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 159:sc= -4.52! USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.0548 X(o=-3.5,f=-4) USER MOD Set 1.3: A 60 CYS SG : rot 71:sc= 1.9 USER MOD Set 1.4: A 63 CYS SG : rot 109:sc= -0.834 USER MOD Set 2.1: A 23 CYS SG : rot 159:sc= 0.822 USER MOD Set 2.2: A 26 CYS SG : rot -53:sc= -0.882 USER MOD Set 2.3: A 43 CYS SG : rot -141:sc= -2 USER MOD Set 2.4: A 46 CYS SG : rot 107:sc= -0.594 USER MOD Set 3.1: A 35 THR OG1 : rot -57:sc= 0.132 USER MOD Set 3.2: A 41 ASN : amide:sc= -1.45 K(o=-1.3,f=-6!) USER MOD Single : A 31 GLN : amide:sc= -0.0672 X(o=-0.067,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0057) 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 8.197 -7.780 -0.794 1.00 0.00 N ATOM 267 CA VAL A 21 6.861 -7.230 -0.595 1.00 0.00 C ATOM 268 C VAL A 21 6.747 -5.832 -1.192 1.00 0.00 C ATOM 269 O VAL A 21 7.460 -4.914 -0.787 1.00 0.00 O ATOM 270 CB VAL A 21 6.496 -7.170 0.900 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.116 -6.559 1.089 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.563 -8.557 1.521 1.00 0.00 C ATOM 0 HA VAL A 21 6.165 -7.897 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 21 7.221 -6.534 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.876 -6.525 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.107 -5.548 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.375 -7.166 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.302 -8.496 2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.862 -9.218 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.573 -8.953 1.419 1.00 0.00 H new ATOM 282 N ILE A 22 5.846 -5.678 -2.156 1.00 0.00 N ATOM 283 CA ILE A 22 5.638 -4.391 -2.807 1.00 0.00 C ATOM 284 C ILE A 22 4.180 -3.953 -2.707 1.00 0.00 C ATOM 285 O ILE A 22 3.274 -4.785 -2.647 1.00 0.00 O ATOM 286 CB ILE A 22 6.047 -4.438 -4.291 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.518 -4.836 -4.425 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.794 -3.092 -4.954 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.906 -5.255 -5.826 1.00 0.00 C ATOM 0 H ILE A 22 5.249 -6.428 -2.503 1.00 0.00 H new ATOM 0 HA ILE A 22 6.268 -3.669 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 22 5.440 -5.189 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.142 -3.996 -4.120 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.728 -5.656 -3.738 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.088 -3.142 -6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.734 -2.846 -4.886 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.378 -2.322 -4.449 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.962 -5.523 -5.846 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.307 -6.115 -6.128 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.728 -4.429 -6.515 1.00 0.00 H new ATOM 301 N CYS A 23 3.962 -2.643 -2.691 1.00 0.00 N ATOM 302 CA CYS A 23 2.614 -2.093 -2.600 1.00 0.00 C ATOM 303 C CYS A 23 1.888 -2.208 -3.937 1.00 0.00 C ATOM 304 O CYS A 23 2.267 -1.592 -4.933 1.00 0.00 O ATOM 305 CB CYS A 23 2.667 -0.628 -2.161 1.00 0.00 C ATOM 306 SG CYS A 23 1.213 -0.085 -1.208 1.00 0.00 S ATOM 0 H CYS A 23 4.701 -1.942 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 23 2.063 -2.669 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.562 -0.472 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.765 0.002 -3.045 1.00 0.00 H new ATOM 0 HG CYS A 23 1.516 0.977 -0.522 1.00 0.00 H new ATOM 311 N PRO A 24 0.818 -3.016 -3.961 1.00 0.00 N ATOM 312 CA PRO A 24 0.015 -3.231 -5.169 1.00 0.00 C ATOM 313 C PRO A 24 -0.787 -1.995 -5.559 1.00 0.00 C ATOM 314 O PRO A 24 -1.419 -1.962 -6.616 1.00 0.00 O ATOM 315 CB PRO A 24 -0.923 -4.375 -4.773 1.00 0.00 C ATOM 316 CG PRO A 24 -1.026 -4.283 -3.289 1.00 0.00 C