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 156:sc= -5.25! USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0846 K(o=-4.9,f=-6.2) USER MOD Set 1.3: A 60 CYS SG : rot 81:sc= 1.21 USER MOD Set 1.4: A 63 CYS SG : rot -130:sc= -0.981 USER MOD Set 2.1: A 23 CYS SG : rot 158:sc= 0.859 USER MOD Set 2.2: A 26 CYS SG : rot -47:sc= -0.621 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -2.05 USER MOD Set 2.4: A 46 CYS SG : rot 110:sc= -1.19 USER MOD Set 3.1: A 35 THR OG1 : rot -72:sc= 1.2 USER MOD Set 3.2: A 41 ASN : amide:sc= -2.23 K(o=-1,f=-13!) USER MOD Single : A 31 GLN : amide:sc= -0.0131 X(o=-0.013,f=-0.25) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00841) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.341 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.516 -6.908 0.266 1.00 0.00 N ATOM 267 CA VAL A 21 7.246 -6.941 -0.451 1.00 0.00 C ATOM 268 C VAL A 21 7.006 -5.638 -1.203 1.00 0.00 C ATOM 269 O VAL A 21 7.798 -4.700 -1.110 1.00 0.00 O ATOM 270 CB VAL A 21 6.067 -7.193 0.508 1.00 0.00 C ATOM 271 CG1 VAL A 21 6.131 -8.603 1.075 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.060 -6.160 1.625 1.00 0.00 C ATOM 0 HA VAL A 21 7.306 -7.763 -1.165 1.00 0.00 H new ATOM 0 HB VAL A 21 5.137 -7.095 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.290 -8.762 1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.084 -9.325 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.065 -8.733 1.622 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.221 -6.353 2.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.993 -6.224 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.962 -5.162 1.197 1.00 0.00 H new ATOM 282 N ILE A 22 5.907 -5.585 -1.949 1.00 0.00 N ATOM 283 CA ILE A 22 5.561 -4.396 -2.717 1.00 0.00 C ATOM 284 C ILE A 22 4.096 -4.022 -2.522 1.00 0.00 C ATOM 285 O ILE A 22 3.241 -4.890 -2.345 1.00 0.00 O ATOM 286 CB ILE A 22 5.832 -4.597 -4.220 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.320 -4.864 -4.461 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.372 -3.380 -5.008 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.209 -3.693 -4.103 1.00 0.00 C ATOM 0 H ILE A 22 5.241 -6.352 -2.037 1.00 0.00 H new ATOM 0 HA ILE A 22 6.192 -3.588 -2.347 1.00 0.00 H new ATOM 0 HB ILE A 22 5.267 -5.463 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.624 -5.733 -3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.470 -5.117 -5.511 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.570 -3.537 -6.068 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.303 -3.231 -4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.913 -2.498 -4.664 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.249 -3.953 -4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.931 -2.828 -4.705 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.088 -3.454 -3.047 1.00 0.00 H new ATOM 301 N CYS A 23 3.813 -2.724 -2.556 1.00 0.00 N ATOM 302 CA CYS A 23 2.450 -2.234 -2.385 1.00 0.00 C ATOM 303 C CYS A 23 1.645 -2.403 -3.670 1.00 0.00 C ATOM 304 O CYS A 23 1.995 -1.874 -4.726 1.00 0.00 O ATOM 305 CB CYS A 23 2.465 -0.761 -1.969 1.00 0.00 C ATOM 306 SG CYS A 23 0.908 -0.185 -1.220 1.00 0.00 S ATOM 0 H CYS A 23 4.509 -1.993 -2.700 1.00 0.00 H new ATOM 0 HA CYS A 23 1.974 -2.822 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.277 -0.603 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.683 -0.149 -2.845 1.00 0.00 H new ATOM 0 HG CYS A 23 1.138 0.874 -0.502 1.00 0.00 H new ATOM 311 N PRO A 24 0.540 -3.158 -3.581 1.00 0.00 N ATOM 312 CA PRO A 24 -0.338 -3.414 -4.726 1.00 0.00 C ATOM 313 C PRO A 24 -1.105 -2.169 -5.158 1.00 0.00 C ATOM 314 O PRO A 24 -1.862 -2.200 -6.129 1.00 0.00 O ATOM 315 CB PRO A 24 -1.303 -4.480 -4.202 1.00 0.00 C ATOM 316 CG PRO A 24 -1.318 -4.284 -2.725 