USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 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= -3.99! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -1.1 X(o=-5.3,f=-5.3) USER MOD Set 1.3: A 60 CYS SG : rot 87:sc= 1.22 USER MOD Set 1.4: A 63 CYS SG : rot 83:sc= -1.44 USER MOD Set 2.1: A 23 CYS SG : rot 161:sc= 0.95 USER MOD Set 2.2: A 26 CYS SG : rot -49:sc= -0.679 USER MOD Set 2.3: A 43 CYS SG : rot -138:sc= -1.6 USER MOD Set 2.4: A 46 CYS SG : rot 109:sc= -3.05 USER MOD Set 3.1: A 35 THR OG1 : rot 180:sc= -0.447 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.486 K(o=-0.93,f=1.1) USER MOD Single : A 31 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.14) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.374 -7.692 -0.550 1.00 0.00 N ATOM 267 CA VAL A 21 6.980 -7.268 -0.605 1.00 0.00 C ATOM 268 C VAL A 21 6.848 -5.895 -1.253 1.00 0.00 C ATOM 269 O VAL A 21 7.692 -5.020 -1.055 1.00 0.00 O ATOM 270 CB VAL A 21 6.351 -7.223 0.800 1.00 0.00 C ATOM 271 CG1 VAL A 21 4.901 -6.771 0.723 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.459 -8.582 1.476 1.00 0.00 C ATOM 0 HA VAL A 21 6.449 -8.004 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 21 6.900 -6.499 1.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.474 -6.746 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.853 -5.775 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.335 -7.468 0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.010 -8.532 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.936 -9.328 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.509 -8.861 1.567 1.00 0.00 H new ATOM 282 N ILE A 22 5.783 -5.711 -2.027 1.00 0.00 N ATOM 283 CA ILE A 22 5.540 -4.443 -2.703 1.00 0.00 C ATOM 284 C ILE A 22 4.097 -3.986 -2.511 1.00 0.00 C ATOM 285 O ILE A 22 3.187 -4.805 -2.381 1.00 0.00 O ATOM 286 CB ILE A 22 5.839 -4.542 -4.210 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.295 -4.955 -4.437 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.547 -3.216 -4.896 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.598 -5.341 -5.868 1.00 0.00 C ATOM 0 H ILE A 22 5.075 -6.424 -2.201 1.00 0.00 H new ATOM 0 HA ILE A 22 6.213 -3.712 -2.255 1.00 0.00 H new ATOM 0 HB ILE A 22 5.192 -5.304 -4.644 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.947 -4.132 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.532 -5.796 -3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.763 -3.302 -5.961 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.497 -2.959 -4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.172 -2.436 -4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.648 -5.622 -5.955 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.971 -6.185 -6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.394 -4.495 -6.524 1.00 0.00 H new ATOM 301 N CYS A 23 3.896 -2.673 -2.497 1.00 0.00 N ATOM 302 CA CYS A 23 2.564 -2.105 -2.323 1.00 0.00 C ATOM 303 C CYS A 23 1.758 -2.205 -3.615 1.00 0.00 C ATOM 304 O CYS A 23 2.104 -1.616 -4.639 1.00 0.00 O ATOM 305 CB CYS A 23 2.664 -0.643 -1.883 1.00 0.00 C ATOM 306 SG CYS A 23 1.174 -0.016 -1.043 1.00 0.00 S ATOM 0 H CYS A 23 4.638 -1.982 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 23 2.050 -2.676 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.518 -0.533 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.862 -0.024 -2.758 1.00 0.00 H new ATOM 0 HG CYS A 23 1.477 1.046 -0.358 1.00 0.00 H new ATOM 311 N PRO A 24 0.656 -2.968 -3.566 1.00 0.00 N ATOM 312 CA PRO A 24 -0.224 -3.162 -4.723 1.00 0.00 C ATOM 313 C PRO A 24 -0.996 -1.898 -5.084 1.00 0.00 C ATOM 314 O PRO A 24 -1.776 -1.886 -6.037 1.00 0.00 O ATOM 315 CB PRO A 24 -1.183 -4.261 -4.258 1.00 0.00 C ATOM 316 CG PRO A 24 -1.197 -4.148 -2.773 1.00 0.00 C ATOM 317 CD PRO A 24 