ATOM 317 CD PRO A 24 0.309 -3.782 -2.811 1.00 0.00 C ATOM 0 HA PRO A 24 0.636 -3.452 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.900 -4.268 -5.245 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.523 -5.340 -5.083 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.826 -3.603 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.257 -5.255 -2.853 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.209 -3.156 -1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.976 -4.603 -2.548 1.00 0.00 H new ATOM 325 N ILE A 25 -0.758 -0.981 -4.701 1.00 0.00 N ATOM 326 CA ILE A 25 -1.482 0.258 -4.958 1.00 0.00 C ATOM 327 C ILE A 25 -0.612 1.256 -5.714 1.00 0.00 C ATOM 328 O ILE A 25 -0.897 1.602 -6.861 1.00 0.00 O ATOM 329 CB ILE A 25 -1.969 0.907 -3.649 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.883 -0.055 -2.887 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.692 2.213 -3.943 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.146 0.365 -1.458 1.00 0.00 C ATOM 0 H ILE A 25 -0.241 -0.993 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.347 -0.002 -5.569 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.103 1.127 -3.025 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.834 -0.135 -3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.434 -1.048 -2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.030 2.660 -3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.012 2.899 -4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.552 2.017 -4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.801 -0.363 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.203 0.417 -0.915 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.624 1.344 -1.449 1.00 0.00 H new ATOM 344 N CYS A 26 0.453 1.715 -5.064 1.00 0.00 N ATOM 345 CA CYS A 26 1.367 2.673 -5.675 1.00 0.00 C ATOM 346 C CYS A 26 2.434 1.958 -6.499 1.00 0.00 C ATOM 347 O CYS A 26 3.202 2.592 -7.224 1.00 0.00 O ATOM 348 CB CYS A 26 2.031 3.534 -4.597 1.00 0.00 C ATOM 349 SG CYS A 26 2.712 2.582 -3.201 1.00 0.00 S ATOM 0 H CYS A 26 0.704 1.439 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 26 0.790 3.315 -6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.833 4.114 -5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.300 4.247 -4.215 1.00 0.00 H new ATOM 0 HG CYS A 26 1.792 1.801 -2.719 1.00 0.00 H new ATOM 354 N LEU A 27 2.475 0.635 -6.383 1.00 0.00 N ATOM 355 CA LEU A 27 3.447 -0.167 -7.117 1.00 0.00 C ATOM 356 C LEU A 27 4.872 0.241 -6.758 1.00 0.00 C ATOM 357 O LEU A 27 5.710 0.445 -7.637 1.00 0.00 O ATOM 358 CB LEU A 27 3.226 -0.019 -8.623 1.00 0.00 C ATOM 359 CG LEU A 27 1.829 -0.373 -9.135 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.673 0.040 -10.590 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.561 -1.862 -8.969 1.00 0.00 C ATOM 0 H LEU A 27 1.847 0.095 -5.788 1.00 0.00 H new ATOM 0 HA LEU A 27 3.306 -1.211 -6.836 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.443 1.012 -8.902 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.951 -0.648 -9.140 1.00 0.00 H new ATOM 0 HG LEU A 27 1.096 0.175 -8.543 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.673 -0.220 -10.937 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.820 1.116 -10.681 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.414 -0.480 -11.197 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.562 -2.095 -9.339 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.299 -2.430 -9.535 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.629 -2.129 -7.914 1.00 0.00 H new ATOM 373 N ASP A 28 5.141 0.355 -5.462 1.00 0.00 N ATOM 374 CA ASP A 28 6.466 0.736 -4.987 1.00 0.00 C ATOM 375 C ASP A 28 6.814 -0.005 -3.699 1.00 0.00 C ATOM 376 O ASP A 28 5.932 -0.510 -3.004 1.00 0.00 O ATOM 377 CB ASP A 28 6.534 2.246 -4.755 