1.00 0.00 C ATOM 317 CD PRO A 24 0.063 -3.818 -2.354 1.00 0.00 C ATOM 0 HA PRO A 24 0.223 -3.723 -5.608 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.299 -4.356 -4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.966 -5.483 -4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.069 -3.548 -2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.568 -5.212 -2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.042 -3.129 -1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.706 -4.651 -2.070 1.00 0.00 H new ATOM 325 N ILE A 25 -0.904 -1.074 -4.433 1.00 0.00 N ATOM 326 CA ILE A 25 -1.576 0.182 -4.743 1.00 0.00 C ATOM 327 C ILE A 25 -0.669 1.105 -5.551 1.00 0.00 C ATOM 328 O ILE A 25 -0.957 1.420 -6.706 1.00 0.00 O ATOM 329 CB ILE A 25 -2.024 0.912 -3.463 1.00 0.00 C ATOM 330 CG1 ILE A 25 -3.052 0.071 -2.704 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.598 2.278 -3.807 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.398 0.627 -1.340 1.00 0.00 C ATOM 0 H ILE A 25 -0.281 -1.031 -3.627 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.456 -0.068 -5.335 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.155 1.056 -2.820 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.962 -0.001 -3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.666 -0.942 -2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.910 2.782 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.838 2.876 -4.310 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.458 2.156 -4.466 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.132 -0.020 -0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.498 0.673 -0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.814 1.629 -1.450 1.00 0.00 H new ATOM 344 N CYS A 26 0.428 1.534 -4.936 1.00 0.00 N ATOM 345 CA CYS A 26 1.378 2.420 -5.598 1.00 0.00 C ATOM 346 C CYS A 26 2.416 1.619 -6.379 1.00 0.00 C ATOM 347 O CYS A 26 3.140 2.165 -7.212 1.00 0.00 O ATOM 348 CB CYS A 26 2.076 3.313 -4.569 1.00 0.00 C ATOM 349 SG CYS A 26 2.636 2.431 -3.077 1.00 0.00 S ATOM 0 H CYS A 26 0.681 1.282 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 26 0.826 3.046 -6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.936 3.789 -5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.393 4.109 -4.273 1.00 0.00 H new ATOM 0 HG CYS A 26 1.674 1.678 -2.631 1.00 0.00 H new ATOM 354 N LEU A 27 2.483 0.321 -6.104 1.00 0.00 N ATOM 355 CA LEU A 27 3.431 -0.557 -6.780 1.00 0.00 C ATOM 356 C LEU A 27 4.867 -0.131 -6.494 1.00 0.00 C ATOM 357 O LEU A 27 5.713 -0.123 -7.388 1.00 0.00 O ATOM 358 CB LEU A 27 3.176 -0.550 -8.289 1.00 0.00 C ATOM 359 CG LEU A 27 1.872 -1.199 -8.752 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.622 -0.905 -10.223 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.906 -2.700 -8.505 1.00 0.00 C ATOM 0 H LEU A 27 1.892 -0.147 -5.417 1.00 0.00 H new ATOM 0 HA LEU A 27 3.288 -1.568 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.187 0.484 -8.634 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.006 -1.058 -8.780 1.00 0.00 H new ATOM 0 HG LEU A 27 1.052 -0.774 -8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.689 -1.375 -10.535 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.553 0.173 -10.372 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.445 -1.301 -10.818 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.969 -3.145 -8.841 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.736 -3.141 -9.057 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.037 -2.891 -7.440 1.00 0.00 H new ATOM 373 N ASP A 28 5.136 0.221 -5.241 1.00 0.00 N ATOM 374 CA ASP A 28 6.471 0.645 -4.835 1.00 0.00 C ATOM 375 C ASP A 28 6.837 0.059 -3.475 1.00 0.00 C ATOM 376 O ASP A 28 5.961 -0.279 -2.678 1.00 0.00 O ATOM 377 CB ASP A 28 6.551 2.171 -4.785 