USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 247 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 Set 1.1: A 38 CYS SG : rot 155:sc= -2.06 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.562 X(o=-2.9,f=-2.9) USER MOD Set 1.3: A 60 CYS SG : rot 90:sc= 1.16 USER MOD Set 1.4: A 63 CYS SG : rot 91:sc= -1.41 USER MOD Set 2.1: A 23 CYS SG : rot 159:sc= 0.433 USER MOD Set 2.2: A 26 CYS SG : rot 123:sc= 0.34 USER MOD Set 2.3: A 43 CYS SG : rot -139:sc= -1.46 USER MOD Set 2.4: A 46 CYS SG : rot 114:sc= -1.27 USER MOD Set 3.1: A 35 THR OG1 : rot 9:sc= 0.712 USER MOD Set 3.2: A 41 ASN : amide:sc= -2.92! C(o=-2.2!,f=-7.5!) USER MOD Single : A 31 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.21) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.532) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.905 -7.222 -0.239 1.00 0.00 N ATOM 267 CA VAL A 21 7.494 -6.988 -0.520 1.00 0.00 C ATOM 268 C VAL A 21 7.292 -5.672 -1.263 1.00 0.00 C ATOM 269 O VAL A 21 8.191 -4.833 -1.314 1.00 0.00 O ATOM 270 CB VAL A 21 6.660 -6.967 0.775 1.00 0.00 C ATOM 271 CG1 VAL A 21 6.426 -8.382 1.283 1.00 0.00 C ATOM 272 CG2 VAL A 21 7.346 -6.118 1.836 1.00 0.00 C ATOM 0 HA VAL A 21 7.156 -7.812 -1.148 1.00 0.00 H new ATOM 0 HB VAL A 21 5.690 -6.521 0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.835 -8.347 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.890 -8.956 0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.385 -8.858 1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.743 -6.114 2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.330 -6.534 2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.457 -5.097 1.470 1.00 0.00 H new ATOM 282 N ILE A 22 6.106 -5.500 -1.837 1.00 0.00 N ATOM 283 CA ILE A 22 5.785 -4.285 -2.576 1.00 0.00 C ATOM 284 C ILE A 22 4.313 -3.918 -2.418 1.00 0.00 C ATOM 285 O ILE A 22 3.455 -4.791 -2.288 1.00 0.00 O ATOM 286 CB ILE A 22 6.106 -4.437 -4.074 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.584 -4.782 -4.269 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.752 -3.161 -4.824 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.900 -5.336 -5.641 1.00 0.00 C ATOM 0 H ILE A 22 5.352 -6.186 -1.805 1.00 0.00 H new ATOM 0 HA ILE A 22 6.402 -3.489 -2.159 1.00 0.00 H new ATOM 0 HB ILE A 22 5.505 -5.252 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.183 -3.887 -4.101 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.881 -5.511 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.985 -3.284 -5.882 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.688 -2.954 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.329 -2.329 -4.420 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.965 -5.558 -5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.328 -6.249 -5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.635 -4.600 -6.400 1.00 0.00 H new ATOM 301 N CYS A 23 4.028 -2.620 -2.431 1.00 0.00 N ATOM 302 CA CYS A 23 2.661 -2.136 -2.291 1.00 0.00 C ATOM 303 C CYS A 23 1.898 -2.270 -3.606 1.00 0.00 C ATOM 304 O CYS A 23 2.259 -1.681 -4.625 1.00 0.00 O ATOM 305 CB CYS A 23 2.659 -0.675 -1.835 1.00 0.00 C ATOM 306 SG CYS A 23 1.108 -0.147 -1.038 1.00 0.00 S ATOM 0 H CYS A 23 4.727 -1.885 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 23 2.162 -2.746 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.483 -0.522 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.848 -0.036 -2.698 1.00 0.00 H new ATOM 0 HG CYS A 23 1.330 0.910 -0.314 1.00 0.00 H new ATOM 311 N PRO A 24 0.817 -3.064 -3.585 1.00 0.00 N ATOM 312 CA PRO A 24 -0.019 -3.294 -4.766 1.00 0.00 C ATOM 313 C PRO A 24 -0.816 -2.056 -5.163 1.00 0.00 C ATOM 314 O PRO A 24 -1.551 -2.069 -6.150 1.00 0.00 O ATOM 315 CB PRO A 24 -0.961 -4.416 -4.321 1.00 0.00 C ATOM 316 CG PRO A 24 -1.025 -4.291 -2.838 1.00 0.00 C ATOM 317 CD PRO A 24 0.329 -3.798 -2.405 1.00 0.00 C ATOM 0 HA PRO A 24 0.577 -3.542 -5.644 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.948 -4.306 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.582 -5.393 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.808 -3.594 -2.539 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.257 -5.250 -2.375 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.261 -3.152 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.992 -4.622 -2.142 1.00 0.00 H new ATOM 325 N ILE A 25 -0.664 -0.987 -4.387 1.00 0.00 N ATOM 326 CA ILE A 25 -1.368 0.259 -4.659 1.00 0.00 C ATOM 327 C ILE A 25 -0.478 1.240 -5.416 1.00 0.00 C ATOM 328 O ILE A 25 -0.718 1.538 -6.586 1.00 0.00 O ATOM 329 CB ILE A 25 -1.858 0.925 -3.360 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.712 -0.053 -2.551 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.644 2.189 -3.675 1.00 0.00 C ATOM 332 CD1 ILE A 25 -2.902 0.361 -1.108 1.00 0.00 C ATOM 0 H ILE A 25 -0.060 -0.960 -3.566 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.231 0.005 -5.275 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.990 1.201 -2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.689 -0.148 -3.025 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.247 -1.038 -2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.983 2.648 -2.746 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.006 2.890 -4.214 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.507 1.937 -4.291 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.517 -0.378 -0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.931 0.428 -0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.395 1.332 -1.070 1.00 0.00 H new ATOM 344 N CYS A 26 0.552 1.738 -4.740 1.00 0.00 N ATOM 345 CA CYS A 26 1.480 2.684 -5.347 1.00 0.00 C ATOM 346 C CYS A 26 2.528 1.957 -6.184 1.00 0.00 C ATOM 347 O CYS A 26 3.179 2.555 -7.041 1.00 0.00 O ATOM 348 CB CYS A 26 2.166 3.522 -4.266 1.00 0.00 C ATOM 349 SG CYS A 26 2.768 2.555 -2.845 1.00 0.00 S ATOM 0 H CYS A 26 0.765 1.502 -3.771 1.00 0.00 H new ATOM 0 HA CYS A 26 0.911 3.343 -6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.007 4.053 -4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.466 4.277 -3.908 1.00 0.00 H new ATOM 0 HG CYS A 26 4.044 2.754 -2.694 1.00 0.00 H new ATOM 354 N LEU A 27 2.686 0.663 -5.929 1.00 0.00 N ATOM 355 CA LEU A 27 3.655 -0.148 -6.659 1.00 0.00 C ATOM 356 C LEU A 27 5.071 0.383 -6.458 1.00 0.00 C ATOM 357 O LEU A 27 5.842 0.501 -7.410 1.00 0.00 O ATOM 358 CB LEU A 27 3.313 -0.168 -8.150 1.00 0.00 C ATOM 359 CG LEU A 27 2.111 -1.023 -8.551 1.00 0.00 C ATOM 360 CD1 LEU A 27 0.820 -0.402 -8.040 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.060 -1.197 -10.062 1.00 0.00 C ATOM 0 H LEU A 27 2.156 0.153 -5.223 1.00 0.00 H new ATOM 0 HA LEU A 27 3.609 -1.164 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.129 0.856 -8.474 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.186 -0.524 -8.698 1.00 0.00 H new ATOM 0 HG LEU A 27 2.222 -2.007 -8.096 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.025 -1.024 -8.335 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.856 -0.331 -6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.702 0.595 -8.465 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.198 -1.808 -10.329 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.974 -0.220 -10.538 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.972 -1.687 -10.403 1.00 0.00 H new ATOM 373 N ASP A 28 5.407 0.700 -5.212 1.00 0.00 N ATOM 374 CA ASP A 28 6.731 1.216 -4.885 1.00 0.00 C ATOM 375 C ASP A 28 7.359 0.417 -3.746 1.00 0.00 C ATOM 376 O ASP A 28 6.684 -0.368 -3.080 1.00 0.00 O ATOM 377 CB ASP A 28 6.646 2.694 -4.501 1.00 0.00 C ATOM 378 CG ASP