1.00 0.00 C ATOM 378 CG ASP A 28 6.719 3.021 -6.045 1.00 0.00 C ATOM 379 OD1 ASP A 28 7.260 2.444 -7.011 1.00 0.00 O ATOM 380 OD2 ASP A 28 6.325 4.206 -6.088 1.00 0.00 O ATOM 0 H ASP A 28 4.459 0.189 -4.722 1.00 0.00 H new ATOM 0 HA ASP A 28 7.192 0.461 -5.752 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.619 2.577 -4.263 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.358 2.470 -4.078 1.00 0.00 H new ATOM 385 N ILE A 29 8.104 -0.066 -3.389 1.00 0.00 N ATOM 386 CA ILE A 29 8.568 -0.745 -2.185 1.00 0.00 C ATOM 387 C ILE A 29 8.108 -0.013 -0.929 1.00 0.00 C ATOM 388 O ILE A 29 8.328 1.190 -0.782 1.00 0.00 O ATOM 389 CB ILE A 29 10.104 -0.864 -2.162 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.595 -1.639 -3.386 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.564 -1.541 -0.880 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.998 -1.266 -3.814 1.00 0.00 C ATOM 0 H ILE A 29 8.846 0.346 -3.954 1.00 0.00 H new ATOM 0 HA ILE A 29 8.134 -1.745 -2.200 1.00 0.00 H new ATOM 0 HB ILE A 29 10.532 0.138 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.562 -2.706 -3.168 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.911 -1.462 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.651 -1.618 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.241 -0.952 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.130 -2.539 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.281 -1.854 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.032 -0.206 -4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.693 -1.469 -2.999 1.00 0.00 H new ATOM 404 N LEU A 30 7.468 -0.747 -0.025 1.00 0.00 N ATOM 405 CA LEU A 30 6.978 -0.169 1.222 1.00 0.00 C ATOM 406 C LEU A 30 8.032 -0.267 2.320 1.00 0.00 C ATOM 407 O LEU A 30 8.227 -1.328 2.911 1.00 0.00 O ATOM 408 CB LEU A 30 5.696 -0.876 1.665 1.00 0.00 C ATOM 409 CG LEU A 30 5.647 -2.386 1.432 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.734 -3.054 2.449 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.185 -2.693 0.015 1.00 0.00 C ATOM 0 H LEU A 30 7.276 -1.743 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 30 6.762 0.885 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.550 -0.688 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.855 -0.421 1.143 1.00 0.00 H new ATOM 0 HG LEU A 30 6.653 -2.786 1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.712 -4.129 2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.109 -2.864 3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.726 -2.649 2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.156 -3.773 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.189 -2.279 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.879 -2.248 -0.698 1.00 0.00 H new ATOM 423 N GLN A 31 8.705 0.847 2.587 1.00 0.00 N ATOM 424 CA GLN A 31 9.738 0.886 3.616 1.00 0.00 C ATOM 425 C GLN A 31 9.316 0.083 4.842 1.00 0.00 C ATOM 426 O GLN A 31 10.014 -0.840 5.264 1.00 0.00 O ATOM 427 CB GLN A 31 10.035 2.332 4.016 1.00 0.00 C ATOM 428 CG GLN A 31 10.524 3.195 2.864 1.00 0.00 C ATOM 429 CD GLN A 31 11.384 4.354 3.327 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.044 5.518 3.115 1.00 0.00 O ATOM 431 NE2 GLN A 31 12.507 4.041 3.962 1.00 0.00 N ATOM 0 H GLN A 31 8.554 1.734 2.106 1.00 0.00 H new ATOM 0 HA GLN A 31 10.642 0.438 3.204 1.00 0.00 H new ATOM 0 HB2 GLN A 31 9.132 2.777 4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.787 2.335 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.095 2.578 2.170 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.665 3.581 2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.750 3.062 4.116 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.127 4.779 4.296 1.00 0.00 H new ATOM 440 N LYS A 32 8.170 0.439 5.410 1.00 0.00 N ATOM 441 CA LYS