USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 220 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 27 CYS SG : rot -34:sc= 0.729 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 1.65 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 1.88 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 0.712 USER MOD Set 2.1: A 15 CYS SG : rot 13:sc= 0.814 USER MOD Set 2.2: A 18 CYS SG : rot 166:sc= 0.576 USER MOD Set 2.3: A 21 CYS SG : rot -163:sc= 0.438 USER MOD Set 2.4: A 54 CYS SG : rot 119:sc= -4.18! USER MOD Single : A 22 GLN : amide:sc= 1.17 K(o=1.2,f=-0.34) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00471 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -7.974 2.227 -2.908 1.00 1.51 N ATOM 224 CA CYS A 15 -9.231 2.798 -3.392 1.00 1.58 C ATOM 225 C CYS A 15 -9.220 2.972 -4.913 1.00 1.54 C ATOM 226 O CYS A 15 -10.266 3.141 -5.533 1.00 1.81 O ATOM 227 CB CYS A 15 -9.463 4.154 -2.731 1.00 1.49 C ATOM 228 SG CYS A 15 -8.945 4.216 -1.003 1.00 1.54 S ATOM 0 HA CYS A 15 -10.035 2.109 -3.134 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -8.924 4.918 -3.291 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.523 4.402 -2.793 1.00 1.49 H new ATOM 0 HG CYS A 15 -8.218 3.173 -0.730 1.00 1.54 H new ATOM 233 N GLY A 16 -8.028 2.941 -5.502 1.00 1.34 N ATOM 234 CA GLY A 16 -7.888 3.180 -6.928 1.00 1.36 C ATOM 235 C GLY A 16 -7.921 4.656 -7.274 1.00 1.23 C ATOM 236 O GLY A 16 -7.696 5.037 -8.422 1.00 1.31 O ATOM 0 H GLY A 16 -7.152 2.754 -5.014 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.949 2.749 -7.275 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -8.689 2.667 -7.460 1.00 1.36 H new ATOM 240 N GLU A 17 -8.182 5.489 -6.276 1.00 1.13 N ATOM 241 CA GLU A 17 -8.292 6.928 -6.487 1.00 1.11 C ATOM 242 C GLU A 17 -7.041 7.651 -6.002 1.00 0.93 C ATOM 243 O GLU A 17 -6.484 8.485 -6.710 1.00 0.95 O ATOM 244 CB GLU A 17 -9.515 7.478 -5.754 1.00 1.32 C ATOM 245 CG GLU A 17 -10.825 6.842 -6.185 1.00 1.55 C ATOM 246 CD GLU A 17 -11.068 6.958 -7.674 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.187 8.095 -8.176 1.00 2.12 O ATOM 248 OE2 GLU A 17 -11.152 5.912 -8.350 1.00 2.66 O ATOM 0 H GLU A 17 -8.322 5.193 -5.310 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.401 7.101 -7.558 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.383 7.326 -4.683 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.573 8.554 -5.919 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.824 5.789 -5.902 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.648 7.315 -5.649 1.00 1.55 H new ATOM 255 N CYS A 18 -6.583 7.302 -4.807 1.00 0.84 N ATOM 256 CA CYS A 18 -5.447 7.979 -4.195 1.00 0.76 C ATOM 257 C CYS A 18 -4.154 7.567 -4.883 1.00 0.59 C ATOM 258 O CYS A 18 -4.084 6.469 -5.425 1.00 0.55 O ATOM 259 CB CYS A 18 -5.372 7.613 -2.714 1.00 0.84 C ATOM 260 SG CYS A 18 -6.982 7.276 -1.968 1.00 1.26 S ATOM 0 H CYS A 18 -6.981 6.553 -4.241 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.579 9.056 -4.303 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.736 6.735 -2.597 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.893 8.428 -2.171 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.814 6.695 -0.817 1.00 1.26 H new ATOM 265 N ALA A 19 -3.154 8.445 -4.864 1.00 0.62 N ATOM 266 CA ALA A 19 -1.864 8.179 -5.505 1.00 0.59 C ATOM 267 C ALA A 19 -1.350 6.778 -5.184 1.00 0.46 C ATOM 268 O ALA A 19 -1.233 5.934 -6.069 1.00 0.49 O ATOM 269 CB ALA A 19 -0.845 9.227 -5.085 1.00 0.74 C