1.00 0.00 C ATOM 378 CG ASP A 28 6.625 2.793 -6.166 1.00 0.00 C ATOM 379 OD1 ASP A 28 5.961 2.273 -7.087 1.00 0.00 O ATOM 380 OD2 ASP A 28 7.346 3.799 -6.325 1.00 0.00 O ATOM 0 H ASP A 28 4.447 0.221 -4.489 1.00 0.00 H new ATOM 0 HA ASP A 28 7.183 0.276 -5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.678 2.561 -4.261 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.428 2.467 -4.209 1.00 0.00 H new ATOM 385 N ILE A 29 8.135 -0.060 -3.218 1.00 0.00 N ATOM 386 CA ILE A 29 8.616 -0.605 -1.954 1.00 0.00 C ATOM 387 C ILE A 29 7.990 0.121 -0.769 1.00 0.00 C ATOM 388 O ILE A 29 7.981 1.352 -0.715 1.00 0.00 O ATOM 389 CB ILE A 29 10.150 -0.510 -1.849 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.810 -1.270 -3.001 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.623 -1.054 -0.509 1.00 0.00 C ATOM 392 CD1 ILE A 29 10.950 -0.450 -4.264 1.00 0.00 C ATOM 0 H ILE A 29 8.872 0.213 -3.868 1.00 0.00 H new ATOM 0 HA ILE A 29 8.322 -1.654 -1.930 1.00 0.00 H new ATOM 0 HB ILE A 29 10.440 0.538 -1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.797 -1.607 -2.685 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.224 -2.162 -3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.709 -0.980 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.175 -0.474 0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.324 -2.098 -0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.426 -1.052 -5.038 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.964 -0.135 -4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.562 0.429 -4.061 1.00 0.00 H new ATOM 404 N LEU A 30 7.470 -0.648 0.181 1.00 0.00 N ATOM 405 CA LEU A 30 6.843 -0.079 1.369 1.00 0.00 C ATOM 406 C LEU A 30 7.823 -0.044 2.538 1.00 0.00 C ATOM 407 O LEU A 30 8.083 -1.066 3.172 1.00 0.00 O ATOM 408 CB LEU A 30 5.603 -0.887 1.753 1.00 0.00 C ATOM 409 CG LEU A 30 5.663 -2.387 1.462 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.719 -3.147 2.381 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.327 -2.662 0.004 1.00 0.00 C ATOM 0 H LEU A 30 7.470 -1.668 0.152 1.00 0.00 H new ATOM 0 HA LEU A 30 6.545 0.944 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.421 -0.751 2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.744 -0.469 1.227 1.00 0.00 H new ATOM 0 HG LEU A 30 6.679 -2.734 1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.775 -4.213 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.006 -2.976 3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.699 -2.797 2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.375 -3.735 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.322 -2.300 -0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.043 -2.149 -0.638 1.00 0.00 H new ATOM 423 N GLN A 31 8.361 1.139 2.817 1.00 0.00 N ATOM 424 CA GLN A 31 9.310 1.307 3.911 1.00 0.00 C ATOM 425 C GLN A 31 8.951 0.405 5.087 1.00 0.00 C ATOM 426 O GLN A 31 9.706 -0.500 5.444 1.00 0.00 O ATOM 427 CB GLN A 31 9.345 2.767 4.365 1.00 0.00 C ATOM 428 CG GLN A 31 10.517 3.093 5.277 1.00 0.00 C ATOM 429 CD GLN A 31 11.785 3.407 4.507 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.779 4.219 3.582 1.00 0.00 O ATOM 431 NE2 GLN A 31 12.882 2.763 4.887 1.00 0.00 N ATOM 0 H GLN A 31 8.156 1.995 2.301 1.00 0.00 H new ATOM 0 HA GLN A 31 10.298 1.023 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 31 9.389 3.411 3.487 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.415 3.000 4.885 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.258 3.945 5.905 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.700 2.250 5.943 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.841 2.098 5.659 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.766 2.933 4.407 1.00 0.00 H new ATOM 440 N LYS A 32 7.792 0.657 5.687 1.00 0.00 N ATOM 441 CA