USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 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 95:sc= -1.27 USER MOD Set 1.2: A 40 HIS : no HD1:sc= 0.188 X(o=-0.15,f=-0.43) USER MOD Set 1.3: A 60 CYS SG : rot 61:sc= 1.64 USER MOD Set 1.4: A 63 CYS SG : rot 85:sc= -0.711 USER MOD Set 2.1: A 23 CYS SG : rot 162:sc= 0.327 USER MOD Set 2.2: A 26 CYS SG : rot 160:sc= -0.562 USER MOD Set 2.3: A 43 CYS SG : rot -144:sc= -1.45 USER MOD Set 2.4: A 46 CYS SG : rot 111:sc= -3.08 USER MOD Set 3.1: A 35 THR OG1 : rot -61:sc= 0.0397 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.867 K(o=-0.83,f=-4.2!) USER MOD Single : A 31 GLN : amide:sc=-0.00598 K(o=-0.006,f=-0.55) 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 78:sc= 0.766 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.383 -7.404 -0.125 1.00 0.00 N ATOM 267 CA VAL A 21 7.148 -7.250 -0.885 1.00 0.00 C ATOM 268 C VAL A 21 6.986 -5.819 -1.387 1.00 0.00 C ATOM 269 O VAL A 21 7.756 -4.931 -1.019 1.00 0.00 O ATOM 270 CB VAL A 21 5.918 -7.628 -0.040 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.919 -9.118 0.269 1.00 0.00 C ATOM 272 CG2 VAL A 21 5.880 -6.810 1.242 1.00 0.00 C ATOM 0 HA VAL A 21 7.215 -7.926 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 21 5.021 -7.401 -0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.042 -9.366 0.867 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.894 -9.683 -0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.821 -9.374 0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.004 -7.090 1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.781 -7.003 1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.827 -5.750 0.996 1.00 0.00 H new ATOM 282 N ILE A 22 5.980 -5.604 -2.227 1.00 0.00 N ATOM 283 CA ILE A 22 5.716 -4.280 -2.778 1.00 0.00 C ATOM 284 C ILE A 22 4.234 -3.933 -2.688 1.00 0.00 C ATOM 285 O ILE A 22 3.377 -4.817 -2.682 1.00 0.00 O ATOM 286 CB ILE A 22 6.166 -4.182 -4.247 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.636 -4.587 -4.381 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.951 -2.771 -4.774 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.056 -4.872 -5.806 1.00 0.00 C ATOM 0 H ILE A 22 5.334 -6.329 -2.541 1.00 0.00 H new ATOM 0 HA ILE A 22 6.290 -3.570 -2.183 1.00 0.00 H new ATOM 0 HB ILE A 22 5.563 -4.868 -4.842 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.262 -3.791 -3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.817 -5.473 -3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.274 -2.718 -5.814 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.893 -2.516 -4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.532 -2.067 -4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.109 -5.153 -5.826 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.455 -5.689 -6.206 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.907 -3.980 -6.415 1.00 0.00 H new ATOM 301 N CYS A 23 3.938 -2.639 -2.620 1.00 0.00 N ATOM 302 CA CYS A 23 2.559 -2.173 -2.532 1.00 0.00 C ATOM 303 C CYS A 23 1.862 -2.277 -3.886 1.00 0.00 C ATOM 304 O CYS A 23 2.291 -1.690 -4.880 1.00 0.00 O ATOM 305 CB CYS A 23 2.518 -0.727 -2.035 1.00 0.00 C ATOM 306 SG CYS A 23 0.927 -0.240 -1.294 1.00 0.00 S ATOM 0 H CYS A 23 4.635 -1.894 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 23 2.031 -2.809 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.308 -0.585 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.737 -0.061 -2.870 1.00 0.00 H new ATOM 0 HG CYS A 23 1.094 0.826 -0.569 1.00 0.00 H new ATOM 311 N PRO A 24 0.761 -3.042 -3.927 1.00 0.00 N ATOM 312 CA PRO A 24 -0.019 -3.241 -5.152 1.00 0.00 C ATOM 313 C PRO A 24 -0.761 -1.979 -5.578 1.00 0.00 C ATOM 314 O PRO A 24 -1.436 -1.962 -6.608 1.00 0.00 O ATOM 315 CB PRO A 24 -1.012 -4.340 -4.766 1.00 0.00 C ATOM 316 