A 28 6.435 2.895 -3.013 1.00 0.00 C ATOM 379 OD1 ASP A 28 7.303 2.461 -2.227 1.00 0.00 O ATOM 380 OD2 ASP A 28 5.403 3.487 -2.636 1.00 0.00 O ATOM 0 H ASP A 28 4.781 0.609 -4.412 1.00 0.00 H new ATOM 0 HA ASP A 28 7.362 1.114 -5.768 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.562 3.199 -4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.827 3.162 -5.047 1.00 0.00 H new ATOM 385 N ILE A 29 8.653 0.623 -3.530 1.00 0.00 N ATOM 386 CA ILE A 29 9.371 -0.078 -2.472 1.00 0.00 C ATOM 387 C ILE A 29 8.721 0.162 -1.114 1.00 0.00 C ATOM 388 O ILE A 29 8.861 1.236 -0.527 1.00 0.00 O ATOM 389 CB ILE A 29 10.846 0.361 -2.407 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.535 0.112 -3.751 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.569 -0.377 -1.290 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.599 -1.349 -4.135 1.00 0.00 C ATOM 0 H ILE A 29 9.226 1.269 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 29 9.326 -1.141 -2.711 1.00 0.00 H new ATOM 0 HB ILE A 29 10.883 1.429 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.005 0.661 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.548 0.514 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.610 -0.056 -1.256 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.090 -0.154 -0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.526 -1.450 -1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.100 -1.451 -5.098 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.155 -1.900 -3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.588 -1.751 -4.208 1.00 0.00 H new ATOM 404 N LEU A 30 8.011 -0.845 -0.619 1.00 0.00 N ATOM 405 CA LEU A 30 7.339 -0.746 0.673 1.00 0.00 C ATOM 406 C LEU A 30 8.313 -0.302 1.760 1.00 0.00 C ATOM 407 O LEU A 30 9.131 -1.090 2.233 1.00 0.00 O ATOM 408 CB LEU A 30 6.714 -2.090 1.050 1.00 0.00 C ATOM 409 CG LEU A 30 5.266 -2.304 0.609 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.862 -3.759 0.792 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.331 -1.387 1.384 1.00 0.00 C ATOM 0 H LEU A 30 7.885 -1.740 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 30 6.551 0.002 0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.324 -2.885 0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.763 -2.200 2.133 1.00 0.00 H new ATOM 0 HG LEU A 30 5.189 -2.057 -0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.828 -3.892 0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.512 -4.395 0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.956 -4.033 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.305 -1.553 1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.411 -1.602 2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.606 -0.348 1.201 1.00 0.00 H new ATOM 423 N GLN A 31 8.216 0.964 2.152 1.00 0.00 N ATOM 424 CA GLN A 31 9.088 1.512 3.185 1.00 0.00 C ATOM 425 C GLN A 31 8.866 0.803 4.517 1.00 0.00 C ATOM 426 O GLN A 31 9.811 0.555 5.266 1.00 0.00 O ATOM 427 CB GLN A 31 8.843 3.013 3.345 1.00 0.00 C ATOM 428 CG GLN A 31 9.368 3.843 2.185 1.00 0.00 C ATOM 429 CD GLN A 31 10.833 3.582 1.897 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.664 3.573 2.806 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.159 3.368 0.628 1.00 0.00 N ATOM 0 H GLN A 31 7.543 1.629 1.771 1.00 0.00 H new ATOM 0 HA GLN A 31 10.121 1.351 2.877 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.772 3.188 3.451 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.315 3.353 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.782 3.625 1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.228 4.901 2.408 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.438 3.384 -0.093 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.130 3.187 0.375 1.00 0.00 H new ATOM 440 N LYS A 32 7.610 0.480 4.807 1.00 0.00 