LYS A 32 7.331 -0.132 6.823 1.00 0.00 C ATOM 442 C LYS A 32 6.215 -1.085 6.406 1.00 0.00 C ATOM 443 O LYS A 32 5.067 -0.687 6.208 1.00 0.00 O ATOM 444 CB LYS A 32 6.838 0.788 7.943 1.00 0.00 C ATOM 445 CG LYS A 32 7.880 1.789 8.410 1.00 0.00 C ATOM 446 CD LYS A 32 7.500 2.407 9.745 1.00 0.00 C ATOM 447 CE LYS A 32 8.001 3.839 9.860 1.00 0.00 C ATOM 448 NZ LYS A 32 9.489 3.909 9.837 1.00 0.00 N ATOM 0 H LYS A 32 7.155 1.402 5.405 1.00 0.00 H new ATOM 0 HA LYS A 32 8.171 -0.722 7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.957 1.328 7.597 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.526 0.179 8.791 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.847 1.294 8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.992 2.575 7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.416 2.389 9.860 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.916 1.809 10.556 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.597 4.432 9.040 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.631 4.280 10.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.793 4.893 9.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.876 3.309 10.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.838 3.574 8.916 1.00 0.00 H new ATOM 462 N PRO A 33 6.557 -2.375 6.271 1.00 0.00 N ATOM 463 CA PRO A 33 5.598 -3.411 5.878 1.00 0.00 C ATOM 464 C PRO A 33 4.573 -3.696 6.971 1.00 0.00 C ATOM 465 O PRO A 33 4.859 -4.409 7.934 1.00 0.00 O ATOM 466 CB PRO A 33 6.481 -4.639 5.639 1.00 0.00 C ATOM 467 CG PRO A 33 7.687 -4.408 6.482 1.00 0.00 C ATOM 468 CD PRO A 33 7.907 -2.921 6.491 1.00 0.00 C ATOM 0 HA PRO A 33 5.011 -3.115 5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.968 -5.557 5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.747 -4.737 4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.535 -4.786 7.493 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.554 -4.928 6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.328 -2.583 7.438 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.598 -2.612 5.707 1.00 0.00 H new ATOM 476 N VAL A 34 3.378 -3.136 6.815 1.00 0.00 N ATOM 477 CA VAL A 34 2.309 -3.332 7.788 1.00 0.00 C ATOM 478 C VAL A 34 1.371 -4.453 7.356 1.00 0.00 C ATOM 479 O VAL A 34 0.573 -4.289 6.432 1.00 0.00 O ATOM 480 CB VAL A 34 1.492 -2.042 7.990 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.365 -2.275 8.985 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.394 -0.907 8.449 1.00 0.00 C ATOM 0 H VAL A 34 3.125 -2.543 6.024 1.00 0.00 H new ATOM 0 HA VAL A 34 2.784 -3.604 8.731 1.00 0.00 H new ATOM 0 HB VAL A 34 1.049 -1.759 7.035 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.202 -1.353 9.115 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.295 -3.057 8.610 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.784 -2.582 9.943 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.800 -0.003 8.587 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.867 -1.177 9.393 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.162 -0.725 7.697 1.00 0.00 H new ATOM 492 N THR A 35 1.472 -5.595 8.030 1.00 0.00 N ATOM 493 CA THR A 35 0.633 -6.744 7.715 1.00 0.00 C ATOM 494 C THR A 35 -0.735 -6.624 8.377 1.00 0.00 C ATOM 495 O THR A 35 -0.853 -6.715 9.600 1.00 0.00 O ATOM 496 CB THR A 35 1.294 -8.061 8.164 1.00 0.00 C ATOM 497 OG1 THR A 35 2.648 -8.113 7.700 1.00 0.00 O ATOM 498 CG2 THR A 35 0.525 -9.261 7.633 1.00 0.00 C ATOM 0 H THR A 35 2.127 -5.748 8.797 1.00 0.00 H new ATOM 0 HA THR A 35 0.509 -6.758 6.632 1.00 0.00 H new ATOM 0 HB THR A 35 1.282 -8.094 9.253 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.656 -8.260 6.731 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.011 -10.179 7.963 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.497 -9.235 8.011 