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 -39:sc= 0.668 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 1.5 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.36 USER MOD Set 1.4: A 49 CYS SG : rot 28:sc= 0.947 USER MOD Set 2.1: A 15 CYS SG : rot -22:sc= 2.24 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= 0.488 USER MOD Set 2.3: A 21 CYS SG : rot 86:sc= 1.52 USER MOD Set 2.4: A 54 CYS SG : rot 169:sc= 0.807 USER MOD Single : A 22 GLN : amide:sc= 1.01 K(o=1,f=-0.48) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 78:sc= 1.22 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.376 4.630 0.174 1.00 1.51 N ATOM 224 CA CYS A 15 -9.473 5.378 -0.440 1.00 1.58 C ATOM 225 C CYS A 15 -9.819 4.889 -1.855 1.00 1.54 C ATOM 226 O CYS A 15 -10.964 4.983 -2.285 1.00 1.81 O ATOM 227 CB CYS A 15 -9.098 6.860 -0.506 1.00 1.49 C ATOM 228 SG CYS A 15 -7.764 7.237 -1.678 1.00 1.54 S ATOM 0 HA CYS A 15 -10.353 5.219 0.183 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.982 7.435 -0.781 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.798 7.192 0.488 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.061 6.165 -1.894 1.00 1.54 H new ATOM 233 N GLY A 16 -8.825 4.380 -2.576 1.00 1.34 N ATOM 234 CA GLY A 16 -9.036 3.975 -3.956 1.00 1.36 C ATOM 235 C GLY A 16 -8.835 5.108 -4.952 1.00 1.23 C ATOM 236 O GLY A 16 -8.872 4.884 -6.162 1.00 1.31 O ATOM 0 H GLY A 16 -7.876 4.240 -2.230 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.351 3.162 -4.198 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.047 3.582 -4.062 1.00 1.36 H new ATOM 240 N GLU A 17 -8.603 6.320 -4.454 1.00 1.13 N ATOM 241 CA GLU A 17 -8.472 7.486 -5.328 1.00 1.11 C ATOM 242 C GLU A 17 -7.041 8.029 -5.372 1.00 0.93 C ATOM 243 O GLU A 17 -6.592 8.501 -6.411 1.00 0.95 O ATOM 244 CB GLU A 17 -9.413 8.599 -4.871 1.00 1.32 C ATOM 245 CG GLU A 17 -10.880 8.211 -4.883 1.00 1.55 C ATOM 246 CD GLU A 17 -11.776 9.356 -4.462 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.938 9.574 -3.242 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.320 10.043 -5.345 1.00 2.12 O ATOM 0 H GLU A 17 -8.502 6.521 -3.459 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.737 7.155 -6.332 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.136 8.903 -3.861 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.272 9.467 -5.515 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.159 7.882 -5.884 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.036 7.365 -4.214 1.00 1.55 H new ATOM 255 N CYS A 18 -6.324 7.954 -4.257 1.00 0.84 N ATOM 256 CA CYS A 18 -5.007 8.593 -4.162 1.00 0.76 C ATOM 257 C CYS A 18 -3.934 7.792 -4.894 1.00 0.59 C ATOM 258 O CYS A 18 -4.159 6.633 -5.253 1.00 0.55 O ATOM 259 CB CYS A 18 -4.587 8.767 -2.700 1.00 0.84 C ATOM 260 SG CYS A 18 -4.033 7.240 -1.902 1.00 1.26 S ATOM 0 H CYS A 18 -6.623 7.465 -3.413 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.099 9.570 -4.636 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.784 9.502 -2.649 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.428 9.173 -2.138 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.777 6.999 -0.863 1.00 1.26 H new ATOM 265 N ALA A 19 -2.774 8.419 -5.099 1.00 0.62 N ATOM 266 CA ALA A 19 -1.646 7.795 -5.787 1.00 0.59 C ATOM 267 C ALA A 19 -1.356 6.404 -5.244 1.00 0.46 C ATOM 268 O ALA A 19 -1.355 5.432 -5.989 1.00 0.49 O ATOM 269 CB ALA A 19 -0.409 8.669 -5.666 1.00 0.74 C ATOM 0 H ALA A 19 -2.592 9.374 -4.792 