A 32 7.653 -0.248 6.588 1.00 0.00 C ATOM 442 C LYS A 32 6.405 -1.055 6.243 1.00 0.00 C ATOM 443 O LYS A 32 5.306 -0.516 6.109 1.00 0.00 O ATOM 444 CB LYS A 32 7.332 0.760 7.693 1.00 0.00 C ATOM 445 CG LYS A 32 8.555 1.485 8.229 1.00 0.00 C ATOM 446 CD LYS A 32 8.832 2.761 7.453 1.00 0.00 C ATOM 447 CE LYS A 32 9.647 3.748 8.275 1.00 0.00 C ATOM 448 NZ LYS A 32 10.997 3.212 8.606 1.00 0.00 N ATOM 0 H LYS A 32 7.580 1.200 5.074 1.00 0.00 H new ATOM 0 HA LYS A 32 8.422 -0.934 6.944 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.624 1.494 7.309 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.839 0.241 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.405 1.724 9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.423 0.828 8.172 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.368 2.521 6.535 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.889 3.222 7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.752 4.681 7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.113 3.982 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.540 3.933 9.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.898 2.363 9.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.497 2.965 7.728 1.00 0.00 H new ATOM 462 N PRO A 33 6.575 -2.377 6.097 1.00 0.00 N ATOM 463 CA PRO A 33 5.473 -3.285 5.768 1.00 0.00 C ATOM 464 C PRO A 33 4.486 -3.441 6.920 1.00 0.00 C ATOM 465 O PRO A 33 4.743 -4.172 7.877 1.00 0.00 O ATOM 466 CB PRO A 33 6.179 -4.614 5.487 1.00 0.00 C ATOM 467 CG PRO A 33 7.453 -4.536 6.256 1.00 0.00 C ATOM 468 CD PRO A 33 7.857 -3.087 6.242 1.00 0.00 C ATOM 0 HA PRO A 33 4.879 -2.917 4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.573 -5.460 5.810 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.367 -4.745 4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.315 -4.893 7.277 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.222 -5.160 5.801 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.371 -2.804 7.161 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.534 -2.867 5.417 1.00 0.00 H new ATOM 476 N VAL A 34 3.356 -2.748 6.823 1.00 0.00 N ATOM 477 CA VAL A 34 2.329 -2.811 7.857 1.00 0.00 C ATOM 478 C VAL A 34 1.379 -3.978 7.618 1.00 0.00 C ATOM 479 O VAL A 34 0.535 -3.934 6.722 1.00 0.00 O ATOM 480 CB VAL A 34 1.515 -1.505 7.919 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.572 -1.519 9.113 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.443 -0.301 7.977 1.00 0.00 C ATOM 0 H VAL A 34 3.128 -2.136 6.039 1.00 0.00 H new ATOM 0 HA VAL A 34 2.844 -2.955 8.807 1.00 0.00 H new ATOM 0 HB VAL A 34 0.914 -1.429 7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.005 -0.588 9.140 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.116 -2.360 9.024 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.150 -1.619 10.032 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.851 0.613 8.020 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.072 -0.369 8.865 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.072 -0.284 7.087 1.00 0.00 H new ATOM 492 N THR A 35 1.521 -5.025 8.425 1.00 0.00 N ATOM 493 CA THR A 35 0.676 -6.206 8.302 1.00 0.00 C ATOM 494 C THR A 35 -0.724 -5.939 8.844 1.00 0.00 C ATOM 495 O THR A 35 -0.910 -5.759 10.048 1.00 0.00 O ATOM 496 CB THR A 35 1.281 -7.411 9.046 1.00 0.00 C ATOM 497 OG1 THR A 35 2.681 -7.511 8.759 1.00 0.00 O ATOM 498 CG2 THR A 35 0.583 -8.701 8.646 1.00 0.00 C ATOM 0 H THR A 35 2.214 -5.079 9.171 1.00 0.00 H new ATOM 0 HA THR A 35 0.613 -6.440 7.239 1.00 0.00 H new ATOM 0 HB THR A 35 1.139 -7.257 10.116 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.812 -7.591 7.791 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.028 -9.538 9.185 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.477 -8.633 8.893 