CG PRO A 24 -1.149 -4.224 -3.287 1.00 0.00 C ATOM 317 CD PRO A 24 0.193 -3.771 -2.781 1.00 0.00 C ATOM 0 HA PRO A 24 0.614 -3.499 -6.001 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.971 -4.200 -5.265 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.644 -5.325 -5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.928 -3.509 -3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.430 -5.180 -2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.097 -3.130 -1.905 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.819 -4.615 -2.491 1.00 0.00 H new ATOM 325 N ILE A 25 -0.632 -0.924 -4.780 1.00 0.00 N ATOM 326 CA ILE A 25 -1.289 0.343 -5.076 1.00 0.00 C ATOM 327 C ILE A 25 -0.330 1.314 -5.756 1.00 0.00 C ATOM 328 O ILE A 25 -0.485 1.634 -6.935 1.00 0.00 O ATOM 329 CB ILE A 25 -1.847 0.999 -3.800 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.888 0.089 -3.145 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.452 2.357 -4.124 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.351 0.577 -1.790 1.00 0.00 C ATOM 0 H ILE A 25 -0.078 -0.922 -3.923 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.115 0.120 -5.751 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.027 1.146 -3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.751 0.004 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.468 -0.911 -3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.842 2.808 -3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.686 3.004 -4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.262 2.232 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.088 -0.117 -1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.498 0.636 -1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.801 1.564 -1.893 1.00 0.00 H new ATOM 344 N CYS A 26 0.664 1.778 -5.006 1.00 0.00 N ATOM 345 CA CYS A 26 1.651 2.712 -5.536 1.00 0.00 C ATOM 346 C CYS A 26 2.730 1.974 -6.323 1.00 0.00 C ATOM 347 O CYS A 26 3.366 2.544 -7.211 1.00 0.00 O ATOM 348 CB CYS A 26 2.290 3.511 -4.398 1.00 0.00 C ATOM 349 SG CYS A 26 2.699 2.515 -2.929 1.00 0.00 S ATOM 0 H CYS A 26 0.808 1.522 -4.029 1.00 0.00 H new ATOM 0 HA CYS A 26 1.140 3.399 -6.211 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.199 3.985 -4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.611 4.311 -4.104 1.00 0.00 H new ATOM 0 HG CYS A 26 3.589 3.139 -2.216 1.00 0.00 H new ATOM 354 N LEU A 27 2.932 0.704 -5.992 1.00 0.00 N ATOM 355 CA LEU A 27 3.934 -0.113 -6.667 1.00 0.00 C ATOM 356 C LEU A 27 5.339 0.417 -6.401 1.00 0.00 C ATOM 357 O LEU A 27 6.139 0.575 -7.323 1.00 0.00 O ATOM 358 CB LEU A 27 3.665 -0.144 -8.173 1.00 0.00 C ATOM 359 CG LEU A 27 2.280 -0.634 -8.597 1.00 0.00 C ATOM 360 CD1 LEU A 27 2.022 -0.305 -10.059 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.146 -2.131 -8.354 1.00 0.00 C ATOM 0 H LEU A 27 2.415 0.217 -5.260 1.00 0.00 H new ATOM 0 HA LEU A 27 3.867 -1.126 -6.271 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.810 0.861 -8.568 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.414 -0.782 -8.643 1.00 0.00 H new ATOM 0 HG LEU A 27 1.533 -0.119 -7.992 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.032 -0.661 -10.343 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.075 0.774 -10.204 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.774 -0.792 -10.680 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.154 -2.462 -8.661 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.902 -2.663 -8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.286 -2.341 -7.294 1.00 0.00 H new ATOM 373 N ASP A 28 5.633 0.689 -5.134 1.00 0.00 N ATOM 374 CA ASP A 28 6.942 1.199 -4.745 1.00 0.00 C ATOM 375 C ASP A 28 7.506 0.408 -3.569 1.00 0.00 C ATOM 376 O ASP A 28 6.779 -0.322 -2.894 1.00 0.00 O ATOM 377 CB ASP A 28 6.849 2.682 -4.382 1.00 0.00 C ATOM 378 CG ASP A 28 8.208 3.302 -4.126 1.00 0.00 C ATOM 379 OD1 ASP A 28 9.187 2.877 -4.776 1.00 0.00 O ATOM 380 OD2 ASP A 28 8.294 4.213 -3.276 1.00 0.00 O ATOM 0 H ASP A 28 4.982 0.565 -4.359 1.00 0.00 H new ATOM 0 HA ASP A 28 7.616 1.083 -5.594 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.354 3.220 -5.190 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.227 2.797 -3.494 1.00 0.00 H new ATOM 385 N ILE A 29 8.804 0.559 -3.329 1.00 0.00 N ATOM 386 CA ILE A 29 9.464 -0.140 -2.233 1.00 0.00 C ATOM 387 C ILE A 29 8.741 0.100 -0.912 1.00 0.00 C ATOM 388 O ILE A 29 8.696 1.224 -0.412 1.00 0.00 O ATOM 389 CB ILE A 29 10.933 0.299 -2.089 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.693 0.051 -3.393 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.596 -0.439 -0.935 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.995 0.815 -3.489 1.00 0.00 C ATOM 0 H ILE A 29 9.419 1.159 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 29 9.433 -1.203 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 29 10.958 1.367 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.899 -1.015 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 29 11.056 0.328 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.634 -0.118 -0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.067 -0.216 -0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.563 -1.512 -1.123 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.479 0.591 -4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.795 1.885 -3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.651 0.521 -2.669 1.00 0.00 H new ATOM 404 N LEU A 30 8.177 -0.964 -0.351 1.00 0.00 N ATOM 405 CA LEU A 30 7.457 -0.870 0.914 1.00 0.00 C ATOM 406 C LEU A 30 8.385 -0.418 2.037 1.00 0.00 C ATOM 407 O LEU A 30 9.234 -1.181 2.497 1.00 0.00 O ATOM 408 CB LEU A 30 6.830 -2.220 1.268 1.00 0.00 C ATOM 409 CG LEU A 30 5.398 -2.443 0.780 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.939 -3.857 1.102 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.458 -1.421 1.402 1.00 0.00 C ATOM 0 H LEU A 30 8.204 -1.901 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 30 6.667 -0.128 0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.460 -3.009 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.845 -2.332 2.352 1.00 0.00 H new ATOM 0 HG LEU A 30 5.379 -2.314 -0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.918 -3.998 0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.596 -4.574 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.974 -4.014 2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.443 -1.595 1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.481 -1.519 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.775 -0.417 1.121 1.00 0.00 H new ATOM 423 N GLN A 31 8.216 0.826 2.473 1.00 0.00 N ATOM 424 CA GLN A 31 9.038 1.379 3.543 1.00 0.00 C ATOM 425 C GLN A 31 8.670 0.759 4.887 1.00 0.00 C ATOM 426 O GLN A 31 9.537 0.504 5.724 1.00 0.00 O ATOM 427 CB GLN A 31 8.875 2.898 3.607 1.00 0.00 C ATOM 428 CG GLN A 31 9.276 3.607 2.323 1.00 0.00 C ATOM 429 CD GLN A 31 9.711 5.040 2.560 1.00 0.00 C ATOM 430 OE1 GLN A 31 9.337 5.658 3.558 1.00 0.00 O ATOM 431 NE2 GLN A 31 10.504 5.578 1.641 1.00 0.00 N ATOM 0 H GLN A 31 7.517 1.470 2.102 1.00 0.00 H new ATOM 0 HA GLN A 31 10.080 1.142 3.327 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.835 3.134 3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.476 3.285 4.429 1.00 0.00 H new ATOM 0 HG2 GLN A 31 10.089 3.058 1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.436 3.596 1.629 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.790 5.030 0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.828 6.540 1.746 1.00 0.00 H new ATOM 440 N LYS A 32 7.379 0.519 5.089 1.00 0.00 N ATOM 