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.916 7.693 -6.838 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.425 8.193 -6.183 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.606 9.643 -6.115 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.157 8.799 -4.614 1.00 0.74 H new ATOM 275 N ALA A 20 -1.137 6.321 -3.935 1.00 0.37 N ATOM 276 CA ALA A 20 -0.804 5.062 -3.272 1.00 0.32 C ATOM 277 C ALA A 20 -1.826 3.961 -3.561 1.00 0.29 C ATOM 278 O ALA A 20 -1.494 2.776 -3.569 1.00 0.35 O ATOM 279 CB ALA A 20 -0.694 5.288 -1.775 1.00 0.36 C ATOM 0 H ALA A 20 -1.185 7.121 -3.305 1.00 0.37 H new ATOM 0 HA ALA A 20 0.152 4.724 -3.671 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.446 4.348 -1.282 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.088 6.021 -1.574 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.645 5.658 -1.392 1.00 0.36 H new ATOM 285 N CYS A 21 -3.071 4.357 -3.775 1.00 0.32 N ATOM 286 CA CYS A 21 -4.124 3.408 -4.102 1.00 0.42 C ATOM 287 C CYS A 21 -4.042 2.960 -5.563 1.00 0.47 C ATOM 288 O CYS A 21 -4.479 1.862 -5.914 1.00 0.59 O ATOM 289 CB CYS A 21 -5.492 4.011 -3.791 1.00 0.53 C ATOM 290 SG CYS A 21 -5.913 3.981 -2.032 1.00 0.64 S ATOM 0 H CYS A 21 -3.377 5.329 -3.728 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.985 2.521 -3.484 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.514 5.042 -4.144 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.255 3.467 -4.348 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.422 5.035 -1.450 1.00 0.64 H new ATOM 295 N GLN A 22 -3.477 3.815 -6.406 1.00 0.49 N ATOM 296 CA GLN A 22 -3.312 3.508 -7.820 1.00 0.62 C ATOM 297 C GLN A 22 -2.007 2.750 -8.045 1.00 0.56 C ATOM 298 O GLN A 22 -1.895 1.943 -8.968 1.00 0.63 O ATOM 299 CB GLN A 22 -3.332 4.795 -8.647 1.00 0.78 C ATOM 300 CG GLN A 22 -4.626 5.580 -8.508 1.00 0.91 C ATOM 301 CD GLN A 22 -4.610 6.887 -9.277 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.954 7.010 -10.312 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.330 7.876 -8.777 1.00 1.87 N ATOM 0 H GLN A 22 -3.124 4.732 -6.132 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.140 2.877 -8.142 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.498 5.427 -8.343 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.177 4.546 -9.697 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.456 4.967 -8.860 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.808 5.787 -7.453 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.861 7.736 -7.917 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.355 8.779 -9.251 1.00 1.87 H new ATOM 312 N VAL A 23 -1.028 3.014 -7.191 1.00 0.48 N ATOM 313 CA VAL A 23 0.236 2.295 -7.219 1.00 0.48 C ATOM 314 C VAL A 23 0.017 0.879 -6.695 1.00 0.49 C ATOM 315 O VAL A 23 -0.669 0.689 -5.693 1.00 0.85 O ATOM 316 CB VAL A 23 1.302 3.005 -6.352 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.639 2.288 -6.429 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.459 4.459 -6.767 1.00 0.55 C ATOM 0 H VAL A 23 -1.087 3.728 -6.465 1.00 0.48 H new ATOM 0 HA VAL A 23 0.596 2.267 -8.247 1.00 0.48 H new ATOM 0 HB VAL A 23 0.958 2.975 -5.318 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.368 2.810 -5.810 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.524 1.265 -6.070 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.985 2.274 -7.462 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.214 4.936 -6.142 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.768 4.508 -7.811 