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.696 -8.859 7.573 1.00 0.00 H new ATOM 506 N ILE A 36 -1.706 -5.916 7.949 1.00 0.00 N ATOM 507 CA ILE A 36 -3.089 -5.674 8.339 1.00 0.00 C ATOM 508 C ILE A 36 -3.785 -6.972 8.733 1.00 0.00 C ATOM 509 O ILE A 36 -3.329 -8.062 8.387 1.00 0.00 O ATOM 510 CB ILE A 36 -3.884 -5.002 7.204 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.297 -5.386 5.844 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.885 -3.491 7.379 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.136 -4.927 4.672 1.00 0.00 C ATOM 0 H ILE A 36 -1.569 -6.062 6.949 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.062 -5.004 9.199 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.915 -5.353 7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.298 -4.959 5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.185 -6.469 5.798 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.451 -3.031 6.569 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.345 -3.236 8.334 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.860 -3.122 7.360 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.659 -5.234 3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.128 -5.375 4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.227 -3.841 4.693 1.00 0.00 H new ATOM 525 N ASP A 37 -4.891 -6.847 9.457 1.00 0.00 N ATOM 526 CA ASP A 37 -5.653 -8.010 9.897 1.00 0.00 C ATOM 527 C ASP A 37 -6.029 -8.893 8.711 1.00 0.00 C ATOM 528 O ASP A 37 -6.371 -10.064 8.879 1.00 0.00 O ATOM 529 CB ASP A 37 -6.915 -7.570 10.640 1.00 0.00 C ATOM 530 CG ASP A 37 -7.868 -8.720 10.895 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.407 -9.779 11.371 1.00 0.00 O ATOM 532 OD2 ASP A 37 -9.076 -8.562 10.620 1.00 0.00 O ATOM 0 H ASP A 37 -5.280 -5.952 9.752 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.025 -8.589 10.575 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.634 -7.117 11.591 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.425 -6.801 10.060 1.00 0.00 H new ATOM 537 N CYS A 38 -5.964 -8.324 7.512 1.00 0.00 N ATOM 538 CA CYS A 38 -6.298 -9.058 6.297 1.00 0.00 C ATOM 539 C CYS A 38 -5.231 -10.102 5.981 1.00 0.00 C ATOM 540 O CYS A 38 -5.504 -11.103 5.320 1.00 0.00 O ATOM 541 CB CYS A 38 -6.449 -8.094 5.119 1.00 0.00 C ATOM 542 SG CYS A 38 -4.901 -7.784 4.209 1.00 0.00 S ATOM 0 H CYS A 38 -5.683 -7.356 7.356 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.245 -9.571 6.461 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.190 -8.495 4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.838 -7.145 5.488 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.179 -7.357 3.013 1.00 0.00 H new ATOM 547 N GLY A 39 -4.014 -9.861 6.460 1.00 0.00 N ATOM 548 CA GLY A 39 -2.925 -10.789 6.219 1.00 0.00 C ATOM 549 C GLY A 39 -1.794 -10.161 5.429 1.00 0.00 C ATOM 550 O GLY A 39 -0.628 -10.259 5.814 1.00 0.00 O ATOM 0 H GLY A 39 -3.763 -9.040 7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.541 -11.150 7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.304 -11.657 5.679 1.00 0.00 H new ATOM 554 N HIS A 40 -2.136 -9.516 4.318 1.00 0.00 N ATOM 555 CA HIS A 40 -1.140 -8.871 3.470 1.00 0.00 C ATOM 556 C HIS A 40 -0.623 -7.590 4.118 1.00 0.00 C ATOM 557 O HIS A 40 -1.093 -7.187 5.181 1.00 0.00 O ATOM 558 CB HIS A 40 -1.734 -8.558 2.097 1.00 0.00 C ATOM 559 CG HIS A 40 -2.520 -9.690 1.512 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.886 -9.644 1.331 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.124 -10.905 1.064 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.297 -10.781 0.799 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.246 -11.564 0.626 1.00 0.00 N ATOM 0 H HIS A 40 -3.096 -9.426 3.984 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.303 -9.559 