.524 -8.541 -4.891 1.00 0.00 N ATOM 522 CA LEU A 34 -1.405 -9.430 -5.168 1.00 0.00 C ATOM 523 C LEU A 34 -1.284 -10.498 -4.089 1.00 0.00 C ATOM 524 O LEU A 34 -1.213 -11.687 -4.389 1.00 0.00 O ATOM 525 CB LEU A 34 -0.113 -8.624 -5.219 1.00 0.00 C ATOM 526 CG LEU A 34 -0.143 -7.671 -6.425 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.735 -6.448 -6.143 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.386 -8.395 -7.671 1.00 0.00 C ATOM 0 H LEU A 34 -2.267 -7.564 -4.748 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.581 -9.916 -6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.009 -8.055 -4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.743 -9.295 -5.295 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.170 -7.350 -6.597 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.710 -5.776 -7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.360 -5.926 -5.263 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.761 -6.770 -5.964 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.363 -7.716 -8.523 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.411 -8.721 -7.494 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.240 -9.262 -7.881 1.00 0.00 H new ATOM 540 N ALA A 35 -1.271 -10.066 -2.831 1.00 0.00 N ATOM 541 CA ALA A 35 -1.164 -10.998 -1.717 1.00 0.00 C ATOM 542 C ALA A 35 -2.344 -11.964 -1.721 1.00 0.00 C ATOM 543 O ALA A 35 -2.216 -13.123 -1.324 1.00 0.00 O ATOM 544 CB ALA A 35 -1.133 -10.232 -0.394 1.00 0.00 C ATOM 0 H ALA A 35 -1.333 -9.084 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.240 -11.565 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.053 -10.937 0.433 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.275 -9.560 -0.382 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.049 -9.651 -0.288 1.00 0.00 H new ATOM 550 N LEU A 36 -3.492 -11.475 -2.168 1.00 0.00 N ATOM 551 CA LEU A 36 -4.696 -12.304 -2.218 1.00 0.00 C ATOM 552 C LEU A 36 -4.558 -13.394 -3.276 1.00 0.00 C ATOM 553 O LEU A 36 -4.804 -14.571 -3.010 1.00 0.00 O ATOM 554 CB LEU A 36 -5.919 -11.439 -2.530 1.00 0.00 C ATOM 555 CG LEU A 36 -7.177 -12.315 -2.553 1.00 0.00 C ATOM 556 CD1 LEU A 36 -8.284 -11.639 -1.742 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.645 -12.500 -3.999 1.00 0.00 C ATOM 0 H LEU A 36 -3.619 -10.519 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.825 -12.775 -1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.023 -10.655 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.791 -10.944 -3.493 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.949 -13.288 -2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.179 -12.261 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.952 -11.507 -0.712 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.511 -10.666 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.539 -13.123 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.872 -11.527 -4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.857 -12.982 -4.578 1.00 0.00 H new ATOM 569 N LEU A 37 -4.161 -12.993 -4.478 1.00 0.00 N ATOM 570 CA LEU A 37 -3.991 -13.942 -5.572 1.00 0.00 C ATOM 571 C LEU A 37 -2.852 -14.909 -5.268 1.00 0.00 C ATOM 572 O LEU A 37 -2.906 -16.082 -5.640 1.00 0.00 O ATOM 573 CB LEU A 37 -3.693 -13.192 -6.872 1.00 0.00 C ATOM 574 CG LEU A 37 -5.008 -12.774 -7.532 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.770 -11.545 -8.411 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.538 -13.924 -8.393 1.00 0.00 C ATOM 0 H LEU A 37 -3.952 -12.024 -4.719 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.915 -14.509 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.082 -12.313 -6.666 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.120 -13.827 -7.548 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.740 -12.533 -6.761 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.707 -11.247 -8.881 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.396 -10.726 -7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.038 -11.785 -9.182 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.475 -13.625 -8.863 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.807 -14.168 -9.164 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.710 -14.799 -7.766 1.00 0.00 H new ATOM 588 N SER A 38 -1.821 -14.411 -4.594 1.00 0.00 N ATOM 589 CA SER A 38 -0.674 -15.243 -4.247 1.00 0.00 C ATOM 590 C SER A 38 -1.088 -16.350 -3.283 1.00 0.00 C ATOM 591 O SER A 38 -0.732 -17.513 -3.471 1.00 0.00 O ATOM 592 CB SER A 38 0.418 -14.384 -3.605 1.00 0.00 C ATOM 593 OG SER A 38 0.210 -14.332 -2.202 1.00 0.00 O ATOM 0 H SER A 38 -1.755 -13.443 -4.279 1.00 0.00 H new ATOM 0 HA SER A 38 -0.288 -15.698 -5.159 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.401 -14.802 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.399 -13.378 -4.025 1.00 0.00 H new ATOM 0 HG SER A 38 -0.625 -13.855 -2.013 1.00 0.00 H new ATOM 599 N HIS A 39 -1.846 -15.981 -2.254 1.00 0.00 N ATOM 600 CA HIS A 39 -2.305 -16.954 -1.269 1.00 0.00 C ATOM 601 C HIS A 39 -3.180 -18.012 -1.936 1.00 0.00 C ATOM 602 O HIS A 39 -3.121 -19.190 -1.582 1.00 0.00 O ATOM 603 CB HIS A 39 -3.101 -16.247 -0.170 1.00 0.00 C ATOM 604 CG HIS A 39 -2.194 -15.949 0.992 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.991 -14.660 1.459 1.00 0.00 N ATOM 606 CD2 HIS A 39 -1.428 -16.761 1.791 1.00 0.00 C ATOM 607 CE1 HIS A 39 -1.136 -14.733 2.495 1.00 0.00 C ATOM 608 NE2 HIS A 39 -0.762 -15.991 2.739 1.00 0.00 N ATOM 0 H HIS A 39 -2.153 -15.024 -2.082 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.435 -17.441 -0.829 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.532 -15.323 -0.555 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.931 -16.875 0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.354 -17.834 1.698 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.794 -13.879 3.060 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.124 -16.318 3.465 1.00 0.00 H new ATOM 616 N ARG A 40 -3.988 -17.584 -2.900 1.00 0.00 N ATOM 617 CA ARG A 40 -4.870 -18.503 -3.609 1.00 0.00 C ATOM 618 C ARG A 40 -4.062 -19.447 -4.494 1.00 0.00 C ATOM 619 O ARG A 40 -4.280 -20.658 -4.485 1.00 0.00 O ATOM 620 CB ARG A 40 -5.857 -17.716 -4.473 1.00 0.00 C ATOM 621 CG ARG A 40 -6.568 -18.671 -5.434 1.00 0.00 C ATOM 622 CD ARG A 40 -7.851 -18.018 -5.949 1.00 0.00 C ATOM 623 NE ARG A 40 -8.266 -18.636 -7.202 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.185 -18.069 -7.976 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.734 -16.940 -7.621 1.00 0.00 N ATOM 626 NH2 ARG A 40 -9.540 -18.643 -9.095 1.00 0.00 N ATOM 0 H ARG A 40 -4.050 -16.613 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.417 -19.091 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.586 -17.209 -3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.330 -16.944 -5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.913 -18.917 -6.269 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.802 -19.607 -4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.642 -18.120 -5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.689 -16.950 -6.098 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.844 -19.519 -7.490 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.458 -16.491 -6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.439 -16.506 -8.217 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.112 -19.526 -9.374 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.245 -18.208 -9.690 1.00 0.00 H new ATOM 640 N ARG A 41 -3.131 -18.885 -5.258 1.00 0.00 N ATOM 641 CA ARG A 41 -2.301 -19.688 -6.148 1.00 0.00 C ATOM 642 C ARG A 41 -1.558 -20.764 -5.364 1.00 0.00 C ATOM 643 O ARG A 41 -1.428 -21.900 -5.821 1.00 0.00 O ATOM 644 CB ARG A 41 -1.293 -18.792 -6.871 1.00 0.00 C ATOM 645 CG ARG A 41 -1.920 -18.259 -8.161 1.00 0.00 C ATOM 646 CD ARG A 41 -1.072 -17.106 -8.703 1.00 0.00 C ATOM 647 NE ARG A 41 -1.222 -17.003 -10.149 1.00 0.00 N ATOM 648 CZ ARG A 41 -0.310 -16.386 -10.893 1.00 0.00 C ATOM 649 NH1 ARG A 41 0.744 -15.860 -10.330 1.00 0.00 N ATOM 650 NH2 ARG A 41 -0.467 -16.306 -12.185 1.00 0.00 N ATOM 0 H ARG A 41 -2.933 -17.885 -5.279 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.948 -20.171 -6.880 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.999 -17.963 -6.227 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.388 -19.355 -7.099 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.986 -19.056 -8.902 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.937 -17.917 -7.969 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.374 -16.171 -8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.024 -17.266 -8.450 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.042 -17.412 -10.598 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.867 -15.923 -9.319 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.444 -15.386 -10.901 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.290 -16.717 -12.625 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.233 -15.832 -12.755 1.00 0.00 H new ATOM 664 N THR A 42 -1.072 -20.401 -4.181 1.00 0.00 N ATOM 665 CA THR A 42 -0.344 -21.344 -3.342 1.00 0.00 C ATOM 666 C THR A 42 -1.269 -22.458 -2.862 1.00 0.00 C ATOM 667 O THR A 42 -0.922 -23.637 -2.926 1.00 0.00 O ATOM 668 CB THR A 42 0.256 -20.618 -2.137 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.546 -19.487 -1.823 1.00 0.00 O ATOM 670 CG2 THR A 42 1.678 -20.163 -2.467 1.00 0.00 C ATOM 0 H THR A 42 -1.169 -19.466 -3.784 1.00 0.00 H new ATOM 0 HA THR A 42 0.458 -21.784 -3.934 1.00 0.00 H new ATOM 0 HB THR A 42 0.285 -21.293 -1.282 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.466 -19.777 -1.648 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.103 -19.646 -1.607 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.291 -21.031 -2.708 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.655 -19.487 -3.322 1.00 0.00 H new ATOM 678 N LEU A 43 -2.444 -22.076 -2.377 1.00 0.00 N ATOM 679 CA LEU A 43 -3.411 -23.050 -1.886 1.00 0.00 C ATOM 680 C LEU A 43 -3.794 -24.031 -2.992 1.00 0.00 C ATOM 681 O LEU A 43 -3.934 -25.230 -2.749 1.00 0.00 O ATOM 682 CB LEU A 43 -4.664 -22.333 -1.382 1.00 0.00 C ATOM 683 CG LEU A 43 -4.963 -22.768 0.055 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.161 -21.983 0.589 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.285 -24.267 0.078 1.00 0.00 C ATOM 0 H LEU A 43 -2.749 -21.105 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.955 -23.605 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.519 -21.254 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.512 -22.565 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.093 -22.572 0.681 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.373 -22.294 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.934 -20.917 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.032 -22.178 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.498 -24.578 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.155 -24.462 -0.549 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.431 -24.828 -0.301 1.00 0.00 H new