ATOM 0 H ALA A 19 -3.212 9.355 -4.408 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.011 8.234 -6.584 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.110 9.020 -5.567 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.195 10.215 -5.383 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.719 9.198 -4.003 1.00 0.74 H new ATOM 275 N ALA A 20 -1.073 6.534 -3.908 1.00 0.37 N ATOM 276 CA ALA A 20 -0.596 5.233 -3.445 1.00 0.32 C ATOM 277 C ALA A 20 -1.601 4.118 -3.732 1.00 0.29 C ATOM 278 O ALA A 20 -1.239 2.948 -3.835 1.00 0.35 O ATOM 279 CB ALA A 20 -0.308 5.297 -1.958 1.00 0.36 C ATOM 0 H ALA A 20 -1.172 7.228 -3.167 1.00 0.37 H new ATOM 0 HA ALA A 20 0.317 4.999 -3.993 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.048 4.326 -1.614 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.455 6.051 -1.767 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.220 5.560 -1.422 1.00 0.36 H new ATOM 285 N CYS A 21 -2.870 4.483 -3.827 1.00 0.32 N ATOM 286 CA CYS A 21 -3.922 3.523 -4.121 1.00 0.42 C ATOM 287 C CYS A 21 -4.021 3.226 -5.616 1.00 0.47 C ATOM 288 O CYS A 21 -4.752 2.327 -6.026 1.00 0.59 O ATOM 289 CB CYS A 21 -5.249 4.012 -3.553 1.00 0.53 C ATOM 290 SG CYS A 21 -5.290 3.918 -1.752 1.00 0.64 S ATOM 0 H CYS A 21 -3.197 5.441 -3.704 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.668 2.580 -3.637 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.420 5.042 -3.866 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.062 3.415 -3.966 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.521 3.990 -1.342 1.00 0.64 H new ATOM 295 N GLN A 22 -3.312 4.003 -6.420 1.00 0.49 N ATOM 296 CA GLN A 22 -3.160 3.713 -7.840 1.00 0.62 C ATOM 297 C GLN A 22 -1.962 2.797 -8.022 1.00 0.56 C ATOM 298 O GLN A 22 -1.900 1.985 -8.947 1.00 0.63 O ATOM 299 CB GLN A 22 -2.956 5.007 -8.634 1.00 0.78 C ATOM 300 CG GLN A 22 -4.138 5.962 -8.564 1.00 0.91 C ATOM 301 CD GLN A 22 -3.822 7.325 -9.151 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.991 7.457 -10.050 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.488 8.355 -8.649 1.00 1.87 N ATOM 0 H GLN A 22 -2.829 4.846 -6.111 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.062 3.227 -8.211 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.067 5.515 -8.260 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.765 4.756 -9.677 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.983 5.528 -9.098 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.444 6.080 -7.525 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.169 8.208 -7.904 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.319 9.295 -9.007 1.00 1.87 H new ATOM 312 N VAL A 23 -1.026 2.942 -7.102 1.00 0.48 N ATOM 313 CA VAL A 23 0.190 2.156 -7.079 1.00 0.48 C ATOM 314 C VAL A 23 -0.098 0.756 -6.537 1.00 0.49 C ATOM 315 O VAL A 23 -0.941 0.589 -5.656 1.00 0.85 O ATOM 316 CB VAL A 23 1.242 2.861 -6.198 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.587 2.168 -6.264 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.375 4.317 -6.609 1.00 0.55 C ATOM 0 H VAL A 23 -1.092 3.618 -6.341 1.00 0.48 H new ATOM 0 HA VAL A 23 0.576 2.062 -8.094 1.00 0.48 H new ATOM 0 HB VAL A 23 0.899 2.810 -5.165 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.300 2.695 -5.630 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.484 1.140 -5.917 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.947 2.169 -7.293 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.120 4.806 -5.981 