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.509 -9.230 6.544 1.00 0.00 H new ATOM 506 N ILE A 36 -1.765 -6.420 7.563 1.00 0.00 N ATOM 507 CA ILE A 36 -3.125 -6.290 8.071 1.00 0.00 C ATOM 508 C ILE A 36 -3.739 -7.656 8.356 1.00 0.00 C ATOM 509 O ILE A 36 -3.304 -8.670 7.809 1.00 0.00 O ATOM 510 CB ILE A 36 -4.026 -5.532 7.079 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.507 -5.704 5.650 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.097 -4.057 7.448 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.454 -5.177 4.595 1.00 0.00 C ATOM 0 H ILE A 36 -1.684 -6.341 6.549 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.062 -5.722 8.999 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.031 -5.949 7.133 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.550 -5.191 5.556 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.322 -6.762 5.464 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.738 -3.535 6.737 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.508 -3.953 8.452 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.096 -3.626 7.419 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.021 -5.332 3.607 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.404 -5.707 4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.620 -4.112 4.755 1.00 0.00 H new ATOM 525 N ASP A 37 -4.753 -7.676 9.214 1.00 0.00 N ATOM 526 CA ASP A 37 -5.430 -8.918 9.570 1.00 0.00 C ATOM 527 C ASP A 37 -5.908 -9.653 8.322 1.00 0.00 C ATOM 528 O ASP A 37 -6.250 -10.835 8.377 1.00 0.00 O ATOM 529 CB ASP A 37 -6.615 -8.631 10.493 1.00 0.00 C ATOM 530 CG ASP A 37 -7.123 -9.880 11.187 1.00 0.00 C ATOM 531 OD1 ASP A 37 -6.334 -10.518 11.915 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.311 -10.218 11.002 1.00 0.00 O ATOM 0 H ASP A 37 -5.125 -6.846 9.676 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.717 -9.555 10.094 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.319 -7.897 11.243 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.424 -8.186 9.914 1.00 0.00 H new ATOM 537 N CYS A 38 -5.929 -8.946 7.197 1.00 0.00 N ATOM 538 CA CYS A 38 -6.367 -9.530 5.935 1.00 0.00 C ATOM 539 C CYS A 38 -5.351 -10.549 5.426 1.00 0.00 C ATOM 540 O CYS A 38 -5.700 -11.479 4.699 1.00 0.00 O ATOM 541 CB CYS A 38 -6.575 -8.435 4.887 1.00 0.00 C ATOM 542 SG CYS A 38 -5.075 -8.014 3.943 1.00 0.00 S ATOM 0 H CYS A 38 -5.648 -7.968 7.134 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.314 -10.042 6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.351 -8.755 4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.943 -7.537 5.383 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.413 -7.510 2.793 1.00 0.00 H new ATOM 547 N GLY A 39 -4.093 -10.367 5.814 1.00 0.00 N ATOM 548 CA GLY A 39 -3.046 -11.278 5.389 1.00 0.00 C ATOM 549 C GLY A 39 -1.977 -10.588 4.564 1.00 0.00 C ATOM 550 O GLY A 39 -0.784 -10.760 4.813 1.00 0.00 O ATOM 0 H GLY A 39 -3.780 -9.605 6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.586 -11.733 6.266 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.487 -12.086 4.805 1.00 0.00 H new ATOM 554 N HIS A 40 -2.406 -9.807 3.578 1.00 0.00 N ATOM 555 CA HIS A 40 -1.476 -9.089 2.713 1.00 0.00 C ATOM 556 C HIS A 40 -0.876 -7.888 3.437 1.00 0.00 C ATOM 557 O HIS A 40 -1.266 -7.570 4.560 1.00 0.00 O ATOM 558 CB HIS A 40 -2.184 -8.629 1.438 1.00 0.00 C ATOM 559 CG HIS A 40 -3.019 -9.696 0.799 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.390 -9.608 0.681 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.670 -10.878 0.240 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.848 -10.691 0.078 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.824 -11.477 -0.200 1.00 0.00 N ATOM 0 H HIS A 40 -3.390 -9.655 3.358 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.668 -9.770 2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.818 -7.774 1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.438 -8.285 0.722 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.961 -8.829 1.008 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.670 -11.276 0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.883 -10.898 -0.149 1.00 0.00 H new ATOM 571 N ASN A 41 0.075 -7.225 2.787 1.00 0.00 N ATOM 572 CA ASN A 41 0.729 -6.059 3.370 1.00 0.00 C ATOM 573 C ASN A 41 0.556 -4.834 2.477 1.00 0.00 C ATOM 574 O ASN A 41 0.146 -4.948 1.322 1.00 0.00 O ATOM 575 CB ASN A 41 2.217 -6.340 3.587 1.00 0.00 C ATOM 576 CG ASN A 41 2.460 -7.646 4.317 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.794 -7.949 5.308 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.416 -8.428 3.830 1.00 0.00 N ATOM 0 H ASN A 41 0.410 -7.475 1.857 1.00 0.00 H new ATOM 0 HA ASN A 41 0.260 -5.853 4.332 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.723 -6.367 2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.659 -5.522 4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.624 -9.320 4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.943 -8.137 3.007 1.00 0.00 H new ATOM 585 N PHE A 42 0.871 -3.663 3.021 1.00 0.00 N ATOM 586 CA PHE A 42 0.750 -2.417 2.274 1.00 0.00 C ATOM 587 C PHE A 42 1.726 -1.370 2.802 1.00 0.00 C ATOM 588 O PHE A 42 2.344 -1.553 3.851 1.00 0.00 O ATOM 589 CB PHE A 42 -0.682 -1.884 2.359 1.00 0.00 C ATOM 590 CG PHE A 42 -1.681 -2.728 1.620 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.075 -3.958 2.123 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.225 -2.292 0.423 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.993 -4.737 1.444 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.144 -3.067 -0.260 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.529 -4.290 0.252 1.00 0.00 C ATOM 0 H PHE A 42 1.212 -3.551 3.976 1.00 0.00 H new ATOM 0 HA PHE A 42 0.993 -2.622 1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.976 -1.821 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.708 -0.870 1.959 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.660 -4.312 3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.928 -1.336 0.019 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.291 -5.694 1.845 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.560 -2.716 -1.193 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.248 -4.896 -0.279 1.00 0.00 H new ATOM 605 N CYS A 43 1.861 -0.271 2.066 1.00 0.00 N ATOM 606 CA CYS A 43 2.762 0.806 2.458 1.00 0.00 C ATOM 607 C CYS A 43 2.032 1.846 3.303 1.00 0.00 C ATOM 608 O CYS A 43 0.890 2.206 3.015 1.00 0.00 O ATOM 609 CB CYS A 43 3.363 1.472 1.218 1.00 0.00 C ATOM 610 SG CYS A 43 2.397 2.881 0.589 1.00 0.00 S ATOM 0 H CYS A 43 1.358 -0.103 1.195 1.00 0.00 H new ATOM 0 HA CYS A 43 3.564 0.375 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.371 1.813 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.456 0.727 0.428 1.00 0.00 H new ATOM 0 HG CYS A 43 2.391 2.857 -0.711 1.00 0.00 H new ATOM 615 N LEU A 44 2.699 2.324 4.348 1.00 0.00 N ATOM 616 CA LEU A 44 2.115 3.323 5.236 1.00 0.00 C ATOM 617 C LEU A 44 1.536 4.488 4.440 1.00 0.00 C ATOM 618 O LEU A 44 0.418 4.935 4.697 1.00 0.00 O ATOM 619 CB LEU A 44 3.168 3.837 6.220 1.00 0.00 C ATOM 620 CG LEU A 44 2.654 4.244 7.601 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.574 5.308 7.476 1.00 0.00 C ATOM 622 CD2 LEU A 44 2.125 3.031 8.353 1.00 0.00 C ATOM 0 H LEU A 44 3.644 2.036 4.601 1.00 0.00 H new ATOM 0 HA LEU A 44 1.306 2.850 5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.924 3.062 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.666 4.697 5.772 1.00 0.00 H new ATOM 0 HG LEU A 44 3.485 4.663 8.168 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.220 