0.183 -3.699 -2.379 1.00 0.00 C ATOM 0 HA PRO A 24 0.336 -3.418 -5.622 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.180 -4.119 -4.675 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.841 -5.246 -4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.949 -3.432 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.443 -5.104 -2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.161 -3.060 -1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.829 -4.545 -2.144 1.00 0.00 H new ATOM 325 N ILE A 25 -0.774 -0.836 -4.316 1.00 0.00 N ATOM 326 CA ILE A 25 -1.449 0.434 -4.557 1.00 0.00 C ATOM 327 C ILE A 25 -0.566 1.381 -5.362 1.00 0.00 C ATOM 328 O ILE A 25 -0.897 1.749 -6.489 1.00 0.00 O ATOM 329 CB ILE A 25 -1.847 1.119 -3.236 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.834 0.244 -2.460 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.447 2.490 -3.510 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.016 0.670 -1.020 1.00 0.00 C ATOM 0 H ILE A 25 -0.133 -0.830 -3.523 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.351 0.210 -5.127 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.952 1.251 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.801 0.268 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.488 -0.789 -2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.723 2.961 -2.567 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.715 3.111 -4.025 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.334 2.381 -4.134 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.729 0.006 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.058 0.619 -0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.392 1.693 -0.988 1.00 0.00 H new ATOM 344 N CYS A 26 0.561 1.772 -4.776 1.00 0.00 N ATOM 345 CA CYS A 26 1.494 2.676 -5.439 1.00 0.00 C ATOM 346 C CYS A 26 2.494 1.898 -6.289 1.00 0.00 C ATOM 347 O CYS A 26 3.264 2.483 -7.053 1.00 0.00 O ATOM 348 CB CYS A 26 2.238 3.522 -4.404 1.00 0.00 C ATOM 349 SG CYS A 26 2.864 2.574 -2.980 1.00 0.00 S ATOM 0 H CYS A 26 0.850 1.477 -3.843 1.00 0.00 H new ATOM 0 HA CYS A 26 0.922 3.334 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.076 4.020 -4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.570 4.303 -4.041 1.00 0.00 H new ATOM 0 HG CYS A 26 1.914 1.822 -2.508 1.00 0.00 H new ATOM 354 N LEU A 27 2.476 0.577 -6.153 1.00 0.00 N ATOM 355 CA LEU A 27 3.381 -0.283 -6.909 1.00 0.00 C ATOM 356 C LEU A 27 4.836 0.087 -6.640 1.00 0.00 C ATOM 357 O LEU A 27 5.650 0.156 -7.561 1.00 0.00 O ATOM 358 CB LEU A 27 3.084 -0.177 -8.406 1.00 0.00 C ATOM 359 CG LEU A 27 1.690 -0.625 -8.847 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.414 -0.181 -10.275 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.550 -2.135 -8.719 1.00 0.00 C ATOM 0 H LEU A 27 1.845 0.077 -5.526 1.00 0.00 H new ATOM 0 HA LEU A 27 3.222 -1.311 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.224 0.860 -8.711 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.822 -0.771 -8.945 1.00 0.00 H new ATOM 0 HG LEU A 27 0.954 -0.156 -8.194 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.418 -0.509 -10.572 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.472 0.906 -10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.155 -0.622 -10.943 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.552 -2.436 -9.037 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.294 -2.624 -9.348 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.704 -2.428 -7.680 1.00 0.00 H new ATOM 373 N ASP A 28 5.156 0.323 -5.372 1.00 0.00 N ATOM 374 CA ASP A 28 6.514 0.683 -4.981 1.00 0.00 C ATOM 375 C ASP A 28 6.883 0.043 -3.646 1.00 0.00 C ATOM 376 O ASP A 28 6.018 -0.459 -2.928 1.00 0.00 O ATOM 377 CB ASP A 28 6.655 2.203 -4.888 1.00 0.00 C ATOM 378 CG ASP A 28 7.091 2.825 -6.200 1.00 0.00 C ATOM 379 OD1 ASP A 28 6.730 2.280 -7.265 1.00 0.00 O ATOM 380 OD2 ASP A 28 7.792 3.858 -6.163 1.00 0.00 O ATOM 0 H ASP A 28 4.494 0.271 -4.598 1.00 0.00 H new ATOM 0 HA ASP A 28 7.196 0.309 -5.744 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.702 2.635 -4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.380 2.451 -4.113 1.00 0.00 H new ATOM 385 N ILE A 29 8.171 0.064 -3.321 1.00 0.00 N ATOM 386 CA ILE A 29 8.653 -0.514 -2.073 1.00 0.00 C ATOM 387 C ILE A 29 8.054 0.203 -0.868 1.00 0.00 C ATOM 388 O ILE A 29 7.970 1.432 -0.841 1.00 0.00 O ATOM 389 CB ILE A 29 10.189 -0.454 -1.981 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.822 -1.219 -3.145 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.663 -1.017 -0.650 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.305 -0.964 -3.301 1.00 0.00 C ATOM 0 H ILE A 29 8.900 0.475 -3.905 1.00 0.00 H new ATOM 0 HA ILE A 29 8.338 -1.557 -2.066 1.00 0.00 H new ATOM 0 HB ILE A 29 10.501 0.589 -2.044 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.659 -2.287 -2.999 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.315 -0.942 -4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.751 -0.967 -0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.236 -0.433 0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.343 -2.055 -0.559 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.686 -1.539 -4.145 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.475 0.098 -3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.824 -1.267 -2.392 1.00 0.00 H new ATOM 404 N LEU A 30 7.641 -0.572 0.129 1.00 0.00 N ATOM 405 CA LEU A 30 7.052 -0.011 1.340 1.00 0.00 C ATOM 406 C LEU A 30 8.079 0.055 2.466 1.00 0.00 C ATOM 407 O LEU A 30 8.421 -0.963 3.066 1.00 0.00 O ATOM 408 CB LEU A 30 5.849 -0.848 1.780 1.00 0.00 C ATOM 409 CG LEU A 30 5.953 -2.353 1.534 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.167 -3.121 2.585 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.459 -2.701 0.137 1.00 0.00 C ATOM 0 H LEU A 30 7.703 -1.590 0.123 1.00 0.00 H new ATOM 0 HA LEU A 30 6.720 1.003 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.688 -0.685 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.964 -0.476 1.263 1.00 0.00 H new ATOM 0 HG LEU A 30 7.001 -2.642 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.253 -4.191 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.566 -2.896 3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.118 -2.827 2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.540 -3.777 -0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.417 -2.397 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.065 -2.179 -0.604 1.00 0.00 H new ATOM 423 N GLN A 31 8.564 1.260 2.747 1.00 0.00 N ATOM 424 CA GLN A 31 9.551 1.458 3.802 1.00 0.00 C ATOM 425 C GLN A 31 9.165 0.688 5.060 1.00 0.00 C ATOM 426 O GLN A 31 9.939 -0.124 5.567 1.00 0.00 O ATOM 427 CB GLN A 31 9.693 2.947 4.124 1.00 0.00 C ATOM 428 CG GLN A 31 10.086 3.794 2.924 1.00 0.00 C ATOM 429 CD GLN A 31 11.295 3.244 2.193 1.00 0.00 C ATOM 430 OE1 GLN A 31 12.436 3.481 2.589 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.050 2.504 1.117 1.00 0.00 N ATOM 0 H GLN A 31 8.290 2.113 2.260 1.00 0.00 H new ATOM 0 HA GLN A 31 10.508 1.078 3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.749 3.315 4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.441 3.071 4.907 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.244 3.852 2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.298 4.811 3.255 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.088 2.333 0.824 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.824 2.107 0.584 1.00 0.00 H new ATOM 440 N LYS A 32 7.962 0.949 5.561 1.00 0.00 N ATOM 441 CA LYS A 32 7.471 0.280 6.760 1.00 0.00 C