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.686 4.374 -7.652 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.414 4.818 -6.489 1.00 0.55 H new ATOM 328 N THR A 24 0.577 -0.242 -7.079 1.00 0.51 N ATOM 329 CA THR A 24 0.384 -1.619 -6.649 1.00 0.58 C ATOM 330 C THR A 24 1.722 -2.272 -6.292 1.00 0.54 C ATOM 331 O THR A 24 1.775 -3.230 -5.517 1.00 0.65 O ATOM 332 CB THR A 24 -0.313 -2.442 -7.750 1.00 0.73 C ATOM 333 OG1 THR A 24 -1.379 -1.673 -8.328 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.878 -3.739 -7.189 1.00 1.29 C ATOM 0 H THR A 24 1.267 -0.126 -7.821 1.00 0.51 H new ATOM 0 HA THR A 24 -0.249 -1.603 -5.762 1.00 0.58 H new ATOM 0 HB THR A 24 0.428 -2.685 -8.512 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.819 -2.198 -9.029 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.364 -4.300 -7.987 1.00 1.29 H new ATOM 0 HG22 THR A 24 -0.069 -4.336 -6.767 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.606 -3.512 -6.410 1.00 1.29 H new ATOM 342 N GLU A 25 2.802 -1.748 -6.857 1.00 0.52 N ATOM 343 CA GLU A 25 4.134 -2.277 -6.598 1.00 0.58 C ATOM 344 C GLU A 25 5.023 -1.206 -5.986 1.00 0.53 C ATOM 345 O GLU A 25 4.578 -0.090 -5.722 1.00 0.61 O ATOM 346 CB GLU A 25 4.776 -2.791 -7.888 1.00 0.75 C ATOM 347 CG GLU A 25 4.003 -3.911 -8.560 1.00 0.99 C ATOM 348 CD GLU A 25 4.780 -4.553 -9.689 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.893 -3.937 -10.770 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.279 -5.681 -9.502 1.00 1.72 O ATOM 0 H GLU A 25 2.781 -0.956 -7.499 1.00 0.52 H new ATOM 0 HA GLU A 25 4.032 -3.106 -5.897 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.875 -1.961 -8.588 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.784 -3.142 -7.665 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.751 -4.670 -7.819 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.063 -3.518 -8.947 1.00 0.99 H new ATOM 357 N ASP A 26 6.274 -1.559 -5.745 1.00 0.52 N ATOM 358 CA ASP A 26 7.260 -0.591 -5.289 1.00 0.58 C ATOM 359 C ASP A 26 7.500 0.462 -6.365 1.00 0.47 C ATOM 360 O ASP A 26 7.933 0.154 -7.473 1.00 0.51 O ATOM 361 CB ASP A 26 8.575 -1.277 -4.896 1.00 0.76 C ATOM 362 CG ASP A 26 9.088 -2.251 -5.937 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.834 -1.831 -6.841 1.00 1.08 O ATOM 364 OD2 ASP A 26 8.767 -3.452 -5.836 1.00 0.86 O ATOM 0 H ASP A 26 6.632 -2.508 -5.857 1.00 0.52 H new ATOM 0 HA ASP A 26 6.867 -0.099 -4.399 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.334 -0.515 -4.719 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.431 -1.807 -3.955 1.00 0.76 H new ATOM 369 N CYS A 27 7.175 1.707 -6.032 1.00 0.45 N ATOM 370 CA CYS A 27 7.279 2.813 -6.974 1.00 0.51 C ATOM 371 C CYS A 27 8.711 3.012 -7.483 1.00 0.52 C ATOM 372 O CYS A 27 8.921 3.533 -8.577 1.00 0.64 O ATOM 373 CB CYS A 27 6.778 4.107 -6.328 1.00 0.60 C ATOM 374 SG CYS A 27 7.961 4.883 -5.195 1.00 0.99 S ATOM 0 H CYS A 27 6.835 1.975 -5.109 1.00 0.45 H new ATOM 0 HA CYS A 27 6.655 2.562 -7.832 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.527 4.818 -7.115 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.858 3.895 -5.784 1.00 0.60 H new ATOM 0 HG CYS A 27 8.643 3.962 -4.582 1.00 0.99 H new ATOM 379 N GLY A 28 9.690 2.599 -6.679 1.00 0.47 N ATOM 380 CA GLY A 28 11.082 2.774 -7.050 1.00 0.61 C ATOM 381 C GLY A 28 11.613 4.161 -6.726 1.00 0.70 C ATOM 382 O GLY A 28 12.660 4.559 -7.231 1.00 0.88 O ATOM 0 H GLY A 28 9.542 2.146 -5.777 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.687 