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.379 -7.683 2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.927 -8.295 1.413 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.486 -8.855 1.571 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.113 -11.285 1.053 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.318 -11.029 0.548 1.00 0.00 H new ATOM 571 N ASN A 41 0.348 -6.955 3.470 1.00 0.00 N ATOM 572 CA ASN A 41 0.931 -5.721 3.984 1.00 0.00 C ATOM 573 C ASN A 41 0.776 -4.586 2.976 1.00 0.00 C ATOM 574 O ASN A 41 0.397 -4.809 1.826 1.00 0.00 O ATOM 575 CB ASN A 41 2.411 -5.928 4.312 1.00 0.00 C ATOM 576 CG ASN A 41 2.660 -7.218 5.070 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.809 -7.676 5.833 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.830 -7.809 4.862 1.00 0.00 N ATOM 0 H ASN A 41 0.748 -7.275 2.588 1.00 0.00 H new ATOM 0 HA ASN A 41 0.399 -5.450 4.896 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.988 -5.936 3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.770 -5.086 4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.054 -8.680 5.344 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.505 -7.393 4.220 1.00 0.00 H new ATOM 585 N PHE A 42 1.071 -3.367 3.416 1.00 0.00 N ATOM 586 CA PHE A 42 0.965 -2.196 2.553 1.00 0.00 C ATOM 587 C PHE A 42 1.860 -1.067 3.056 1.00 0.00 C ATOM 588 O PHE A 42 2.381 -1.121 4.170 1.00 0.00 O ATOM 589 CB PHE A 42 -0.487 -1.718 2.483 1.00 0.00 C ATOM 590 CG PHE A 42 -1.376 -2.617 1.672 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.898 -3.777 2.223 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.690 -2.303 0.360 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.715 -4.606 1.478 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.507 -3.128 -0.389 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.021 -4.281 0.171 1.00 0.00 C ATOM 0 H PHE A 42 1.385 -3.164 4.365 1.00 0.00 H new ATOM 0 HA PHE A 42 1.296 -2.480 1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.886 -1.643 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.511 -0.715 2.056 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.664 -4.036 3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.291 -1.402 -0.083 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.114 -5.508 1.918 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.743 -2.871 -1.411 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.661 -4.927 -0.412 1.00 0.00 H new ATOM 605 N CYS A 43 2.035 -0.045 2.225 1.00 0.00 N ATOM 606 CA CYS A 43 2.867 1.098 2.582 1.00 0.00 C ATOM 607 C CYS A 43 2.062 2.136 3.359 1.00 0.00 C ATOM 608 O CYS A 43 0.928 2.455 2.999 1.00 0.00 O ATOM 609 CB CYS A 43 3.463 1.734 1.325 1.00 0.00 C ATOM 610 SG CYS A 43 2.441 3.061 0.608 1.00 0.00 S ATOM 0 H CYS A 43 1.611 0.015 1.299 1.00 0.00 H new ATOM 0 HA CYS A 43 3.676 0.741 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.447 2.137 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.612 0.958 0.574 1.00 0.00 H new ATOM 0 HG CYS A 43 2.472 2.980 -0.689 1.00 0.00 H new ATOM 615 N LEU A 44 2.656 2.660 4.425 1.00 0.00 N ATOM 616 CA LEU A 44 1.995 3.662 5.253 1.00 0.00 C ATOM 617 C LEU A 44 1.396 4.770 4.393 1.00 0.00 C ATOM 618 O LEU A 44 0.262 5.196 4.612 1.00 0.00 O ATOM 619 CB LEU A 44 2.986 4.259 6.255 1.00 0.00 C ATOM 620 CG LEU A 44 3.055 3.573 7.620 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.657 3.293 8.148 1.00 0.00 C ATOM 622 CD2 LEU A 44 3.861 2.286 7.530 1.00 0.00 C ATOM 0 H LEU A 44 3.594 2.408 4.736 1.00 0.00 H new ATOM 0 HA LEU A 44 1.187 3.172 5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.980 4.237 5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.729 5.307 6.410 1.00 0.00 H new ATOM 0 HG LEU A 44 3.557 4.244 8.317 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.726 2.805 