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.508 4.977 -6.645 1.00 0.55 H new ATOM 328 N THR A 24 0.564 -0.110 -7.382 1.00 0.51 N ATOM 329 CA THR A 24 0.345 -1.497 -7.004 1.00 0.58 C ATOM 330 C THR A 24 1.596 -2.127 -6.397 1.00 0.54 C ATOM 331 O THR A 24 1.505 -2.986 -5.518 1.00 0.65 O ATOM 332 CB THR A 24 -0.122 -2.328 -8.213 1.00 0.73 C ATOM 333 OG1 THR A 24 0.760 -2.125 -9.326 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.541 -1.944 -8.608 1.00 1.29 C ATOM 0 H THR A 24 1.160 0.020 -8.200 1.00 0.51 H new ATOM 0 HA THR A 24 -0.437 -1.499 -6.245 1.00 0.58 H new ATOM 0 HB THR A 24 -0.106 -3.381 -7.931 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.454 -2.660 -10.088 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.855 -2.541 -9.464 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.214 -2.128 -7.771 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.572 -0.887 -8.872 1.00 1.29 H new ATOM 342 N GLU A 25 2.760 -1.692 -6.853 1.00 0.52 N ATOM 343 CA GLU A 25 4.021 -2.244 -6.374 1.00 0.58 C ATOM 344 C GLU A 25 4.952 -1.145 -5.896 1.00 0.53 C ATOM 345 O GLU A 25 4.543 -0.002 -5.706 1.00 0.61 O ATOM 346 CB GLU A 25 4.714 -3.053 -7.472 1.00 0.75 C ATOM 347 CG GLU A 25 3.957 -4.294 -7.905 1.00 0.99 C ATOM 348 CD GLU A 25 4.729 -5.099 -8.926 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.537 -5.962 -8.524 1.00 1.72 O ATOM 350 OE2 GLU A 25 4.553 -4.857 -10.137 1.00 1.88 O ATOM 0 H GLU A 25 2.860 -0.958 -7.554 1.00 0.52 H new ATOM 0 HA GLU A 25 3.790 -2.902 -5.536 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.863 -2.411 -8.340 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.702 -3.349 -7.120 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.751 -4.916 -7.034 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.994 -4.004 -8.325 1.00 0.99 H new ATOM 357 N ASP A 26 6.198 -1.515 -5.677 1.00 0.52 N ATOM 358 CA ASP A 26 7.239 -0.561 -5.331 1.00 0.58 C ATOM 359 C ASP A 26 7.430 0.448 -6.462 1.00 0.47 C ATOM 360 O ASP A 26 7.749 0.086 -7.590 1.00 0.51 O ATOM 361 CB ASP A 26 8.557 -1.289 -5.034 1.00 0.76 C ATOM 362 CG ASP A 26 9.026 -2.161 -6.184 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.510 -3.290 -6.334 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.914 -1.719 -6.946 1.00 1.08 O ATOM 0 H ASP A 26 6.519 -2.481 -5.733 1.00 0.52 H new ATOM 0 HA ASP A 26 6.933 -0.023 -4.434 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.328 -0.553 -4.805 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.432 -1.907 -4.145 1.00 0.76 H new ATOM 369 N CYS A 27 7.179 1.716 -6.150 1.00 0.45 N ATOM 370 CA CYS A 27 7.305 2.791 -7.124 1.00 0.51 C ATOM 371 C CYS A 27 8.738 2.928 -7.645 1.00 0.52 C ATOM 372 O CYS A 27 8.965 3.416 -8.751 1.00 0.64 O ATOM 373 CB CYS A 27 6.858 4.116 -6.507 1.00 0.60 C ATOM 374 SG CYS A 27 8.090 4.869 -5.418 1.00 0.99 S ATOM 0 H CYS A 27 6.885 2.024 -5.223 1.00 0.45 H new ATOM 0 HA CYS A 27 6.663 2.540 -7.968 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.619 4.816 -7.308 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.940 3.951 -5.942 1.00 0.60 H new ATOM 0 HG CYS A 27 8.680 3.942 -4.724 1.00 0.99 H new ATOM 379 N GLY A 28 9.703 2.502 -6.830 1.00 0.47 N ATOM 380 CA GLY A 28 11.097 2.613 -7.207 1.00 0.61 C ATOM 381 C GLY A 28 11.699 3.969 -6.875 1.00 0.70 C ATOM 382 O GLY A 28 12.796 4.289 -7.335 1.00 0.88 O ATOM 0 H GLY A 28 9.540 2.082 -5.915 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.667 1.835 -6.700 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.193 