ATOM 442 C LYS A 32 6.364 -0.711 6.416 1.00 0.00 C ATOM 443 O LYS A 32 5.213 -0.338 6.186 1.00 0.00 O ATOM 444 CB LYS A 32 6.953 1.310 7.767 1.00 0.00 C ATOM 445 CG LYS A 32 8.050 1.958 8.593 1.00 0.00 C ATOM 446 CD LYS A 32 7.484 2.970 9.576 1.00 0.00 C ATOM 447 CE LYS A 32 6.901 2.289 10.804 1.00 0.00 C ATOM 448 NZ LYS A 32 6.916 3.183 11.994 1.00 0.00 N ATOM 0 H LYS A 32 7.309 1.619 5.155 1.00 0.00 H new ATOM 0 HA LYS A 32 8.301 -0.270 7.205 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.406 2.086 7.231 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.243 0.825 8.437 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.600 1.189 9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.762 2.451 7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.270 3.661 9.881 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.711 3.562 9.086 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.877 1.979 10.596 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.469 1.385 11.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.510 2.682 12.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.896 3.459 12.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.353 4.034 11.796 1.00 0.00 H new ATOM 462 N PRO A 33 6.717 -2.005 6.381 1.00 0.00 N ATOM 463 CA PRO A 33 5.766 -3.076 6.067 1.00 0.00 C ATOM 464 C PRO A 33 4.741 -3.285 7.177 1.00 0.00 C ATOM 465 O PRO A 33 5.045 -3.876 8.213 1.00 0.00 O ATOM 466 CB PRO A 33 6.659 -4.311 5.925 1.00 0.00 C ATOM 467 CG PRO A 33 7.862 -4.007 6.749 1.00 0.00 C ATOM 468 CD PRO A 33 8.070 -2.521 6.644 1.00 0.00 C ATOM 0 HA PRO A 33 5.179 -2.852 5.176 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.153 -5.208 6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.927 -4.488 4.883 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.711 -4.308 7.786 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.733 -4.550 6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.486 -2.108 7.563 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.760 -2.268 5.839 1.00 0.00 H new ATOM 476 N VAL A 34 3.526 -2.796 6.952 1.00 0.00 N ATOM 477 CA VAL A 34 2.455 -2.931 7.933 1.00 0.00 C ATOM 478 C VAL A 34 1.450 -3.995 7.507 1.00 0.00 C ATOM 479 O VAL A 34 0.609 -3.760 6.639 1.00 0.00 O ATOM 480 CB VAL A 34 1.715 -1.597 8.142 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.608 -1.756 9.174 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.690 -0.506 8.558 1.00 0.00 C ATOM 0 H VAL A 34 3.258 -2.303 6.100 1.00 0.00 H new ATOM 0 HA VAL A 34 2.921 -3.231 8.871 1.00 0.00 H new ATOM 0 HB VAL A 34 1.258 -1.303 7.197 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.096 -0.803 9.308 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.105 -2.505 8.830 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.039 -2.074 10.124 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.150 0.430 8.701 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.177 -0.790 9.491 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.443 -0.375 7.781 1.00 0.00 H new ATOM 492 N THR A 35 1.543 -5.170 8.123 1.00 0.00 N ATOM 493 CA THR A 35 0.643 -6.272 7.808 1.00 0.00 C ATOM 494 C THR A 35 -0.748 -6.027 8.381 1.00 0.00 C ATOM 495 O THR A 35 -0.911 -5.861 9.591 1.00 0.00 O ATOM 496 CB THR A 35 1.181 -7.609 8.350 1.00 0.00 C ATOM 497 OG1 THR A 35 2.554 -7.773 7.976 1.00 0.00 O ATOM 498 CG2 THR A 35 0.363 -8.777 7.820 1.00 0.00 C ATOM 0 H THR A 35 2.233 -5.382 8.843 1.00 0.00 H new ATOM 0 HA THR A 35 0.580 -6.328 6.721 1.00 0.00 H new ATOM 0 HB THR A 35 1.100 -7.593 9.437 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.889 -8.625 8.325 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.762 -9.710 8.217 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.676 -8.665 8.132 