2.029 -6.532 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.194 2.589 -8.118 1.00 0.61 H new ATOM 386 N ALA A 29 10.892 4.904 -5.891 1.00 0.65 N ATOM 387 CA ALA A 29 11.320 6.250 -5.518 1.00 0.81 C ATOM 388 C ALA A 29 11.472 6.427 -4.004 1.00 0.73 C ATOM 389 O ALA A 29 11.885 7.489 -3.544 1.00 0.96 O ATOM 390 CB ALA A 29 10.351 7.282 -6.072 1.00 1.05 C ATOM 0 H ALA A 29 10.017 4.601 -5.463 1.00 0.65 H new ATOM 0 HA ALA A 29 12.307 6.401 -5.956 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.681 8.281 -5.787 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.321 7.206 -7.159 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.355 7.100 -5.668 1.00 1.05 H new ATOM 396 N CYS A 30 11.145 5.404 -3.218 1.00 0.53 N ATOM 397 CA CYS A 30 11.344 5.494 -1.777 1.00 0.54 C ATOM 398 C CYS A 30 12.660 4.836 -1.436 1.00 0.47 C ATOM 399 O CYS A 30 12.948 3.747 -1.931 1.00 0.45 O ATOM 400 CB CYS A 30 10.242 4.775 -0.994 1.00 0.67 C ATOM 401 SG CYS A 30 8.564 5.088 -1.559 1.00 0.78 S ATOM 0 H CYS A 30 10.750 4.523 -3.546 1.00 0.53 H new ATOM 0 HA CYS A 30 11.328 6.549 -1.503 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.428 3.702 -1.040 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.315 5.067 0.054 1.00 0.67 H new ATOM 0 HG CYS A 30 8.520 5.002 -2.855 1.00 0.78 H new ATOM 406 N SER A 31 13.449 5.490 -0.594 1.00 0.63 N ATOM 407 CA SER A 31 14.688 4.913 -0.087 1.00 0.74 C ATOM 408 C SER A 31 14.435 3.514 0.476 1.00 0.66 C ATOM 409 O SER A 31 15.321 2.661 0.482 1.00 0.74 O ATOM 410 CB SER A 31 15.272 5.825 0.991 1.00 1.00 C ATOM 411 OG SER A 31 15.355 7.164 0.524 1.00 1.64 O ATOM 0 H SER A 31 13.251 6.428 -0.245 1.00 0.63 H new ATOM 0 HA SER A 31 15.402 4.825 -0.906 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.650 5.784 1.885 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.263 5.472 1.276 1.00 1.00 H new ATOM 0 HG SER A 31 15.729 7.733 1.228 1.00 1.64 H new ATOM 417 N THR A 32 13.205 3.297 0.932 1.00 0.59 N ATOM 418 CA THR A 32 12.789 2.018 1.471 1.00 0.62 C ATOM 419 C THR A 32 12.487 1.003 0.359 1.00 0.56 C ATOM 420 O THR A 32 13.042 -0.093 0.353 1.00 0.69 O ATOM 421 CB THR A 32 11.543 2.201 2.354 1.00 0.69 C ATOM 422 OG1 THR A 32 11.701 3.379 3.155 1.00 1.07 O ATOM 423 CG2 THR A 32 11.331 0.998 3.258 1.00 0.90 C ATOM 0 H THR A 32 12.473 4.007 0.936 1.00 0.59 H new ATOM 0 HA THR A 32 13.613 1.628 2.069 1.00 0.62 H new ATOM 0 HB THR A 32 10.671 2.300 1.707 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.908 3.500 3.718 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.443 1.155 3.871 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.198 0.104 2.649 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.200 0.871 3.904 1.00 0.90 H new ATOM 431 N CYS A 33 11.616 1.360 -0.592 1.00 0.43 N ATOM 432 CA CYS A 33 11.224 0.411 -1.636 1.00 0.53 C ATOM 433 C CYS A 33 12.375 0.144 -2.612 1.00 0.58 C ATOM 434 O CYS A 33 12.334 -0.813 -3.387 1.00 0.70 O ATOM 435 CB CYS A 33 9.938 0.856 -2.370 1.00 0.63 C ATOM 436 SG CYS A 33 10.073 2.300 -3.462 1.00 0.62 S ATOM 0 H CYS A 33 11.178 2.279 -0.660 1.00 0.43 H new ATOM 0 HA CYS A 33 10.992 -0.533 -1.142 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.577 0.015 -2.963 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.176 1.068 -1.620 1.00 0.63 H new ATOM 0 HG CYS A 33 9.415 3.296 -2.948 1.00 0.62 H new ATOM 441 N LEU A 34 13.406 0.985 -2.556 1.00 0.55 N ATOM 442 CA LEU A 34 14.615 0.785 -3.355 1.00 0.69 