2.432 -8.278 1.00 0.61 H new ATOM 386 N ALA A 29 10.994 4.765 -6.071 1.00 0.65 N ATOM 387 CA ALA A 29 11.472 6.101 -5.721 1.00 0.81 C ATOM 388 C ALA A 29 11.522 6.359 -4.206 1.00 0.73 C ATOM 389 O ALA A 29 11.796 7.484 -3.786 1.00 0.96 O ATOM 390 CB ALA A 29 10.611 7.154 -6.400 1.00 1.05 C ATOM 0 H ALA A 29 10.099 4.511 -5.654 1.00 0.65 H new ATOM 0 HA ALA A 29 12.500 6.165 -6.078 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.973 8.147 -6.134 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.664 7.026 -7.481 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.577 7.045 -6.072 1.00 1.05 H new ATOM 396 N CYS A 30 11.264 5.349 -3.375 1.00 0.53 N ATOM 397 CA CYS A 30 11.394 5.542 -1.929 1.00 0.54 C ATOM 398 C CYS A 30 12.673 4.889 -1.447 1.00 0.47 C ATOM 399 O CYS A 30 12.985 3.776 -1.856 1.00 0.45 O ATOM 400 CB CYS A 30 10.236 4.917 -1.151 1.00 0.67 C ATOM 401 SG CYS A 30 8.591 5.296 -1.764 1.00 0.78 S ATOM 0 H CYS A 30 10.972 4.416 -3.665 1.00 0.53 H new ATOM 0 HA CYS A 30 11.396 6.617 -1.752 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.364 3.835 -1.153 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.301 5.244 -0.113 1.00 0.67 H new ATOM 0 HG CYS A 30 8.565 5.149 -3.055 1.00 0.78 H new ATOM 406 N SER A 31 13.387 5.568 -0.560 1.00 0.63 N ATOM 407 CA SER A 31 14.543 4.981 0.104 1.00 0.74 C ATOM 408 C SER A 31 14.163 3.631 0.722 1.00 0.66 C ATOM 409 O SER A 31 14.997 2.741 0.879 1.00 0.74 O ATOM 410 CB SER A 31 15.062 5.940 1.183 1.00 1.00 C ATOM 411 OG SER A 31 16.267 5.469 1.763 1.00 1.64 O ATOM 0 H SER A 31 13.185 6.529 -0.283 1.00 0.63 H new ATOM 0 HA SER A 31 15.334 4.815 -0.628 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.228 6.925 0.746 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.306 6.059 1.959 1.00 1.00 H new ATOM 0 HG SER A 31 16.572 6.103 2.445 1.00 1.64 H new ATOM 417 N THR A 32 12.880 3.495 1.050 1.00 0.59 N ATOM 418 CA THR A 32 12.350 2.282 1.643 1.00 0.62 C ATOM 419 C THR A 32 12.085 1.189 0.592 1.00 0.56 C ATOM 420 O THR A 32 12.595 0.076 0.711 1.00 0.69 O ATOM 421 CB THR A 32 11.052 2.600 2.403 1.00 0.69 C ATOM 422 OG1 THR A 32 11.214 3.824 3.132 1.00 1.07 O ATOM 423 CG2 THR A 32 10.697 1.481 3.367 1.00 0.90 C ATOM 0 H THR A 32 12.183 4.226 0.910 1.00 0.59 H new ATOM 0 HA THR A 32 13.102 1.898 2.332 1.00 0.62 H new ATOM 0 HB THR A 32 10.244 2.700 1.678 1.00 0.69 H new ATOM 0 HG1 THR A 32 11.128 4.584 2.519 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.775 1.731 3.892 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.558 0.553 2.812 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.503 1.354 4.090 1.00 0.90 H new ATOM 431 N CYS A 33 11.293 1.499 -0.445 1.00 0.43 N ATOM 432 CA CYS A 33 10.915 0.481 -1.429 1.00 0.53 C ATOM 433 C CYS A 33 12.101 0.058 -2.302 1.00 0.58 C ATOM 434 O CYS A 33 12.010 -0.914 -3.046 1.00 0.70 O ATOM 435 CB CYS A 33 9.710 0.925 -2.292 1.00 0.63 C ATOM 436 SG CYS A 33 9.977 2.314 -3.429 1.00 0.62 S ATOM 0 H CYS A 33 10.910 2.428 -0.620 1.00 0.43 H new ATOM 0 HA CYS A 33 10.600 -0.395 -0.862 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.378 0.067 -2.877 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.892 1.189 -1.621 1.00 0.63 H new ATOM 0 HG CYS A 33 9.343 3.361 -2.991 1.00 0.62 H new ATOM 441 N LEU A 34 13.213 0.778 -2.196 1.00 0.55 N ATOM 442 CA LEU A 34 14.423 0.447 -2.949 1.00 0.69 C ATOM 443 C LEU A 34 15.197 -0.702 -2.308 1.00 0.81 C ATOM 444 O LEU A 34 16.155 -1.213 -2.892 1.00 0.97 