N ATOM 441 CA LYS A 32 7.262 -0.201 6.048 1.00 0.00 C ATOM 442 C LYS A 32 6.081 -1.143 5.839 1.00 0.00 C ATOM 443 O LYS A 32 4.926 -0.723 5.764 1.00 0.00 O ATOM 444 CB LYS A 32 6.926 0.820 7.138 1.00 0.00 C ATOM 445 CG LYS A 32 8.149 1.487 7.744 1.00 0.00 C ATOM 446 CD LYS A 32 7.788 2.296 8.979 1.00 0.00 C ATOM 447 CE LYS A 32 9.024 2.894 9.634 1.00 0.00 C ATOM 448 NZ LYS A 32 9.757 1.890 10.454 1.00 0.00 N ATOM 0 H LYS A 32 6.816 0.679 4.199 1.00 0.00 H new ATOM 0 HA LYS A 32 8.123 -0.790 6.363 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.275 1.587 6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.364 0.323 7.929 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.886 0.728 8.008 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.614 2.139 7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.098 3.094 8.704 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.268 1.658 9.694 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.688 3.289 8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.731 3.734 10.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.593 2.336 10.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.132 1.531 11.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.059 1.101 9.848 1.00 0.00 H new ATOM 462 N PRO A 33 6.374 -2.449 5.744 1.00 0.00 N ATOM 463 CA PRO A 33 5.349 -3.478 5.545 1.00 0.00 C ATOM 464 C PRO A 33 4.469 -3.665 6.775 1.00 0.00 C ATOM 465 O PRO A 33 4.925 -4.152 7.810 1.00 0.00 O ATOM 466 CB PRO A 33 6.166 -4.744 5.274 1.00 0.00 C ATOM 467 CG PRO A 33 7.476 -4.499 5.939 1.00 0.00 C ATOM 468 CD PRO A 33 7.729 -3.021 5.825 1.00 0.00 C ATOM 0 HA PRO A 33 4.661 -3.218 4.741 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.674 -5.627 5.682 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.291 -4.913 4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.448 -4.811 6.983 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.271 -5.069 5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.276 -2.639 6.687 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.320 -2.781 4.941 1.00 0.00 H new ATOM 476 N VAL A 34 3.203 -3.275 6.657 1.00 0.00 N ATOM 477 CA VAL A 34 2.258 -3.402 7.759 1.00 0.00 C ATOM 478 C VAL A 34 1.220 -4.482 7.472 1.00 0.00 C ATOM 479 O VAL A 34 0.295 -4.277 6.685 1.00 0.00 O ATOM 480 CB VAL A 34 1.534 -2.070 8.033 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.562 -2.220 9.194 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.541 -0.964 8.309 1.00 0.00 C ATOM 0 H VAL A 34 2.809 -2.868 5.809 1.00 0.00 H new ATOM 0 HA VAL A 34 2.835 -3.682 8.640 1.00 0.00 H new ATOM 0 HB VAL A 34 0.963 -1.797 7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.060 -1.269 9.373 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.179 -2.982 8.952 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.108 -2.516 10.090 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.012 -0.030 8.500 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.140 -1.227 9.181 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.193 -0.841 7.444 1.00 0.00 H new ATOM 492 N THR A 35 1.380 -5.634 8.116 1.00 0.00 N ATOM 493 CA THR A 35 0.458 -6.747 7.931 1.00 0.00 C ATOM 494 C THR A 35 -0.927 -6.411 8.472 1.00 0.00 C ATOM 495 O THR A 35 -1.120 -6.301 9.683 1.00 0.00 O ATOM 496 CB THR A 35 0.971 -8.023 8.624 1.00 0.00 C ATOM 497 OG1 THR A 35 2.336 -8.263 8.261 1.00 0.00 O ATOM 498 CG2 THR A 35 0.121 -9.226 8.243 1.00 0.00 C ATOM 0 H THR A 35 2.140 -5.820 8.770 1.00 0.00 H new ATOM 0 HA THR A 35 0.392 -6.926 6.858 1.00 0.00 H new ATOM 0 HB THR A 35 0.902 -7.877 9.702 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.682 -7.493 7.763 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.503 -10.115 8.745 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.911 -9.053 8.547 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.162 -9.373 7.164 1.00 0.00 H new ATOM 506 N ILE A 36 -1.887 -6.249 7.567 1.00 0.00 N ATOM 507 CA ILE A 36 -3.254 -5.927 7.955 1.00 0.00 C ATOM 508 C ILE A 36 -4.058 -7.191 8.237 1.00 0.00 C ATOM 509 O ILE A 36 -3.683 -8.285 7.815 1.00 0.00 O ATOM 510 CB ILE A 36 -3.971 -5.109 6.864 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.356 -5.398 5.493 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.898 -3.623 7.181 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.104 -4.753 4.347 1.00 0.00 C ATOM 0 H ILE A 36 -1.743 -6.336 6.561 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.191 -5.329 8.864 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.020 -5.404 6.840 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.324 -5.048 5.486 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.328 -6.476 5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.409 -3.059 6.401 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.378 -3.432 8.141 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.854 -3.312 7.229 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.612 -5.000 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.129 -5.122 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.110 -3.671 4.480 1.00 0.00 H new ATOM 525 N ASP A 37 -5.167 -7.034 8.952 1.00 0.00 N ATOM 526 CA ASP A 37 -6.026 -8.162 9.289 1.00 0.00 C ATOM 527 C ASP A 37 -6.414 -8.942 8.037 1.00 0.00 C ATOM 528 O ASP A 37 -6.870 -10.084 8.120 1.00 0.00 O ATOM 529 CB ASP A 37 -7.283 -7.676 10.012 1.00 0.00 C ATOM 530 CG ASP A 37 -8.252 -8.803 10.312 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.815 -9.825 10.882 1.00 0.00 O ATOM 532 OD2 ASP A 37 -9.446 -8.663 9.977 1.00 0.00 O ATOM 0 H ASP A 37 -5.492 -6.136 9.309 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.470 -8.825 9.951 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.997 -7.189 10.944 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.783 -6.925 9.400 1.00 0.00 H new ATOM 537 N CYS A 38 -6.232 -8.319 6.878 1.00 0.00 N ATOM 538 CA CYS A 38 -6.564 -8.953 5.607 1.00 0.00 C ATOM 539 C CYS A 38 -5.587 -10.081 5.291 1.00 0.00 C ATOM 540 O CYS A 38 -5.939 -11.053 4.623 1.00 0.00 O ATOM 541 CB CYS A 38 -6.551 -7.920 4.479 1.00 0.00 C ATOM 542 SG CYS A 38 -4.933 -7.730 3.664 1.00 0.00 S ATOM 0 H CYS A 38 -5.856 -7.375 6.792 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.565 -9.376 5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.291 -8.205 3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.859 -6.955 4.881 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.105 -7.280 2.457 1.00 0.00 H new ATOM 547 N GLY A 39 -4.356 -9.945 5.775 1.00 0.00 N ATOM 548 CA GLY A 39 -3.347 -10.959 5.534 1.00 0.00 C ATOM 549 C GLY A 39 -2.108 -10.396 4.867 1.00 0.00 C ATOM 550 O GLY A 39 -0.986 -10.651 5.308 1.00 0.00 O ATOM 0 H GLY A 39 -4.040 -9.150 6.330 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.068 -11.422 6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.768 -11.745 4.907 1.00 0.00 H new ATOM 554 N HIS A 40 -2.308 -9.630 3.799 1.00 0.00 N ATOM 555 CA HIS A 40 -1.197 -9.031 3.069 1.00 0.00 C ATOM 556 C HIS A 40 -0.698 -7.774 3.775 1.00 0.00 C ATOM 557 O HIS A 40 -1.274 -7.340 4.771 1.00 0.00 O ATOM 558 CB HIS A 40 -1.622 -8.692 1.640 1.00 0.00 C ATOM 559 CG HIS A 40 -2.478 -9.744 1.004 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.826 -9.574 0.765 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.172 -10.984 0.557 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.311 -10.664 0.199 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.328 -11.535 0.061 1.00 0.00 N ATOM 0 H HIS A 40 -3.229 -9.410 3.420 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.383 -9.756 3.036 