C ATOM 443 C LEU A 34 15.498 -0.310 -2.759 1.00 0.81 C ATOM 444 O LEU A 34 16.457 -0.761 -3.387 1.00 0.97 O ATOM 445 CB LEU A 34 15.410 2.090 -3.461 1.00 0.69 C ATOM 446 CG LEU A 34 14.763 3.179 -4.317 1.00 0.78 C ATOM 447 CD1 LEU A 34 15.548 4.478 -4.213 1.00 1.09 C ATOM 448 CD2 LEU A 34 14.676 2.732 -5.766 1.00 1.14 C ATOM 0 H LEU A 34 13.429 1.815 -1.963 1.00 0.55 H new ATOM 0 HA LEU A 34 14.304 0.472 -4.352 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.566 2.484 -2.457 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.394 1.865 -3.871 1.00 0.69 H new ATOM 0 HG LEU A 34 13.754 3.354 -3.944 1.00 0.78 H new ATOM 0 HD11 LEU A 34 15.072 5.241 -4.829 1.00 1.09 H new ATOM 0 HD12 LEU A 34 15.567 4.810 -3.175 1.00 1.09 H new ATOM 0 HD13 LEU A 34 16.568 4.315 -4.561 1.00 1.09 H new ATOM 0 HD21 LEU A 34 14.213 3.518 -6.362 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.678 2.531 -6.146 1.00 1.14 H new ATOM 0 HD23 LEU A 34 14.075 1.825 -5.832 1.00 1.14 H new ATOM 460 N LEU A 35 15.179 -0.734 -1.542 1.00 0.82 N ATOM 461 CA LEU A 35 15.947 -1.774 -0.872 1.00 1.01 C ATOM 462 C LEU A 35 15.555 -3.149 -1.395 1.00 1.17 C ATOM 463 O LEU A 35 16.375 -4.067 -1.383 1.00 1.41 O ATOM 464 CB LEU A 35 15.726 -1.712 0.642 1.00 1.08 C ATOM 465 CG LEU A 35 16.139 -0.401 1.312 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.825 -0.443 2.798 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.618 -0.122 1.088 1.00 1.20 C ATOM 0 H LEU A 35 14.394 -0.373 -1.000 1.00 0.82 H new ATOM 0 HA LEU A 35 17.003 -1.605 -1.082 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.670 -1.887 0.845 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.280 -2.528 1.107 1.00 1.08 H new ATOM 0 HG LEU A 35 15.567 0.409 0.859 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.125 0.498 3.260 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.755 -0.592 2.940 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.370 -1.265 3.262 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.889 0.816 1.574 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.210 -0.934 1.511 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.816 -0.047 0.019 1.00 1.20 H new ATOM 653 N LYS A 48 8.033 -1.363 3.490 1.00 0.93 N ATOM 654 CA LYS A 48 7.201 -1.295 2.301 1.00 0.80 C ATOM 655 C LYS A 48 7.386 0.044 1.602 1.00 0.65 C ATOM 656 O LYS A 48 7.840 1.015 2.208 1.00 0.71 O ATOM 657 CB LYS A 48 5.728 -1.467 2.684 1.00 1.03 C ATOM 658 CG LYS A 48 5.440 -2.720 3.502 1.00 1.44 C ATOM 659 CD LYS A 48 5.660 -3.996 2.702 1.00 1.97 C ATOM 660 CE LYS A 48 4.661 -4.126 1.563 1.00 2.35 C ATOM 661 NZ LYS A 48 4.776 -5.436 0.875 1.00 2.76 N ATOM 0 HA LYS A 48 7.498 -2.096 1.624 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.407 -0.594 3.252 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.128 -1.494 1.774 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.082 -2.731 4.383 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.410 -2.690 3.858 1.00 1.44 H new ATOM 0 HD2 LYS A 48 6.673 -4.003 2.300 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.573 -4.859 3.362 1.00 1.97 H new ATOM 0 HE2 LYS A 48 3.650 -4.007 1.952 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.823 -3.323 0.844 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.079 -5.486 0.105 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.733 -5.539 0.482 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.597 -6.202 1.555 1.00 2.76 H new ATOM 675 N CYS A 49 7.068 0.075 