O ATOM 445 CB LEU A 34 15.325 1.678 -3.085 1.00 0.69 C ATOM 446 CG LEU A 34 15.089 2.534 -4.334 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.611 2.775 -4.561 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.817 3.860 -4.211 1.00 1.14 C ATOM 0 H LEU A 34 13.304 1.597 -1.595 1.00 0.55 H new ATOM 0 HA LEU A 34 14.108 0.122 -3.941 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.189 2.306 -2.204 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.364 1.348 -3.083 1.00 0.69 H new ATOM 0 HG LEU A 34 15.482 1.989 -5.192 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.475 3.385 -5.454 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.103 1.820 -4.693 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.190 3.294 -3.700 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.640 4.457 -5.106 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.449 4.398 -3.337 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.886 3.679 -4.101 1.00 1.14 H new ATOM 460 N LEU A 35 14.783 -1.117 -1.118 1.00 0.82 N ATOM 461 CA LEU A 35 15.474 -2.190 -0.411 1.00 1.01 C ATOM 462 C LEU A 35 15.114 -3.553 -0.991 1.00 1.17 C ATOM 463 O LEU A 35 15.888 -4.504 -0.893 1.00 1.41 O ATOM 464 CB LEU A 35 15.147 -2.152 1.083 1.00 1.08 C ATOM 465 CG LEU A 35 15.632 -0.903 1.821 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.198 -0.948 3.277 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.146 -0.778 1.720 1.00 1.20 C ATOM 0 H LEU A 35 13.978 -0.731 -0.624 1.00 0.82 H new ATOM 0 HA LEU A 35 16.545 -2.035 -0.540 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.067 -2.231 1.205 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.586 -3.029 1.558 1.00 1.08 H new ATOM 0 HG LEU A 35 15.183 -0.027 1.352 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.550 -0.053 3.789 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.110 -0.993 3.331 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.622 -1.831 3.756 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.473 0.116 2.251 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.614 -1.656 2.165 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.436 -0.704 0.672 1.00 1.20 H new ATOM 653 N LYS A 48 8.260 -1.286 3.002 1.00 0.93 N ATOM 654 CA LYS A 48 7.091 -1.044 2.180 1.00 0.80 C ATOM 655 C LYS A 48 7.186 0.316 1.516 1.00 0.65 C ATOM 656 O LYS A 48 7.574 1.302 2.145 1.00 0.71 O ATOM 657 CB LYS A 48 5.823 -1.115 3.031 1.00 1.03 C ATOM 658 CG LYS A 48 5.630 -2.452 3.732 1.00 1.44 C ATOM 659 CD LYS A 48 4.370 -2.471 4.584 1.00 1.97 C ATOM 660 CE LYS A 48 4.439 -1.472 5.728 1.00 2.35 C ATOM 661 NZ LYS A 48 3.250 -1.556 6.615 1.00 2.76 N ATOM 0 HA LYS A 48 7.046 -1.813 1.409 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.854 -0.323 3.780 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.959 -0.920 2.396 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.577 -3.247 2.988 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.496 -2.660 4.360 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.506 -2.246 3.958 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.220 -3.473 4.986 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.341 -1.653 6.313 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.519 -0.463 5.323 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.338 -0.858 7.381 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 2.391 -1.358 6.064 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 3.188 -2.511 7.022 1.00 2.76 H new ATOM 