441 CA LYS A 32 6.895 -0.072 6.331 1.00 0.00 C ATOM 442 C LYS A 32 5.721 -1.009 6.067 1.00 0.00 C ATOM 443 O LYS A 32 4.586 -0.579 5.861 1.00 0.00 O ATOM 444 CB LYS A 32 6.475 1.025 7.312 1.00 0.00 C ATOM 445 CG LYS A 32 7.634 1.622 8.090 1.00 0.00 C ATOM 446 CD LYS A 32 7.150 2.396 9.305 1.00 0.00 C ATOM 447 CE LYS A 32 8.313 2.970 10.100 1.00 0.00 C ATOM 448 NZ LYS A 32 8.819 2.006 11.116 1.00 0.00 N ATOM 0 H LYS A 32 6.648 0.725 4.408 1.00 0.00 H new ATOM 0 HA LYS A 32 7.708 -0.651 6.769 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.971 1.819 6.762 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.750 0.614 8.015 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.308 0.827 8.409 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.207 2.284 7.440 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.493 3.204 8.985 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.560 1.740 9.944 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.121 3.238 9.419 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.996 3.888 10.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.611 2.434 11.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.055 1.769 11.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.145 1.140 10.641 1.00 0.00 H new ATOM 462 N PRO A 33 5.997 -2.322 6.073 1.00 0.00 N ATOM 463 CA PRO A 33 4.976 -3.347 5.837 1.00 0.00 C ATOM 464 C PRO A 33 3.983 -3.451 6.989 1.00 0.00 C ATOM 465 O PRO A 33 4.289 -4.022 8.036 1.00 0.00 O ATOM 466 CB PRO A 33 5.791 -4.637 5.715 1.00 0.00 C ATOM 467 CG PRO A 33 7.039 -4.371 6.484 1.00 0.00 C ATOM 468 CD PRO A 33 7.328 -2.906 6.311 1.00 0.00 C ATOM 0 HA PRO A 33 4.370 -3.125 4.959 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.248 -5.489 6.124 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.010 -4.870 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.909 -4.621 7.537 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.864 -4.978 6.111 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.800 -2.482 7.197 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.002 -2.725 5.473 1.00 0.00 H new ATOM 476 N VAL A 34 2.792 -2.896 6.790 1.00 0.00 N ATOM 477 CA VAL A 34 1.753 -2.928 7.812 1.00 0.00 C ATOM 478 C VAL A 34 0.770 -4.066 7.561 1.00 0.00 C ATOM 479 O VAL A 34 -0.101 -3.971 6.696 1.00 0.00 O ATOM 480 CB VAL A 34 0.977 -1.598 7.865 1.00 0.00 C ATOM 481 CG1 VAL A 34 -0.097 -1.649 8.941 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.929 -0.436 8.106 1.00 0.00 C ATOM 0 H VAL A 34 2.523 -2.419 5.930 1.00 0.00 H new ATOM 0 HA VAL A 34 2.254 -3.087 8.767 1.00 0.00 H new ATOM 0 HB VAL A 34 0.487 -1.444 6.903 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.635 -0.701 8.964 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.795 -2.457 8.721 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.368 -1.826 9.911 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.364 0.496 8.141 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.448 -0.581 9.053 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.658 -0.389 7.297 1.00 0.00 H new ATOM 492 N THR A 35 0.916 -5.145 8.325 1.00 0.00 N ATOM 493 CA THR A 35 0.043 -6.303 8.186 1.00 0.00 C ATOM 494 C THR A 35 -1.352 -6.008 8.725 1.00 0.00 C ATOM 495 O THR A 35 -1.523 -5.733 9.913 1.00 0.00 O ATOM 496 CB THR A 35 0.615 -7.530 8.921 1.00 0.00 C ATOM 497 OG1 THR A 35 2.004 -7.685 8.606 1.00 0.00 O ATOM 498 CG2 THR A 35 -0.141 -8.793 8.536 1.00 0.00 C ATOM 0 H THR A 35 1.631 -5.240 9.046 1.00 0.00 H new ATOM 0 HA THR A 35 -0.021 -6.524 7.120 1.00 0.00 H new ATOM 0 HB THR A 35 0.501 -7.370 9.993 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.107 -7.825 7.642 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.281 -9.646 9.068 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.192 -8.683 8.802 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.054 -8.956 7.462 1.00 0.00 H new ATOM 506 N ILE A 36 -2.346 -6.067 7.845 1.00 0.00 N ATOM 507 CA ILE A 36 -3.727 -5.807 8.234 1.00 0.00 C ATOM 508 C ILE A 36 -4.444 -7.099 8.612 1.00 0.00 C ATOM 509 O ILE A 36 -4.018 -8.190 8.234 1.00 0.00 O ATOM 510 CB ILE A 36 -4.508 -5.110 7.105 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.852 -5.392 5.752 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.586 -3.613 7.360 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.588 -4.775 4.583 1.00 0.00 C ATOM 0 H ILE A 36 -2.221 -6.292 6.858 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.692 -5.147 9.101 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.522 -5.508 7.086 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.830 -5.014 5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.791 -6.470 5.604 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.141 -3.135 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.094 -3.431 8.307 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.579 -3.198 7.403 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.066 -5.016 3.657 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.603 -5.171 4.542 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.626 -3.693 4.707 1.00 0.00 H new ATOM 525 N ASP A 37 -5.535 -6.967 9.357 1.00 0.00 N ATOM 526 CA ASP A 37 -6.315 -8.123 9.783 1.00 0.00 C ATOM 527 C ASP A 37 -6.695 -8.993 8.589 1.00 0.00 C ATOM 528 O ASP A 37 -7.092 -10.148 8.749 1.00 0.00 O ATOM 529 CB ASP A 37 -7.575 -7.672 10.523 1.00 0.00 C ATOM 530 CG ASP A 37 -8.412 -8.839 11.006 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.841 -9.768 11.615 1.00 0.00 O ATOM 532 OD2 ASP A 37 -9.640 -8.824 10.777 1.00 0.00 O ATOM 0 H ASP A 37 -5.900 -6.071 9.679 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.699 -8.715 10.460 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.291 -7.055 11.376 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.176 -7.046 9.863 1.00 0.00 H new ATOM 537 N CYS A 38 -6.571 -8.431 7.391 1.00 0.00 N ATOM 538 CA CYS A 38 -6.903 -9.153 6.169 1.00 0.00 C ATOM 539 C CYS A 38 -5.853 -10.218 5.865 1.00 0.00 C ATOM 540 O CYS A 38 -6.155 -11.249 5.265 1.00 0.00 O ATOM 541 CB CYS A 38 -7.015 -8.182 4.993 1.00 0.00 C ATOM 542 SG CYS A 38 -5.452 -7.914 4.098 1.00 0.00 S ATOM 0 H CYS A 38 -6.243 -7.477 7.241 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.864 -9.646 6.317 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.761 -8.560 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.379 -7.223 5.361 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.392 -8.718 3.078 1.00 0.00 H new ATOM 547 N GLY A 39 -4.618 -9.961 6.284 1.00 0.00 N ATOM 548 CA GLY A 39 -3.542 -10.906 6.048 1.00 0.00 C ATOM 549 C GLY A 39 -2.391 -10.293 5.275 1.00 0.00 C ATOM 550 O GLY A 39 -1.234 -10.396 5.684 1.00 0.00 O ATOM 0 H GLY A 39 -4.343 -9.115 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.175 -11.280 7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.930 -11.763 5.498 1.00 0.00 H new ATOM 554 N HIS A 40 -2.707 -9.654 4.153 1.00 0.00 N ATOM 555 CA HIS A 40 -1.689 -9.023 3.320 1.00 0.00 C ATOM 556 C HIS A 40 -1.146 -7.763 3.987 1.00 0.00 C ATOM 557 O HIS A 40 -1.614 -7.362 5.052 1.00 0.00 O ATOM 558 CB HIS A 40 -2.266 -8.678 1.946 1.00 0.00 C ATOM 559 CG HIS A 40 -3.117 -9.765 1.364 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.484 -9.657 1.223 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.786 -10.987 0.884 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.958 -10.765 0.683 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.948 -11.588 0.467 1.00 0.00 N ATOM 0 H HIS A 40 -3.659 -9.559 3.800 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.868 -9.729 