5.585 8.469 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.985 6.187 6.979 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.742 4.915 6.891 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.763 3.340 9.334 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.307 2.582 7.790 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.925 2.301 8.475 1.00 0.00 H new ATOM 634 N LYS A 45 2.302 4.974 3.469 1.00 0.00 N ATOM 635 CA LYS A 45 1.865 6.084 2.631 1.00 0.00 C ATOM 636 C LYS A 45 0.483 5.812 2.046 1.00 0.00 C ATOM 637 O LYS A 45 -0.267 6.740 1.739 1.00 0.00 O ATOM 638 CB LYS A 45 2.870 6.325 1.503 1.00 0.00 C ATOM 639 CG LYS A 45 4.220 6.825 1.988 1.00 0.00 C ATOM 640 CD LYS A 45 5.309 6.576 0.958 1.00 0.00 C ATOM 641 CE LYS A 45 5.746 5.119 0.950 1.00 0.00 C ATOM 642 NZ LYS A 45 6.861 4.869 1.905 1.00 0.00 N ATOM 0 H LYS A 45 3.230 4.616 3.243 1.00 0.00 H new ATOM 0 HA LYS A 45 1.807 6.977 3.254 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.013 5.396 0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.453 7.050 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.158 7.892 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.480 6.326 2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.946 6.853 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.167 7.213 1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.898 4.484 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.060 4.839 -0.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.130 3.865 1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.679 5.456 1.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.554 5.111 2.869 1.00 0.00 H new ATOM 656 N CYS A 46 0.150 4.534 1.894 1.00 0.00 N ATOM 657 CA CYS A 46 -1.142 4.139 1.346 1.00 0.00 C ATOM 658 C CYS A 46 -2.145 3.864 2.463 1.00 0.00 C ATOM 659 O CYS A 46 -3.209 4.481 2.521 1.00 0.00 O ATOM 660 CB CYS A 46 -0.988 2.898 0.465 1.00 0.00 C ATOM 661 SG CYS A 46 -0.685 3.266 -1.293 1.00 0.00 S ATOM 0 H CYS A 46 0.758 3.754 2.143 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.519 4.962 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.164 2.295 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.891 2.293 0.548 1.00 0.00 H new ATOM 0 HG CYS A 46 0.541 2.957 -1.596 1.00 0.00 H new ATOM 666 N ILE A 47 -1.797 2.933 3.346 1.00 0.00 N ATOM 667 CA ILE A 47 -2.666 2.577 4.461 1.00 0.00 C ATOM 668 C ILE A 47 -3.309 3.816 5.074 1.00 0.00 C ATOM 669 O ILE A 47 -4.438 3.766 5.563 1.00 0.00 O ATOM 670 CB ILE A 47 -1.893 1.818 5.556 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.319 0.515 4.996 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.800 1.536 6.744 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.362 -0.178 5.940 1.00 0.00 C ATOM 0 H ILE A 47 -0.921 2.412 3.311 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.444 1.928 4.060 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.065 2.441 5.895 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.140 -0.163 4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.803 0.727 4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.240 0.999 7.510 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.165 2.477 7.154 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.645 0.929 6.420 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.006 -1.094 5.478 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.478 0.482 6.156 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.879 -0.422 6.868 1.00 0.00 H new ATOM 685 N THR A 48 -2.584 4.930 5.043 1.00 0.00 N ATOM 686 CA THR A 48 -3.084 6.183 5.595 1.00 0.00 C ATOM 687 C THR A 48 -4.095 6.832 4.657 1.00 0.00 C ATOM 688 O THR A 48 -5.268 6.978 5.000 1.00 0.00 O ATOM 689 CB THR A 48 -1.937 7.176 5.862 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.003 