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.166 -7.747 1.646 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.731 -8.543 1.030 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.364 -8.737 0.990 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.200 -11.453 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.337 -10.817 -0.100 1.00 0.00 H new ATOM 571 N ASN A 41 0.379 -7.195 3.252 1.00 0.00 N ATOM 572 CA ASN A 41 0.956 -5.989 3.833 1.00 0.00 C ATOM 573 C ASN A 41 0.828 -4.808 2.875 1.00 0.00 C ATOM 574 O ASN A 41 0.597 -4.988 1.679 1.00 0.00 O ATOM 575 CB ASN A 41 2.428 -6.220 4.182 1.00 0.00 C ATOM 576 CG ASN A 41 2.601 -7.100 5.405 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.904 -6.615 6.495 1.00 0.00 O ATOM 578 ND2 ASN A 41 2.409 -8.402 5.228 1.00 0.00 N ATOM 0 H ASN A 41 0.869 -7.542 2.427 1.00 0.00 H new ATOM 0 HA ASN A 41 0.406 -5.756 4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.932 -6.680 3.332 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.912 -5.259 4.358 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.512 -9.044 6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.159 -8.760 4.306 1.00 0.00 H new ATOM 585 N PHE A 42 0.981 -3.601 3.409 1.00 0.00 N ATOM 586 CA PHE A 42 0.882 -2.390 2.603 1.00 0.00 C ATOM 587 C PHE A 42 1.775 -1.288 3.165 1.00 0.00 C ATOM 588 O PHE A 42 2.287 -1.396 4.279 1.00 0.00 O ATOM 589 CB PHE A 42 -0.569 -1.907 2.545 1.00 0.00 C ATOM 590 CG PHE A 42 -1.448 -2.753 1.668 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.821 -4.027 2.062 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.901 -2.273 0.450 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.629 -4.808 1.257 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.709 -3.048 -0.360 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.075 -4.317 0.045 1.00 0.00 C ATOM 0 H PHE A 42 1.174 -3.435 4.397 1.00 0.00 H new ATOM 0 HA PHE A 42 1.219 -2.627 1.594 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.980 -1.895 3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.587 -0.880 2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.477 -4.415 3.009 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.619 -1.281 0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.911 -5.801 1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.054 -2.662 -1.308 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.709 -4.924 -0.585 1.00 0.00 H new ATOM 605 N CYS A 43 1.957 -0.227 2.385 1.00 0.00 N ATOM 606 CA CYS A 43 2.788 0.895 2.802 1.00 0.00 C ATOM 607 C CYS A 43 1.972 1.912 3.594 1.00 0.00 C ATOM 608 O CYS A 43 0.849 2.252 3.218 1.00 0.00 O ATOM 609 CB CYS A 43 3.419 1.570 1.583 1.00 0.00 C ATOM 610 SG CYS A 43 2.418 2.920 0.879 1.00 0.00 S ATOM 0 H CYS A 43 1.540 -0.122 1.460 1.00 0.00 H new ATOM 0 HA CYS A 43 3.579 0.509 3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.395 1.965 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.589 0.818 0.812 1.00 0.00 H new ATOM 0 HG CYS A 43 2.463 2.862 -0.419 1.00 0.00 H new ATOM 615 N LEU A 44 2.542 2.394 4.693 1.00 0.00 N ATOM 616 CA LEU A 44 1.868 3.373 5.539 1.00 0.00 C ATOM 617 C LEU A 44 1.276 4.501 4.701 1.00 0.00 C ATOM 618 O LEU A 44 0.121 4.886 4.886 1.00 0.00 O ATOM 619 CB LEU A 44 2.844 3.945 6.568 1.00 0.00 C ATOM 620 CG LEU A 44 2.216 4.562 7.818 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.262 4.743 8.907 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.558 5.893 7.482 1.00 0.00 C ATOM 0 H LEU A 44 3.470 2.123 5.019 1.00 0.00 H new ATOM 0 HA LEU A 44 1.055 2.867 6.060 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.519 3.149 6.880 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.453 4.705 6.078 1.00 0.00 H new ATOM 0 HG LEU A 44 1.449 3.883 8.189 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.797 