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.415 -8.794 6.731 1.00 0.00 H new ATOM 506 N ILE A 36 -1.748 -6.006 7.507 1.00 0.00 N ATOM 507 CA ILE A 36 -3.126 -5.784 7.928 1.00 0.00 C ATOM 508 C ILE A 36 -3.825 -7.102 8.241 1.00 0.00 C ATOM 509 O ILE A 36 -3.403 -8.164 7.784 1.00 0.00 O ATOM 510 CB ILE A 36 -3.929 -5.033 6.849 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.344 -5.308 5.462 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.939 -3.539 7.140 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.166 -4.726 4.334 1.00 0.00 C ATOM 0 H ILE A 36 -1.630 -6.140 6.503 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.086 -5.174 8.831 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.958 -5.393 6.866 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.335 -4.899 5.414 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.258 -6.385 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.510 -3.022 6.369 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.398 -3.361 8.112 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.916 -3.163 7.147 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.692 -4.959 3.381 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.168 -5.154 4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.231 -3.644 4.452 1.00 0.00 H new ATOM 525 N ASP A 37 -4.898 -7.026 9.021 1.00 0.00 N ATOM 526 CA ASP A 37 -5.658 -8.213 9.393 1.00 0.00 C ATOM 527 C ASP A 37 -6.097 -8.988 8.154 1.00 0.00 C ATOM 528 O ASP A 37 -6.504 -10.146 8.245 1.00 0.00 O ATOM 529 CB ASP A 37 -6.881 -7.821 10.225 1.00 0.00 C ATOM 530 CG ASP A 37 -7.669 -9.027 10.698 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.235 -9.674 11.674 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.721 -9.322 10.093 1.00 0.00 O ATOM 0 H ASP A 37 -5.261 -6.155 9.408 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.012 -8.856 9.991 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.558 -7.240 11.089 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.530 -7.177 9.631 1.00 0.00 H new ATOM 537 N CYS A 38 -6.013 -8.340 6.997 1.00 0.00 N ATOM 538 CA CYS A 38 -6.403 -8.966 5.740 1.00 0.00 C ATOM 539 C CYS A 38 -5.397 -10.039 5.332 1.00 0.00 C ATOM 540 O CYS A 38 -5.730 -10.971 4.600 1.00 0.00 O ATOM 541 CB CYS A 38 -6.517 -7.913 4.635 1.00 0.00 C ATOM 542 SG CYS A 38 -4.963 -7.608 3.736 1.00 0.00 S ATOM 0 H CYS A 38 -5.678 -7.381 6.904 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.375 -9.439 5.884 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.280 -8.229 3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.860 -6.976 5.074 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.230 -7.131 2.557 1.00 0.00 H new ATOM 547 N GLY A 39 -4.165 -9.902 5.813 1.00 0.00 N ATOM 548 CA GLY A 39 -3.130 -10.866 5.488 1.00 0.00 C ATOM 549 C GLY A 39 -1.968 -10.240 4.743 1.00 0.00 C ATOM 550 O GLY A 39 -0.808 -10.441 5.104 1.00 0.00 O ATOM 0 H GLY A 39 -3.865 -9.141 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.764 -11.325 6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.559 -11.664 4.882 1.00 0.00 H new ATOM 554 N HIS A 40 -2.278 -9.480 3.697 1.00 0.00 N ATOM 555 CA HIS A 40 -1.250 -8.824 2.897 1.00 0.00 C ATOM 556 C HIS A 40 -0.705 -7.594 3.616 1.00 0.00 C ATOM 557 O HIS A 40 -1.230 -7.185 4.651 1.00 0.00 O ATOM 558 CB HIS A 40 -1.814 -8.424 1.533 1.00 0.00 C ATOM 559 CG HIS A 40 -2.711 -9.459 0.928 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.068 -9.278 0.768 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.437 -10.692 0.441 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.591 -10.356 0.211 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.622 -11.229 0.002 1.00 0.00 N ATOM 0 H HIS A 40 -3.233 -9.303 3.384 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.432 -9.530 