9.120 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.112 4.232 8.251 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.129 2.642 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.899 1.811 8.511 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.388 1.610 6.818 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.874 2.513 7.197 1.00 0.00 H new ATOM 634 N LYS A 45 2.164 5.232 3.412 1.00 0.00 N ATOM 635 CA LYS A 45 1.709 6.287 2.515 1.00 0.00 C ATOM 636 C LYS A 45 0.357 5.936 1.903 1.00 0.00 C ATOM 637 O LYS A 45 -0.420 6.819 1.539 1.00 0.00 O ATOM 638 CB LYS A 45 2.737 6.521 1.406 1.00 0.00 C ATOM 639 CG LYS A 45 2.165 7.219 0.184 1.00 0.00 C ATOM 640 CD LYS A 45 3.244 7.953 -0.595 1.00 0.00 C ATOM 641 CE LYS A 45 4.010 7.010 -1.510 1.00 0.00 C ATOM 642 NZ LYS A 45 5.265 7.629 -2.020 1.00 0.00 N ATOM 0 H LYS A 45 3.106 4.892 3.218 1.00 0.00 H new ATOM 0 HA LYS A 45 1.598 7.201 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.558 7.117 1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.157 5.562 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.683 6.486 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.395 7.925 0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.790 8.747 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.936 8.429 0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.250 6.095 -0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.377 6.726 -2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.758 6.955 -2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.034 8.489 -2.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.880 7.877 -1.219 1.00 0.00 H new ATOM 656 N CYS A 46 0.080 4.641 1.794 1.00 0.00 N ATOM 657 CA CYS A 46 -1.179 4.172 1.228 1.00 0.00 C ATOM 658 C CYS A 46 -2.203 3.903 2.327 1.00 0.00 C ATOM 659 O CYS A 46 -3.380 4.240 2.188 1.00 0.00 O ATOM 660 CB CYS A 46 -0.951 2.901 0.407 1.00 0.00 C ATOM 661 SG CYS A 46 -0.612 3.207 -1.357 1.00 0.00 S ATOM 0 H CYS A 46 0.711 3.897 2.091 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.569 4.954 0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.115 2.349 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.831 2.264 0.492 1.00 0.00 H new ATOM 0 HG CYS A 46 0.645 2.982 -1.603 1.00 0.00 H new ATOM 666 N ILE A 47 -1.747 3.296 3.417 1.00 0.00 N ATOM 667 CA ILE A 47 -2.623 2.984 4.540 1.00 0.00 C ATOM 668 C ILE A 47 -3.102 4.255 5.233 1.00 0.00 C ATOM 669 O ILE A 47 -4.138 4.261 5.899 1.00 0.00 O ATOM 670 CB ILE A 47 -1.918 2.084 5.571 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.470 0.776 4.917 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.839 1.806 6.750 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.394 0.049 5.694 1.00 0.00 C ATOM 0 H ILE A 47 -0.776 3.010 3.547 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.481 2.450 4.132 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.034 2.604 5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.333 0.120 4.807 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.101 0.989 3.914 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.326 1.168 7.470 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.112 2.747 7.228 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.740 1.303 6.398 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.125 -0.869 5.172 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.485 0.687 5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.766 -0.195 6.689 1.00 0.00 H new ATOM 685 N THR A 48 -2.341 5.334 5.072 1.00 0.00 N ATOM 686 CA THR A 48 -2.687 6.611 5.682 1.00 0.00 C ATOM 687 C THR A 48 -3.809 7.301 4.914 1.00 0.00 C ATOM 688 O THR A 48 -4.691 7.919 5.510 1.00 0.00 O ATOM 689 CB THR A 48 -1.469 7.552 5.743 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.794 8.726 