5.183 9.789 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.688 3.774 9.167 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.052 5.402 8.547 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.116 6.318 8.383 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.307 6.579 7.086 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.779 5.736 6.736 1.00 0.00 H new ATOM 634 N LYS A 45 2.073 5.026 3.777 1.00 0.00 N ATOM 635 CA LYS A 45 1.628 6.108 2.907 1.00 0.00 C ATOM 636 C LYS A 45 0.286 5.773 2.264 1.00 0.00 C ATOM 637 O LYS A 45 -0.495 6.665 1.932 1.00 0.00 O ATOM 638 CB LYS A 45 2.672 6.379 1.821 1.00 0.00 C ATOM 639 CG LYS A 45 2.096 7.020 0.570 1.00 0.00 C ATOM 640 CD LYS A 45 1.344 8.299 0.894 1.00 0.00 C ATOM 641 CE LYS A 45 2.231 9.524 0.733 1.00 0.00 C ATOM 642 NZ LYS A 45 3.099 9.741 1.924 1.00 0.00 N ATOM 0 H LYS A 45 3.032 4.719 3.611 1.00 0.00 H new ATOM 0 HA LYS A 45 1.505 7.003 3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.447 7.028 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.153 5.440 1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.901 7.238 -0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.425 6.317 0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.477 8.388 0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.968 8.252 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.854 9.407 -0.154 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.609 10.404 0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.413 10.732 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.562 9.526 2.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.929 9.117 1.867 1.00 0.00 H new ATOM 656 N CYS A 46 0.023 4.481 2.093 1.00 0.00 N ATOM 657 CA CYS A 46 -1.225 4.027 1.492 1.00 0.00 C ATOM 658 C CYS A 46 -2.257 3.695 2.565 1.00 0.00 C ATOM 659 O CYS A 46 -3.407 4.127 2.490 1.00 0.00 O ATOM 660 CB CYS A 46 -0.975 2.801 0.612 1.00 0.00 C ATOM 661 SG CYS A 46 -0.612 3.196 -1.129 1.00 0.00 S ATOM 0 H CYS A 46 0.658 3.730 2.363 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.617 4.835 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.141 2.234 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.851 2.154 0.651 1.00 0.00 H new ATOM 0 HG CYS A 46 0.614 2.862 -1.403 1.00 0.00 H new ATOM 666 N ILE A 47 -1.836 2.926 3.564 1.00 0.00 N ATOM 667 CA ILE A 47 -2.723 2.537 4.654 1.00 0.00 C ATOM 668 C ILE A 47 -3.269 3.760 5.381 1.00 0.00 C ATOM 669 O ILE A 47 -4.208 3.660 6.172 1.00 0.00 O ATOM 670 CB ILE A 47 -2.004 1.628 5.668 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.525 0.345 4.987 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.925 1.304 6.835 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.450 -0.385 5.761 1.00 0.00 C ATOM 0 H ILE A 47 -0.887 2.560 3.641 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.549 1.985 4.207 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.133 2.158 6.054 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.376 -0.321 4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.144 0.590 3.995 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.403 0.661 7.543 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.220 2.228 7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.813 0.791 6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.159 -1.285 5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.418 0.264 5.879 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.833 -0.661 6.743 1.00 0.00 H new ATOM 685 N THR A 48 -2.675 4.918 5.109 1.00 0.00 N ATOM 686 CA THR A 48 -3.102 6.163 5.736 1.00 0.00 C ATOM 687 C THR A 48 -4.110 6.901 4.864 1.00 0.00 C ATOM 688 O THR A 48 -5.108 7.423 5.360 1.00 0.00 O ATOM 689 CB THR A 48 -1.905 7.090 6.015 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.303 