0.320 1.00 0.54 N ATOM 676 CA CYS A 49 7.015 1.314 -0.433 1.00 0.48 C ATOM 677 C CYS A 49 6.063 2.297 0.243 1.00 0.49 C ATOM 678 O CYS A 49 4.894 1.988 0.470 1.00 0.51 O ATOM 679 CB CYS A 49 6.575 1.008 -1.871 1.00 0.45 C ATOM 680 SG CYS A 49 6.276 2.451 -2.917 1.00 0.57 S ATOM 0 H CYS A 49 6.840 -0.756 -0.226 1.00 0.54 H new ATOM 0 HA CYS A 49 8.002 1.776 -0.461 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.340 0.391 -2.343 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.663 0.412 -1.834 1.00 0.45 H new ATOM 0 HG CYS A 49 7.029 3.435 -2.524 1.00 0.57 H new ATOM 685 N GLU A 50 6.579 3.481 0.566 1.00 0.56 N ATOM 686 CA GLU A 50 5.801 4.507 1.256 1.00 0.66 C ATOM 687 C GLU A 50 4.638 4.989 0.395 1.00 0.61 C ATOM 688 O GLU A 50 3.703 5.618 0.883 1.00 0.71 O ATOM 689 CB GLU A 50 6.709 5.678 1.641 1.00 0.83 C ATOM 690 CG GLU A 50 7.893 5.268 2.509 1.00 0.95 C ATOM 691 CD GLU A 50 7.480 4.785 3.887 1.00 1.45 C ATOM 692 OE1 GLU A 50 6.856 3.712 3.991 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.792 5.473 4.882 1.00 1.80 O ATOM 0 H GLU A 50 7.540 3.755 0.359 1.00 0.56 H new ATOM 0 HA GLU A 50 5.382 4.070 2.162 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.081 6.153 0.733 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.120 6.425 2.173 1.00 0.83 H new ATOM 0 HG2 GLU A 50 8.449 4.478 2.005 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.569 6.116 2.615 1.00 0.95 H new ATOM 700 N ARG A 51 4.693 4.670 -0.887 1.00 0.56 N ATOM 701 CA ARG A 51 3.620 5.008 -1.803 1.00 0.61 C ATOM 702 C ARG A 51 2.655 3.840 -1.949 1.00 0.53 C ATOM 703 O ARG A 51 2.150 3.562 -3.034 1.00 0.65 O ATOM 704 CB ARG A 51 4.188 5.426 -3.158 1.00 0.74 C ATOM 705 CG ARG A 51 4.947 6.740 -3.098 1.00 0.90 C ATOM 706 CD ARG A 51 4.013 7.893 -2.771 1.00 1.18 C ATOM 707 NE ARG A 51 4.707 9.176 -2.709 1.00 1.63 N ATOM 708 CZ ARG A 51 4.229 10.244 -2.073 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.095 10.162 -1.386 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.896 11.391 -2.105 1.00 3.10 N ATOM 0 H ARG A 51 5.474 4.175 -1.317 1.00 0.56 H new ATOM 0 HA ARG A 51 3.065 5.853 -1.394 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.853 4.644 -3.525 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.373 5.515 -3.877 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.731 6.677 -2.344 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.438 6.925 -4.053 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.228 7.945 -3.525 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.525 7.701 -1.815 1.00 1.18 H new ATOM 0 HE ARG A 51 5.608 9.259 -3.179 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.587 9.279 -1.344 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.732 10.982 -0.900 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.776 11.455 -2.617 1.00 3.10 H new ATOM 0 HH22 ARG A 51 4.529 12.208 -1.617 1.00 3.10 H new ATOM 724 N ARG A 52 2.426 3.148 -0.845 1.00 0.44 N ATOM 725 CA ARG A 52 1.425 2.091 -0.791 1.00 0.47 C ATOM 726 C ARG A 52 0.400 2.376 0.299 1.00 0.47 C ATOM 727 O ARG A 52 -0.631 1.710 0.396 1.00 0.63 O ATOM 728 CB ARG A 52 2.093 0.732 -0.565 1.00 0.55 C ATOM 729 CG ARG A 52 2.702 0.139 -1.828 1.00 0.65 C ATOM 730 CD ARG A 52 1.677 -0.665 -2.618 1.00 0.85 C ATOM 731 NE ARG A 52 0.431 0.070 -2.831 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.782 -0.474 -2.721 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.915 -1.763 -2.424 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.862 