2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.368 -7.491 1.638 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.987 -8.228 0.850 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.587 -8.442 1.037 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.467 -11.165 0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.634 -10.499 -0.032 1.00 0.00 H new ATOM 571 N ASN A 41 0.352 -7.010 3.061 1.00 0.00 N ATOM 572 CA ASN A 41 0.969 -5.827 3.651 1.00 0.00 C ATOM 573 C ASN A 41 0.778 -4.609 2.753 1.00 0.00 C ATOM 574 O ASN A 41 0.401 -4.736 1.588 1.00 0.00 O ATOM 575 CB ASN A 41 2.461 -6.070 3.889 1.00 0.00 C ATOM 576 CG ASN A 41 2.773 -7.530 4.155 1.00 0.00 C ATOM 577 OD1 ASN A 41 3.121 -8.278 3.241 1.00 0.00 O ATOM 578 ND2 ASN A 41 2.651 -7.942 5.411 1.00 0.00 N ATOM 0 H ASN A 41 0.799 -7.336 2.204 1.00 0.00 H new ATOM 0 HA ASN A 41 0.482 -5.632 4.606 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.025 -5.733 3.019 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.794 -5.470 4.736 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.849 -8.914 5.651 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.360 -7.287 6.137 1.00 0.00 H new ATOM 585 N PHE A 42 1.040 -3.428 3.303 1.00 0.00 N ATOM 586 CA PHE A 42 0.897 -2.186 2.552 1.00 0.00 C ATOM 587 C PHE A 42 1.821 -1.106 3.107 1.00 0.00 C ATOM 588 O PHE A 42 2.310 -1.208 4.232 1.00 0.00 O ATOM 589 CB PHE A 42 -0.554 -1.703 2.596 1.00 0.00 C ATOM 590 CG PHE A 42 -1.479 -2.504 1.724 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.903 -3.764 2.115 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.924 -1.997 0.514 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.754 -4.502 1.314 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.775 -2.731 -0.291 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.191 -3.985 0.111 1.00 0.00 C ATOM 0 H PHE A 42 1.352 -3.305 4.266 1.00 0.00 H new ATOM 0 HA PHE A 42 1.176 -2.382 1.517 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.911 -1.744 3.625 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.590 -0.658 2.287 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.565 -4.174 3.055 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.602 -1.016 0.196 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.077 -5.483 1.629 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.114 -2.325 -1.232 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.857 -4.560 -0.515 1.00 0.00 H new ATOM 605 N CYS A 43 2.057 -0.070 2.308 1.00 0.00 N ATOM 606 CA CYS A 43 2.922 1.030 2.717 1.00 0.00 C ATOM 607 C CYS A 43 2.140 2.071 3.512 1.00 0.00 C ATOM 608 O CYS A 43 1.019 2.430 3.151 1.00 0.00 O ATOM 609 CB CYS A 43 3.563 1.684 1.491 1.00 0.00 C ATOM 610 SG CYS A 43 2.595 3.058 0.790 1.00 0.00 S ATOM 0 H CYS A 43 1.661 0.030 1.373 1.00 0.00 H new ATOM 0 HA CYS A 43 3.706 0.625 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.552 2.053 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.707 0.926 0.722 1.00 0.00 H new ATOM 0 HG CYS A 43 2.603 2.977 -0.507 1.00 0.00 H new ATOM 615 N LEU A 44 2.740 2.553 4.595 1.00 0.00 N ATOM 616 CA LEU A 44 2.101 3.554 5.442 1.00 0.00 C ATOM 617 C LEU A 44 1.518 4.686 4.603 1.00 0.00 C ATOM 618 O LEU A 44 0.373 5.093 4.798 1.00 0.00 O ATOM 619 CB LEU A 44 3.106 4.115 6.449 1.00 0.00 C ATOM 620 CG LEU A 44 2.536 4.529 7.807 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.616 5.731 7.655 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.796 3.366 8.452 1.00 0.00 C ATOM 0 H LEU A 44 3.668 2.267 4.907 1.00 0.00 H new ATOM 0 HA LEU A 44 1.287 3.071 5.982 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.880 3.366 6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.592 4.982 6.002 1.00 0.00 H new ATOM 0 HG LEU A 44 3.364 4.811 8.457 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.220 