8.158 6.883 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.351 7.663 4.719 1.00 0.00 C ATOM 0 H THR A 48 -1.896 5.019 4.458 1.00 0.00 H new ATOM 0 HA THR A 48 -3.573 5.895 6.682 1.00 0.00 H new ATOM 0 HB THR A 48 -1.124 6.503 6.498 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.535 8.742 7.056 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.506 8.315 4.941 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.021 6.849 4.073 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.128 8.236 4.213 1.00 0.00 H new ATOM 862 N CYS A 60 -8.967 -4.182 1.247 1.00 0.00 N ATOM 863 CA CYS A 60 -7.760 -4.547 0.515 1.00 0.00 C ATOM 864 C CYS A 60 -8.093 -4.941 -0.921 1.00 0.00 C ATOM 865 O CYS A 60 -9.061 -5.653 -1.187 1.00 0.00 O ATOM 866 CB CYS A 60 -7.041 -5.700 1.219 1.00 0.00 C ATOM 867 SG CYS A 60 -5.683 -6.431 0.248 1.00 0.00 S ATOM 0 HA CYS A 60 -7.102 -3.678 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.643 -5.341 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.767 -6.479 1.452 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.573 -5.812 0.520 1.00 0.00 H new ATOM 872 N PRO A 61 -7.271 -4.468 -1.870 1.00 0.00 N ATOM 873 CA PRO A 61 -7.457 -4.759 -3.294 1.00 0.00 C ATOM 874 C PRO A 61 -7.166 -6.217 -3.631 1.00 0.00 C ATOM 875 O PRO A 61 -7.880 -6.837 -4.421 1.00 0.00 O ATOM 876 CB PRO A 61 -6.442 -3.840 -3.979 1.00 0.00 C ATOM 877 CG PRO A 61 -5.389 -3.605 -2.951 1.00 0.00 C ATOM 878 CD PRO A 61 -6.096 -3.614 -1.624 1.00 0.00 C ATOM 0 HA PRO A 61 -8.486 -4.594 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.026 -4.306 -4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.904 -2.904 -4.293 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.625 -4.381 -2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.886 -2.653 -3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.463 -4.019 -0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.386 -2.609 -1.316 1.00 0.00 H new ATOM 886 N LEU A 62 -6.115 -6.761 -3.028 1.00 0.00 N ATOM 887 CA LEU A 62 -5.730 -8.148 -3.264 1.00 0.00 C ATOM 888 C LEU A 62 -6.815 -9.104 -2.779 1.00 0.00 C ATOM 889 O LEU A 62 -7.194 -10.039 -3.485 1.00 0.00 O ATOM 890 CB LEU A 62 -4.409 -8.459 -2.558 1.00 0.00 C ATOM 891 CG LEU A 62 -3.259 -7.486 -2.827 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.040 -7.859 -1.998 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.914 -7.466 -4.309 1.00 0.00 C ATOM 0 H LEU A 62 -5.514 -6.263 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.603 -8.286 -4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.592 -8.486 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.089 -9.459 -2.852 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.578 -6.485 -2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.232 -7.156 -2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.295 -7.821 -0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.718 -8.867 -2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.094 -6.769 -4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.614 -8.465 -4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.786 -7.150 -4.881 1.00 0.00 H new ATOM 905 N CYS A 63 -7.313 -8.863 -1.571 1.00 0.00 N ATOM 906 CA CYS A 63 -8.356 -9.700 -0.992 1.00 0.00 C ATOM 907 C CYS A 63 -9.649 -9.593 -1.796 1.00 0.00 C ATOM 908 O CYS A 63 -9.776 -8.742 -2.675 1.00 0.00 O ATOM 909 CB CYS A 63 -8.612 -9.299 0.463 1.00 0.00 C ATOM 910 SG CYS A 63 -7.236 -9.683 1.593 1.00 0.00 S ATOM 0 H CYS A 63 -7.010 -8.094 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.015 -10.735 -1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.813 -8.229 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.510 -9.806 0.816 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.432 -8.664 1.659 1.00 0.00 H new