675 N CYS A 49 6.863 0.348 0.233 1.00 0.54 N ATOM 676 CA CYS A 49 6.807 1.588 -0.519 1.00 0.48 C ATOM 677 C CYS A 49 5.885 2.579 0.176 1.00 0.49 C ATOM 678 O CYS A 49 4.714 2.294 0.423 1.00 0.51 O ATOM 679 CB CYS A 49 6.349 1.288 -1.949 1.00 0.45 C ATOM 680 SG CYS A 49 6.170 2.729 -3.024 1.00 0.57 S ATOM 0 H CYS A 49 6.633 -0.482 -0.313 1.00 0.54 H new ATOM 0 HA CYS A 49 7.796 2.044 -0.566 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.063 0.602 -2.405 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.392 0.768 -1.904 1.00 0.45 H new ATOM 0 HG CYS A 49 6.986 3.664 -2.637 1.00 0.57 H new ATOM 685 N GLU A 50 6.437 3.738 0.497 1.00 0.56 N ATOM 686 CA GLU A 50 5.733 4.752 1.265 1.00 0.66 C ATOM 687 C GLU A 50 4.532 5.301 0.503 1.00 0.61 C ATOM 688 O GLU A 50 3.617 5.863 1.096 1.00 0.71 O ATOM 689 CB GLU A 50 6.720 5.856 1.642 1.00 0.83 C ATOM 690 CG GLU A 50 7.838 5.341 2.537 1.00 0.95 C ATOM 691 CD GLU A 50 9.074 6.215 2.527 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.076 7.260 3.207 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.058 5.842 1.851 1.00 1.91 O ATOM 0 H GLU A 50 7.386 4.002 0.232 1.00 0.56 H new ATOM 0 HA GLU A 50 5.334 4.304 2.175 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.149 6.283 0.736 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.188 6.659 2.152 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.467 5.263 3.559 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.112 4.335 2.219 1.00 0.95 H new ATOM 700 N ARG A 51 4.534 5.126 -0.811 1.00 0.56 N ATOM 701 CA ARG A 51 3.381 5.488 -1.621 1.00 0.61 C ATOM 702 C ARG A 51 2.586 4.247 -2.011 1.00 0.53 C ATOM 703 O ARG A 51 2.066 4.143 -3.119 1.00 0.65 O ATOM 704 CB ARG A 51 3.806 6.285 -2.852 1.00 0.74 C ATOM 705 CG ARG A 51 4.458 7.612 -2.497 1.00 0.90 C ATOM 706 CD ARG A 51 3.509 8.510 -1.718 1.00 1.18 C ATOM 707 NE ARG A 51 4.129 9.779 -1.350 1.00 1.63 N ATOM 708 CZ ARG A 51 3.450 10.899 -1.106 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.127 10.924 -1.229 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.094 12.000 -0.748 1.00 3.10 N ATOM 0 H ARG A 51 5.317 4.737 -1.336 1.00 0.56 H new ATOM 0 HA ARG A 51 2.731 6.128 -1.023 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.502 5.689 -3.442 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.934 6.470 -3.479 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.356 7.431 -1.906 1.00 0.90 H new ATOM 0 HG3 ARG A 51 4.774 8.119 -3.409 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.619 8.703 -2.318 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.180 7.993 -0.816 1.00 1.18 H new ATOM 0 HE ARG A 51 5.146 9.810 -1.275 1.00 1.63 H new ATOM 0 HH11 ARG A 51 1.625 10.082 -1.512 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.613 11.785 -1.041 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.110 11.990 -0.659 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.574 12.857 -0.561 1.00 3.10 H new ATOM 724 N ARG A 52 2.534 3.291 -1.096 1.00 0.44 N ATOM 725 CA ARG A 52 1.619 2.164 -1.207 1.00 0.47 C ATOM 726 C ARG A 52 0.567 2.249 -0.117 1.00 0.47 C ATOM 727 O ARG A 52 -0.565 1.801 -0.284 1.00 0.63 O ATOM 728 CB ARG A 52 2.366 0.830 -1.126 1.00 0.55 C ATOM 729 CG ARG A 52 2.781 0.278 -2.482 1.00 0.65 C ATOM 730 CD ARG A 52 1.697 -0.619 -3.064 1.00 0.85 C ATOM 731 NE ARG A 52 0.383 0.020 -3.053 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.770 -0.632 -2.916 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.788 -1.957 -2.804 