3.195 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.860 -7.768 2.028 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.446 -8.463 1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.793 -11.410 0.838 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.995 -10.964 0.457 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -4.020 -12.519 0.057 1.00 0.00 H new ATOM 571 N ASN A 41 -0.155 -7.144 3.353 1.00 0.00 N ATOM 572 CA ASN A 41 0.453 -5.931 3.887 1.00 0.00 C ATOM 573 C ASN A 41 0.382 -4.795 2.871 1.00 0.00 C ATOM 574 O ASN A 41 0.205 -5.027 1.675 1.00 0.00 O ATOM 575 CB ASN A 41 1.910 -6.193 4.274 1.00 0.00 C ATOM 576 CG ASN A 41 2.104 -7.559 4.903 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.204 -8.088 5.555 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.284 -8.137 4.711 1.00 0.00 N ATOM 0 H ASN A 41 0.244 -7.462 2.470 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.105 -5.636 4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.539 -6.112 3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.242 -5.424 4.972 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.473 -9.056 5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.002 -7.662 4.163 1.00 0.00 H new ATOM 585 N PHE A 42 0.521 -3.565 3.356 1.00 0.00 N ATOM 586 CA PHE A 42 0.472 -2.392 2.490 1.00 0.00 C ATOM 587 C PHE A 42 1.349 -1.272 3.043 1.00 0.00 C ATOM 588 O PHE A 42 1.837 -1.349 4.171 1.00 0.00 O ATOM 589 CB PHE A 42 -0.969 -1.901 2.343 1.00 0.00 C ATOM 590 CG PHE A 42 -1.819 -2.788 1.478 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.289 -4.000 1.957 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.149 -2.409 0.187 1.00 0.00 C ATOM 593 CE1 PHE A 42 -3.071 -4.818 1.163 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.930 -3.223 -0.612 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.393 -4.428 -0.122 1.00 0.00 C ATOM 0 H PHE A 42 0.668 -3.355 4.343 1.00 0.00 H new ATOM 0 HA PHE A 42 0.853 -2.678 1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.422 -1.828 3.332 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.961 -0.896 1.922 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.042 -4.309 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.792 -1.466 -0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.430 -5.761 1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.178 -2.917 -1.618 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.006 -5.065 -0.743 1.00 0.00 H new ATOM 605 N CYS A 43 1.546 -0.232 2.239 1.00 0.00 N ATOM 606 CA CYS A 43 2.364 0.904 2.645 1.00 0.00 C ATOM 607 C CYS A 43 1.521 1.951 3.367 1.00 0.00 C ATOM 608 O CYS A 43 0.424 2.295 2.924 1.00 0.00 O ATOM 609 CB CYS A 43 3.042 1.532 1.425 1.00 0.00 C ATOM 610 SG CYS A 43 2.083 2.872 0.649 1.00 0.00 S ATOM 0 H CYS A 43 1.150 -0.153 1.302 1.00 0.00 H new ATOM 0 HA CYS A 43 3.129 0.542 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.015 1.922 1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.225 0.754 0.684 1.00 0.00 H new ATOM 0 HG CYS A 43 2.241 2.828 -0.641 1.00 0.00 H new ATOM 615 N LEU A 44 2.041 2.454 4.481 1.00 0.00 N ATOM 616 CA LEU A 44 1.337 3.463 5.266 1.00 0.00 C ATOM 617 C LEU A 44 0.814 4.582 4.371 1.00 0.00 C ATOM 618 O LEU A 44 -0.342 4.991 4.481 1.00 0.00 O ATOM 619 CB LEU A 44 2.263 4.042 6.337 1.00 0.00 C ATOM 620 CG LEU A 44 2.259 3.325 7.687 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.499 3.689 8.489 1.00 0.00 C ATOM 622 CD2 LEU A 44 0.998 3.665 8.468 1.00 0.00 C ATOM 0 H LEU A 44 2.947 2.180 4.861 1.00 0.00 H new ATOM 0 HA LEU A 44 0.487 2.983 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.282 4.038 5.949 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.989 5.084 6.501 1.00 0.00 H new ATOM 0 HG LEU A 44 2.271 2.250 7.505 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.478 