6.608 6.788 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.474 8.487 6.416 1.00 0.00 C ATOM 0 H THR A 48 -1.648 4.990 4.641 1.00 0.00 H new ATOM 0 HA THR A 48 -3.572 5.941 6.539 1.00 0.00 H new ATOM 0 HB THR A 48 -1.434 7.378 4.917 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.276 7.245 6.951 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.646 9.172 6.597 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.162 8.931 5.697 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.000 8.298 7.352 1.00 0.00 H new ATOM 862 N CYS A 60 -8.503 -3.256 1.222 1.00 0.00 N ATOM 863 CA CYS A 60 -7.627 -4.152 0.477 1.00 0.00 C ATOM 864 C CYS A 60 -8.252 -4.535 -0.862 1.00 0.00 C ATOM 865 O CYS A 60 -9.309 -5.163 -0.925 1.00 0.00 O ATOM 866 CB CYS A 60 -7.336 -5.411 1.295 1.00 0.00 C ATOM 867 SG CYS A 60 -6.097 -6.516 0.544 1.00 0.00 S ATOM 0 HA CYS A 60 -6.691 -3.628 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.991 -5.116 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.265 -5.965 1.433 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.904 -6.077 0.813 1.00 0.00 H new ATOM 872 N PRO A 61 -7.584 -4.148 -1.959 1.00 0.00 N ATOM 873 CA PRO A 61 -8.054 -4.441 -3.316 1.00 0.00 C ATOM 874 C PRO A 61 -7.953 -5.924 -3.658 1.00 0.00 C ATOM 875 O PRO A 61 -8.778 -6.458 -4.400 1.00 0.00 O ATOM 876 CB PRO A 61 -7.111 -3.623 -4.202 1.00 0.00 C ATOM 877 CG PRO A 61 -5.870 -3.467 -3.393 1.00 0.00 C ATOM 878 CD PRO A 61 -6.317 -3.397 -1.959 1.00 0.00 C ATOM 0 HA PRO A 61 -9.107 -4.191 -3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.908 -4.135 -5.143 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.544 -2.655 -4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -5.193 -4.307 -3.550 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.329 -2.564 -3.678 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.584 -3.845 -1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.461 -2.367 -1.633 1.00 0.00 H new ATOM 886 N LEU A 62 -6.938 -6.584 -3.111 1.00 0.00 N ATOM 887 CA LEU A 62 -6.730 -8.007 -3.358 1.00 0.00 C ATOM 888 C LEU A 62 -7.814 -8.841 -2.683 1.00 0.00 C ATOM 889 O LEU A 62 -8.398 -9.734 -3.297 1.00 0.00 O ATOM 890 CB LEU A 62 -5.351 -8.435 -2.852 1.00 0.00 C ATOM 891 CG LEU A 62 -4.175 -7.561 -3.287 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.890 -8.024 -2.618 1.00 0.00 C ATOM 893 CD2 LEU A 62 -4.027 -7.580 -4.801 1.00 0.00 C ATOM 0 H LEU A 62 -6.247 -6.157 -2.494 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.785 -8.177 -4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.377 -8.458 -1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.163 -9.455 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.374 -6.536 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -2.064 -7.390 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.999 -7.957 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.685 -9.057 -2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.185 -6.952 -5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.851 -8.602 -5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.939 -7.199 -5.261 1.00 0.00 H new ATOM 905 N CYS A 63 -8.080 -8.542 -1.416 1.00 0.00 N ATOM 906 CA CYS A 63 -9.095 -9.262 -0.657 1.00 0.00 C ATOM 907 C CYS A 63 -10.490 -8.978 -1.207 1.00 0.00 C ATOM 908 O CYS A 63 -10.930 -7.830 -1.248 1.00 0.00 O ATOM 909 CB CYS A 63 -9.030 -8.872 0.821 1.00 0.00 C ATOM 910 SG CYS A 63 -7.739 -9.746 1.764 1.00 0.00 S ATOM 0 H CYS A 63 -7.606 -7.805 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.895 -10.329 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.855 -7.799 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.998 -9.070 1.281 1.00 0.00 H new ATOM 0 HG CYS A 63 -8.256 -10.245 2.848 1.00 0.00 H new