6.497 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.021 7.949 4.345 1.00 0.00 C ATOM 0 H THR A 48 -1.481 5.348 4.524 1.00 0.00 H new ATOM 0 HA THR A 48 -3.023 6.396 6.696 1.00 0.00 H new ATOM 0 HB THR A 48 -0.652 7.021 6.232 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.014 9.318 6.532 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.160 8.614 4.414 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.746 7.056 3.784 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.835 8.463 3.834 1.00 0.00 H new ATOM 862 N CYS A 60 -8.671 -3.783 0.881 1.00 0.00 N ATOM 863 CA CYS A 60 -7.519 -4.471 0.311 1.00 0.00 C ATOM 864 C CYS A 60 -7.844 -5.018 -1.076 1.00 0.00 C ATOM 865 O CYS A 60 -8.777 -5.800 -1.260 1.00 0.00 O ATOM 866 CB CYS A 60 -7.074 -5.611 1.229 1.00 0.00 C ATOM 867 SG CYS A 60 -5.598 -6.504 0.644 1.00 0.00 S ATOM 0 HA CYS A 60 -6.707 -3.750 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.871 -5.207 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.896 -6.319 1.335 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.552 -5.741 0.766 1.00 0.00 H new ATOM 872 N PRO A 61 -7.056 -4.598 -2.077 1.00 0.00 N ATOM 873 CA PRO A 61 -7.239 -5.033 -3.464 1.00 0.00 C ATOM 874 C PRO A 61 -6.876 -6.500 -3.665 1.00 0.00 C ATOM 875 O PRO A 61 -7.475 -7.192 -4.490 1.00 0.00 O ATOM 876 CB PRO A 61 -6.280 -4.133 -4.248 1.00 0.00 C ATOM 877 CG PRO A 61 -5.231 -3.748 -3.262 1.00 0.00 C ATOM 878 CD PRO A 61 -5.925 -3.666 -1.930 1.00 0.00 C ATOM 0 HA PRO A 61 -8.278 -4.952 -3.782 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.849 -4.660 -5.099 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.793 -3.256 -4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.428 -4.485 -3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.779 -2.792 -3.526 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.265 -3.961 -1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.264 -2.653 -1.715 1.00 0.00 H new ATOM 886 N LEU A 62 -5.893 -6.971 -2.905 1.00 0.00 N ATOM 887 CA LEU A 62 -5.451 -8.358 -2.999 1.00 0.00 C ATOM 888 C LEU A 62 -6.511 -9.306 -2.448 1.00 0.00 C ATOM 889 O LEU A 62 -6.797 -10.347 -3.041 1.00 0.00 O ATOM 890 CB LEU A 62 -4.137 -8.547 -2.238 1.00 0.00 C ATOM 891 CG LEU A 62 -3.019 -7.560 -2.575 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.830 -7.764 -1.647 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.595 -7.709 -4.028 1.00 0.00 C ATOM 0 H LEU A 62 -5.387 -6.413 -2.217 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.292 -8.593 -4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.345 -8.478 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.773 -9.557 -2.427 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.398 -6.548 -2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.044 -7.053 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.143 -7.606 -0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.451 -8.780 -1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.799 -6.998 -4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.234 -8.723 -4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.448 -7.512 -4.678 1.00 0.00 H new ATOM 905 N CYS A 63 -7.094 -8.938 -1.312 1.00 0.00 N ATOM 906 CA CYS A 63 -8.125 -9.754 -0.682 1.00 0.00 C ATOM 907 C CYS A 63 -9.370 -9.832 -1.561 1.00 0.00 C ATOM 908 O CYS A 63 -9.746 -8.857 -2.211 1.00 0.00 O ATOM 909 CB CYS A 63 -8.490 -9.182 0.689 1.00 0.00 C ATOM 910 SG CYS A 63 -7.320 -9.622 2.014 1.00 0.00 S ATOM 0 H CYS A 63 -6.870 -8.080 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.729 -10.761 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.546 -8.096 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.484 -9.534 0.965 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.642 -8.569 2.362 1.00 0.00 H new