3.169 9.447 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.390 3.394 7.935 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.518 4.765 8.661 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.012 3.146 9.426 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.955 4.741 8.639 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.122 3.352 7.899 1.00 0.00 H new ATOM 634 N LYS A 45 1.672 5.072 3.482 1.00 0.00 N ATOM 635 CA LYS A 45 1.296 6.141 2.565 1.00 0.00 C ATOM 636 C LYS A 45 -0.021 5.821 1.866 1.00 0.00 C ATOM 637 O LYS A 45 -0.765 6.722 1.477 1.00 0.00 O ATOM 638 CB LYS A 45 2.398 6.359 1.525 1.00 0.00 C ATOM 639 CG LYS A 45 1.916 7.061 0.267 1.00 0.00 C ATOM 640 CD LYS A 45 3.046 7.809 -0.421 1.00 0.00 C ATOM 641 CE LYS A 45 2.516 8.926 -1.307 1.00 0.00 C ATOM 642 NZ LYS A 45 3.495 9.308 -2.363 1.00 0.00 N ATOM 0 H LYS A 45 2.633 4.745 3.377 1.00 0.00 H new ATOM 0 HA LYS A 45 1.166 7.054 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.199 6.946 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.824 5.394 1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.492 6.329 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.118 7.759 0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.718 8.226 0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.632 7.113 -1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.584 8.608 -1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.285 9.797 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.097 10.072 -2.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.376 9.636 -1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.697 8.484 -2.964 1.00 0.00 H new ATOM 656 N CYS A 46 -0.305 4.532 1.711 1.00 0.00 N ATOM 657 CA CYS A 46 -1.534 4.092 1.060 1.00 0.00 C ATOM 658 C CYS A 46 -2.624 3.811 2.090 1.00 0.00 C ATOM 659 O CYS A 46 -3.738 4.326 1.986 1.00 0.00 O ATOM 660 CB CYS A 46 -1.271 2.838 0.223 1.00 0.00 C ATOM 661 SG CYS A 46 -0.825 3.181 -1.509 1.00 0.00 S ATOM 0 H CYS A 46 0.299 3.774 2.027 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.876 4.893 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.468 2.266 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.161 2.209 0.240 1.00 0.00 H new ATOM 0 HG CYS A 46 0.420 2.865 -1.707 1.00 0.00 H new ATOM 666 N ILE A 47 -2.296 2.991 3.082 1.00 0.00 N ATOM 667 CA ILE A 47 -3.246 2.642 4.131 1.00 0.00 C ATOM 668 C ILE A 47 -3.836 3.892 4.775 1.00 0.00 C ATOM 669 O ILE A 47 -4.990 3.897 5.205 1.00 0.00 O ATOM 670 CB ILE A 47 -2.588 1.777 5.222 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.949 0.534 4.601 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.613 1.382 6.275 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.938 -0.140 5.503 1.00 0.00 C ATOM 0 H ILE A 47 -1.379 2.555 3.182 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.043 2.069 3.657 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.806 2.362 5.706 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.733 -0.180 4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.461 0.814 3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.133 0.771 7.039 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -4.026 2.280 6.735 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.415 0.812 5.806 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.526 -1.014 4.998 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.134 0.559 5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.425 -0.451 6.427 1.00 0.00 H new ATOM 685 N THR A 48 -3.037 4.952 4.838 1.00 0.00 N ATOM 686 CA THR A 48 -3.479 6.209 5.430 1.00 0.00 C ATOM 687 C THR A 48 -4.389 6.975 4.476 1.00 0.00 C ATOM 688 O THR A 48 -5.584 7.123 4.730 1.00 0.00 O ATOM 689 CB THR A 48 -2.283 7.102 5.810 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.397 