0.271 -2.920 1.00 1.74 N ATOM 0 H ARG A 52 2.923 3.300 0.033 1.00 0.44 H new ATOM 0 HA ARG A 52 0.903 2.062 -1.748 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.873 0.840 0.189 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.356 0.036 -0.164 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.098 0.940 -2.453 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.542 -0.502 -1.562 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.102 -0.940 -3.583 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.461 -1.593 -2.088 1.00 0.85 H new ATOM 0 HE ARG A 52 0.493 1.058 -3.078 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.087 -2.341 -2.279 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.845 -2.174 -2.341 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.764 1.258 -3.157 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.790 -0.144 -2.836 1.00 1.74 H new ATOM 748 N ARG A 53 0.691 3.382 1.109 1.00 0.47 N ATOM 749 CA ARG A 53 -0.203 3.785 2.189 1.00 0.53 C ATOM 750 C ARG A 53 -1.240 4.786 1.681 1.00 0.44 C ATOM 751 O ARG A 53 -0.891 5.844 1.151 1.00 0.45 O ATOM 752 CB ARG A 53 0.588 4.370 3.371 1.00 0.68 C ATOM 753 CG ARG A 53 1.469 5.556 3.010 1.00 1.16 C ATOM 754 CD ARG A 53 2.209 6.096 4.225 1.00 1.17 C ATOM 755 NE ARG A 53 1.291 6.614 5.239 1.00 1.68 N ATOM 756 CZ ARG A 53 1.679 7.179 6.384 1.00 2.02 C ATOM 757 NH1 ARG A 53 2.972 7.294 6.669 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.774 7.629 7.244 1.00 2.90 N ATOM 0 H ARG A 53 1.543 3.938 1.040 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.727 2.898 2.544 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.114 4.677 4.146 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.212 3.586 3.799 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.189 5.256 2.249 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.856 6.346 2.576 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.820 5.304 4.659 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.889 6.888 3.913 1.00 1.17 H new ATOM 0 HE ARG A 53 0.290 6.539 5.059 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.672 6.950 6.011 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.265 7.726 7.545 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -0.220 7.543 7.030 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.072 8.061 8.119 1.00 2.90 H new ATOM 772 N CYS A 54 -2.509 4.417 1.805 1.00 0.46 N ATOM 773 CA CYS A 54 -3.617 5.269 1.390 1.00 0.46 C ATOM 774 C CYS A 54 -3.526 6.662 2.017 1.00 0.52 C ATOM 775 O CYS A 54 -3.437 6.802 3.234 1.00 0.69 O ATOM 776 CB CYS A 54 -4.943 4.616 1.766 1.00 0.59 C ATOM 777 SG CYS A 54 -6.389 5.609 1.341 1.00 0.64 S ATOM 0 H CYS A 54 -2.799 3.520 2.195 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.559 5.387 0.308 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -5.017 3.650 1.266 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.950 4.421 2.838 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.134 4.953 0.501 1.00 0.64 H new ATOM 782 N LEU A 55 -3.551 7.684 1.171 1.00 0.51 N ATOM 783 CA LEU A 55 -3.485 9.069 1.629 1.00 0.64 C ATOM 784 C LEU A 55 -4.851 9.554 2.115 1.00 0.78 C ATOM 785 O LEU A 55 -4.943 10.460 2.942 1.00 0.97 O ATOM 786 CB LEU A 55 -2.999 9.997 0.503 1.00 0.72 C ATOM 787 CG LEU A 55 -1.574 9.759 -0.021 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.585 9.669 1.126 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.505 8.514 -0.894 1.00 