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.906 0.050 -2.900 1.00 1.74 N ATOM 0 H ARG A 52 3.120 3.273 -0.261 1.00 0.44 H new ATOM 0 HA ARG A 52 1.133 2.211 -2.181 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.255 0.958 -0.508 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.732 0.099 -0.624 1.00 0.55 H new ATOM 0 HG2 ARG A 52 2.982 1.102 -3.167 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.708 -0.286 -2.380 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.960 -0.886 -4.088 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.652 -1.547 -2.494 1.00 0.85 H new ATOM 0 HE ARG A 52 0.346 1.034 -3.157 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.086 -2.482 -2.823 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.676 -2.448 -2.699 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.892 1.066 -2.992 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.794 -0.441 -2.796 1.00 1.74 H new ATOM 748 N ARG A 53 0.956 2.848 0.996 1.00 0.47 N ATOM 749 CA ARG A 53 0.032 3.102 2.087 1.00 0.53 C ATOM 750 C ARG A 53 -0.777 4.356 1.785 1.00 0.44 C ATOM 751 O ARG A 53 -0.225 5.427 1.526 1.00 0.45 O ATOM 752 CB ARG A 53 0.774 3.229 3.424 1.00 0.68 C ATOM 753 CG ARG A 53 1.856 4.297 3.449 1.00 1.16 C ATOM 754 CD ARG A 53 2.541 4.345 4.803 1.00 1.17 C ATOM 755 NE ARG A 53 3.594 5.356 4.859 1.00 1.68 N ATOM 756 CZ ARG A 53 4.440 5.488 5.879 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.337 4.689 6.934 1.00 1.82 N ATOM 758 NH2 ARG A 53 5.380 6.423 5.848 1.00 2.90 N ATOM 0 H ARG A 53 1.909 3.168 1.167 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.649 2.256 2.178 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.049 3.447 4.208 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.226 2.267 3.667 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.592 4.092 2.672 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.418 5.269 3.224 1.00 1.16 H new ATOM 0 HD2 ARG A 53 1.800 4.553 5.575 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.968 3.367 5.026 1.00 1.17 H new ATOM 0 HE ARG A 53 3.687 5.998 4.072 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.610 3.974 6.963 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.985 4.790 7.715 1.00 1.82 H new ATOM 0 HH21 ARG A 53 5.456 7.043 5.042 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.027 6.522 6.630 1.00 2.90 H new ATOM 772 N CYS A 54 -2.088 4.186 1.765 1.00 0.46 N ATOM 773 CA CYS A 54 -3.018 5.249 1.425 1.00 0.46 C ATOM 774 C CYS A 54 -2.790 6.505 2.269 1.00 0.52 C ATOM 775 O CYS A 54 -2.672 6.433 3.490 1.00 0.69 O ATOM 776 CB CYS A 54 -4.444 4.742 1.605 1.00 0.59 C ATOM 777 SG CYS A 54 -5.719 5.930 1.149 1.00 0.64 S ATOM 0 H CYS A 54 -2.540 3.299 1.986 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.849 5.529 0.385 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.574 3.840 1.007 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.586 4.457 2.647 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.873 5.333 1.105 1.00 0.64 H new ATOM 782 N LEU A 55 -2.740 7.654 1.599 1.00 0.51 N ATOM 783 CA LEU A 55 -2.610 8.944 2.277 1.00 0.64 C ATOM 784 C LEU A 55 -3.956 9.379 2.859 1.00 0.78 C ATOM 785 O LEU A 55 -4.060 10.405 3.532 1.00 0.97 O ATOM 786 CB LEU A 55 -2.099 10.023 1.307 1.00 0.72 C ATOM 787 CG LEU A 55 -0.672 9.841 0.764 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.310 9.578 1.895 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.608 8.731 -0.279 1.00 1.07 C ATOM 0 H LEU A 55 -2.788 7.719 0.582 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.889 8.826 3.086 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.783 10.070 0.459 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.151 10.987 1.812 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.386 10.771 0.273 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.312 9.453 1.485 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.303 10.421 2.586 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.019 8.671 2.426 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.415 8.630 -0.641 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.928 7.791 0.170 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.265 8.977 -1.113 1.00 1.07 H new ATOM 801 N ARG A 56 -4.979 8.585 2.583 1.00 0.86 N ATOM 802 CA ARG A 56 -6.338 8.862 3.022 1.00 1.10 C ATOM 803 C ARG A 56 -7.020 7.568 3.440 1.00 1.27 C ATOM 804 O ARG A 56 -8.036 7.186 2.856 1.00 1.87 O ATOM 805 CB ARG A 56 -7.143 9.505 1.889 1.00 1.24 C ATOM 806 CG ARG A 56 -6.990 11.011 1.773 1.00 1.28 C ATOM 807 CD ARG A 56 -7.686 11.538 0.526 1.00 1.54 C ATOM 808 NE ARG A 56 -9.005 10.930 0.331 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.609 10.821 -0.854 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.056 11.353 -1.938 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.773 10.189 -0.950 1.00 3.38 N ATOM 0 H ARG A 56 -4.889 7.724 2.044 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.294 9.548 3.868 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.842 9.050 0.945 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.198 9.271 2.034 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -7.409 11.491 2.657 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.932 11.271 1.740 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.794 12.620 0.602 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.064 11.340 -0.347 1.00 1.54 H new ATOM 0 HE ARG A 56 -9.491 10.568 1.151 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.166 11.847 -1.867 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.521 11.268 -2.842 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -11.205 9.787 -0.118 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.235 10.106 -1.856 1.00 3.38 H new ATOM 825 N ILE A 57 -6.438 6.873 4.414 1.00 1.08 N ATOM 826 CA ILE A 57 -6.988 5.602 4.870 1.00 1.25 C ATOM 827 C ILE A 57 -8.428 5.799 5.324 1.00 1.56 C ATOM 828 O ILE A 57 -8.694 6.473 6.322 1.00 1.90 O ATOM 829 CB ILE A 57 -6.152 4.985 6.012 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.695 4.818 5.571 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.736 3.641 6.428 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.787 4.275 6.653 1.00 2.03 C ATOM 0 H ILE A 57 -5.591 7.167 4.900 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.957 4.906 4.031 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.182 5.657 6.869 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.660 4.149 4.711 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.313 5.783 5.240 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.137 3.218 7.234 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.761 3.781 6.773 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.729 2.962 5.575 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.772 4.185 6.265 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.791 4.954 7.506 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.143 3.294 6.969 1.00 2.03 H new