6.391 6.680 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.756 8.378 6.491 1.00 0.00 C ATOM 0 H THR A 48 -2.080 4.965 4.486 1.00 0.00 H new ATOM 0 HA THR A 48 -4.034 5.956 6.333 1.00 0.00 H new ATOM 0 HB THR A 48 -1.754 7.371 4.896 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.851 5.769 6.154 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.894 8.993 6.750 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.407 8.932 5.814 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.306 8.124 7.397 1.00 0.00 H new ATOM 862 N CYS A 60 -8.972 -3.634 0.654 1.00 0.00 N ATOM 863 CA CYS A 60 -7.773 -4.304 0.165 1.00 0.00 C ATOM 864 C CYS A 60 -7.979 -4.820 -1.256 1.00 0.00 C ATOM 865 O CYS A 60 -8.875 -5.619 -1.529 1.00 0.00 O ATOM 866 CB CYS A 60 -7.398 -5.463 1.091 1.00 0.00 C ATOM 867 SG CYS A 60 -5.874 -6.336 0.609 1.00 0.00 S ATOM 0 HA CYS A 60 -6.960 -3.578 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.280 -5.080 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.221 -6.177 1.114 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.871 -5.510 0.644 1.00 0.00 H new ATOM 872 N PRO A 61 -7.131 -4.353 -2.184 1.00 0.00 N ATOM 873 CA PRO A 61 -7.199 -4.753 -3.592 1.00 0.00 C ATOM 874 C PRO A 61 -6.784 -6.206 -3.802 1.00 0.00 C ATOM 875 O PRO A 61 -7.312 -6.892 -4.678 1.00 0.00 O ATOM 876 CB PRO A 61 -6.208 -3.809 -4.278 1.00 0.00 C ATOM 877 CG PRO A 61 -5.246 -3.427 -3.207 1.00 0.00 C ATOM 878 CD PRO A 61 -6.039 -3.398 -1.929 1.00 0.00 C ATOM 0 HA PRO A 61 -8.213 -4.687 -3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.701 -4.302 -5.108 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.713 -2.934 -4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.428 -4.145 -3.143 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.800 -2.454 -3.412 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.434 -3.698 -1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.420 -2.399 -1.715 1.00 0.00 H new ATOM 886 N LEU A 62 -5.836 -6.668 -2.995 1.00 0.00 N ATOM 887 CA LEU A 62 -5.350 -8.040 -3.092 1.00 0.00 C ATOM 888 C LEU A 62 -6.429 -9.031 -2.666 1.00 0.00 C ATOM 889 O LEU A 62 -6.622 -10.067 -3.304 1.00 0.00 O ATOM 890 CB LEU A 62 -4.103 -8.223 -2.225 1.00 0.00 C ATOM 891 CG LEU A 62 -2.994 -7.189 -2.419 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.897 -7.383 -1.384 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.423 -7.275 -3.826 1.00 0.00 C ATOM 0 H LEU A 62 -5.388 -6.113 -2.266 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.093 -8.236 -4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.407 -8.208 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.689 -9.212 -2.423 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.423 -6.196 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.116 -6.638 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.316 -7.269 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.472 -8.381 -1.487 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.635 -6.531 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.011 -8.270 -3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.214 -7.085 -4.552 1.00 0.00 H new ATOM 905 N CYS A 63 -7.131 -8.706 -1.586 1.00 0.00 N ATOM 906 CA CYS A 63 -8.192 -9.566 -1.075 1.00 0.00 C ATOM 907 C CYS A 63 -9.247 -9.823 -2.148 1.00 0.00 C ATOM 908 O CYS A 63 -9.862 -8.890 -2.664 1.00 0.00 O ATOM 909 CB CYS A 63 -8.843 -8.931 0.155 1.00 0.00 C ATOM 910 SG CYS A 63 -7.949 -9.240 1.712 1.00 0.00 S ATOM 0 H CYS A 63 -6.984 -7.853 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.748 -10.520 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.918 -7.855 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.860 -9.310 0.251 1.00 0.00 H new ATOM 0 HG CYS A 63 -7.009 -8.354 1.856 1.00 0.00 H new