6.012 8.631 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.176 6.567 7.237 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.792 5.477 6.988 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.397 3.679 9.417 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.977 3.053 7.805 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.483 2.533 8.596 1.00 0.00 H new ATOM 634 N LYS A 45 2.314 5.190 3.665 1.00 0.00 N ATOM 635 CA LYS A 45 1.878 6.273 2.792 1.00 0.00 C ATOM 636 C LYS A 45 0.523 5.957 2.168 1.00 0.00 C ATOM 637 O LYS A 45 -0.246 6.860 1.836 1.00 0.00 O ATOM 638 CB LYS A 45 2.914 6.518 1.692 1.00 0.00 C ATOM 639 CG LYS A 45 4.027 7.464 2.105 1.00 0.00 C ATOM 640 CD LYS A 45 4.800 6.929 3.299 1.00 0.00 C ATOM 641 CE LYS A 45 4.199 7.406 4.612 1.00 0.00 C ATOM 642 NZ LYS A 45 5.199 7.400 5.715 1.00 0.00 N ATOM 0 H LYS A 45 3.265 4.865 3.490 1.00 0.00 H new ATOM 0 HA LYS A 45 1.778 7.175 3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.350 5.564 1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.411 6.924 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.708 7.614 1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.605 8.438 2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.802 5.839 3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.839 7.252 3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.804 8.414 4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.359 6.766 4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.750 7.732 6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.558 6.434 5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.989 8.031 5.471 1.00 0.00 H new ATOM 656 N CYS A 46 0.235 4.669 2.010 1.00 0.00 N ATOM 657 CA CYS A 46 -1.027 4.232 1.427 1.00 0.00 C ATOM 658 C CYS A 46 -2.057 3.939 2.514 1.00 0.00 C ATOM 659 O CYS A 46 -3.162 4.482 2.501 1.00 0.00 O ATOM 660 CB CYS A 46 -0.811 2.988 0.564 1.00 0.00 C ATOM 661 SG CYS A 46 -0.453 3.348 -1.185 1.00 0.00 S ATOM 0 H CYS A 46 0.860 3.909 2.278 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.407 5.039 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.013 2.409 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.701 2.361 0.620 1.00 0.00 H new ATOM 0 HG CYS A 46 0.794 3.081 -1.437 1.00 0.00 H new ATOM 666 N ILE A 47 -1.685 3.076 3.455 1.00 0.00 N ATOM 667 CA ILE A 47 -2.575 2.711 4.550 1.00 0.00 C ATOM 668 C ILE A 47 -3.149 3.951 5.228 1.00 0.00 C ATOM 669 O ILE A 47 -4.277 3.936 5.722 1.00 0.00 O ATOM 670 CB ILE A 47 -1.849 1.853 5.603 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.346 0.552 4.974 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.774 1.558 6.775 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.410 -0.229 5.869 1.00 0.00 C ATOM 0 H ILE A 47 -0.774 2.617 3.480 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.387 2.128 4.116 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.990 2.411 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.201 -0.075 4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.834 0.784 4.040 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.247 0.951 7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.088 2.495 7.235 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.651 1.017 6.419 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.093 -1.139 5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.464 0.380 6.101 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.925 -0.492 6.793 1.00 0.00 H new ATOM 685 N THR A 48 -2.365 5.025 5.248 1.00 0.00 N ATOM 686 CA THR A 48 -2.794 6.273 5.865 1.00 0.00 C ATOM 687 C THR A 48 -3.941 6.906 5.084 1.00 0.00 C ATOM 688 O THR A 48 -4.883 7.437 5.671 1.00 0.00 O ATOM 689 CB THR A 48 -1.634 7.282 5.958 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.050 