1.07 C ATOM 0 H LEU A 55 -3.617 7.580 0.158 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.777 9.101 2.457 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.690 9.905 -0.335 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -3.064 11.026 0.858 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.302 10.614 -0.640 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.417 9.500 0.730 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.599 10.600 1.693 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.861 8.842 1.780 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.484 8.374 -1.248 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.809 7.644 -0.312 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.172 8.631 -1.748 1.00 1.07 H new ATOM 801 N ARG A 56 -5.905 8.936 1.601 1.00 0.86 N ATOM 802 CA ARG A 56 -7.266 9.372 1.838 1.00 1.10 C ATOM 803 C ARG A 56 -8.164 8.155 1.924 1.00 1.27 C ATOM 804 O ARG A 56 -8.802 7.768 0.941 1.00 1.87 O ATOM 805 CB ARG A 56 -7.750 10.276 0.706 1.00 1.24 C ATOM 806 CG ARG A 56 -6.964 11.564 0.557 1.00 1.28 C ATOM 807 CD ARG A 56 -7.491 12.401 -0.592 1.00 1.54 C ATOM 808 NE ARG A 56 -6.675 13.589 -0.826 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.914 14.470 -1.791 1.00 2.58 C ATOM 810 NH1 ARG A 56 -7.969 14.319 -2.586 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.104 15.507 -1.960 1.00 3.38 N ATOM 0 H ARG A 56 -5.835 8.112 1.004 1.00 0.86 H new ATOM 0 HA ARG A 56 -7.299 9.936 2.770 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.700 9.723 -0.232 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.798 10.521 0.876 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -7.021 12.136 1.483 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.912 11.333 0.389 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.518 11.796 -1.498 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.517 12.702 -0.380 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.876 13.752 -0.213 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.597 13.526 -2.455 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.151 14.997 -3.326 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -5.297 15.628 -1.349 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -6.289 16.183 -2.701 1.00 3.38 H new ATOM 825 N ILE A 57 -8.149 7.516 3.075 1.00 1.08 N ATOM 826 CA ILE A 57 -8.955 6.323 3.307 1.00 1.25 C ATOM 827 C ILE A 57 -10.443 6.673 3.391 1.00 1.56 C ATOM 828 O ILE A 57 -11.050 6.659 4.463 1.00 1.90 O ATOM 829 CB ILE A 57 -8.516 5.578 4.585 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.989 5.458 4.623 1.00 1.57 C ATOM 831 CG2 ILE A 57 -9.153 4.197 4.622 1.00 1.61 C ATOM 832 CD1 ILE A 57 -6.456 4.730 5.836 1.00 2.03 C ATOM 0 H ILE A 57 -7.584 7.802 3.875 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.797 5.660 2.456 1.00 1.25 H new ATOM 0 HB ILE A 57 -8.845 6.142 5.458 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.654 4.939 3.725 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -6.556 6.458 4.594 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -8.839 3.676 5.526 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -10.238 4.297 4.619 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.838 3.628 3.747 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -5.368 4.688 5.786 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -6.758 5.259 6.740 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -6.857 3.717 5.858 1.00 2.03 H new