8.441 6.688 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.161 7.692 4.572 1.00 0.00 C ATOM 0 H THR A 48 -1.429 5.055 4.843 1.00 0.00 H new ATOM 0 HA THR A 48 -3.134 6.028 6.871 1.00 0.00 H new ATOM 0 HB THR A 48 -0.806 6.803 6.480 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.306 9.077 6.744 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.342 8.405 4.663 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.817 6.811 4.030 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.985 8.154 4.028 1.00 0.00 H new ATOM 862 N CYS A 60 -9.077 -3.697 0.928 1.00 0.00 N ATOM 863 CA CYS A 60 -7.898 -4.236 0.262 1.00 0.00 C ATOM 864 C CYS A 60 -8.238 -4.707 -1.149 1.00 0.00 C ATOM 865 O CYS A 60 -9.206 -5.435 -1.371 1.00 0.00 O ATOM 866 CB CYS A 60 -7.314 -5.395 1.072 1.00 0.00 C ATOM 867 SG CYS A 60 -5.881 -6.202 0.289 1.00 0.00 S ATOM 0 HA CYS A 60 -7.156 -3.441 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.018 -5.025 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.093 -6.140 1.234 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.793 -5.571 0.620 1.00 0.00 H new ATOM 872 N PRO A 61 -7.423 -4.283 -2.127 1.00 0.00 N ATOM 873 CA PRO A 61 -7.616 -4.650 -3.533 1.00 0.00 C ATOM 874 C PRO A 61 -7.322 -6.124 -3.793 1.00 0.00 C ATOM 875 O PRO A 61 -8.018 -6.778 -4.571 1.00 0.00 O ATOM 876 CB PRO A 61 -6.608 -3.766 -4.271 1.00 0.00 C ATOM 877 CG PRO A 61 -5.550 -3.474 -3.264 1.00 0.00 C ATOM 878 CD PRO A 61 -6.250 -3.414 -1.934 1.00 0.00 C ATOM 0 HA PRO A 61 -8.647 -4.505 -3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.196 -4.277 -5.141 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.075 -2.849 -4.631 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.784 -4.249 -3.267 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.050 -2.531 -3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.612 -3.774 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.542 -2.395 -1.679 1.00 0.00 H new ATOM 886 N LEU A 62 -6.289 -6.641 -3.137 1.00 0.00 N ATOM 887 CA LEU A 62 -5.904 -8.039 -3.298 1.00 0.00 C ATOM 888 C LEU A 62 -6.993 -8.968 -2.771 1.00 0.00 C ATOM 889 O LEU A 62 -7.334 -9.966 -3.406 1.00 0.00 O ATOM 890 CB LEU A 62 -4.588 -8.312 -2.568 1.00 0.00 C ATOM 891 CG LEU A 62 -3.444 -7.340 -2.859 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.247 -7.642 -1.971 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.051 -7.403 -4.327 1.00 0.00 C ATOM 0 H LEU A 62 -5.703 -6.114 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.770 -8.234 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.782 -8.302 -1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.256 -9.319 -2.823 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.787 -6.329 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.443 -6.940 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.536 -7.544 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.902 -8.659 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.236 -6.705 -4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.727 -8.414 -4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.908 -7.135 -4.945 1.00 0.00 H new ATOM 905 N CYS A 63 -7.538 -8.632 -1.606 1.00 0.00 N ATOM 906 CA CYS A 63 -8.590 -9.434 -0.994 1.00 0.00 C ATOM 907 C CYS A 63 -9.880 -9.350 -1.805 1.00 0.00 C ATOM 908 O CYS A 63 -10.202 -8.307 -2.373 1.00 0.00 O ATOM 909 CB CYS A 63 -8.846 -8.967 0.441 1.00 0.00 C ATOM 910 SG CYS A 63 -7.529 -9.418 1.616 1.00 0.00 S ATOM 0 H CYS A 63 -7.268 -7.809 -1.067 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.258 -10.472 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.965 -7.883 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.788 -9.392 0.787 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.569 -8.544 1.549 1.00 0.00 H new