USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 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 -40:sc= 0.26 USER MOD Set 1.2: A 30 CYS SG : rot 42:sc= 1.41 USER MOD Set 1.3: A 33 CYS SG : rot -108:sc= 1.89 USER MOD Set 1.4: A 49 CYS SG : rot 26:sc=-0.00739 USER MOD Set 2.1: A 15 CYS SG : rot -52:sc= 2.24 USER MOD Set 2.2: A 18 CYS SG : rot -129:sc= 1.08 USER MOD Set 2.3: A 21 CYS SG : rot 85:sc= 0.646 USER MOD Set 2.4: A 54 CYS SG : rot 180:sc= 0.0737 USER MOD Single : A 22 GLN : amide:sc= -0.511 K(o=-0.51,f=-4.4!) 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 130:sc= 0.0662 USER MOD Single : A 48 LYS NZ :NH3+ -164:sc= -0.0386 (180deg=-0.293) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.857 3.364 0.679 1.00 1.51 N ATOM 224 CA CYS A 15 -9.790 4.339 0.127 1.00 1.58 C ATOM 225 C CYS A 15 -10.183 3.964 -1.302 1.00 1.54 C ATOM 226 O CYS A 15 -11.312 4.203 -1.734 1.00 1.81 O ATOM 227 CB CYS A 15 -9.189 5.751 0.157 1.00 1.49 C ATOM 228 SG CYS A 15 -8.031 6.108 -1.189 1.00 1.54 S ATOM 0 HA CYS A 15 -10.686 4.332 0.748 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.001 6.478 0.122 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.675 5.892 1.108 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.129 5.174 -1.244 1.00 1.54 H new ATOM 233 N GLY A 16 -9.235 3.374 -2.028 1.00 1.34 N ATOM 234 CA GLY A 16 -9.476 2.962 -3.399 1.00 1.36 C ATOM 235 C GLY A 16 -9.483 4.122 -4.379 1.00 1.23 C ATOM 236 O GLY A 16 -9.695 3.923 -5.571 1.00 1.31 O ATOM 0 H GLY A 16 -8.296 3.173 -1.685 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.709 2.247 -3.697 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.433 2.443 -3.453 1.00 1.36 H new ATOM 240 N GLU A 17 -9.236 5.330 -3.885 1.00 1.13 N ATOM 241 CA GLU A 17 -9.310 6.522 -4.723 1.00 1.11 C ATOM 242 C GLU A 17 -7.942 7.175 -4.918 1.00 0.93 C ATOM 243 O GLU A 17 -7.644 7.677 -6.000 1.00 0.95 O ATOM 244 CB GLU A 17 -10.275 7.542 -4.113 1.00 1.32 C ATOM 245 CG GLU A 17 -11.707 7.049 -3.994 1.00 1.55 C ATOM 246 CD GLU A 17 -12.638 8.113 -3.452 1.00 2.06 C ATOM 247 OE1 GLU A 17 -13.157 8.920 -4.255 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.867 8.141 -2.222 1.00 2.66 O ATOM 0 H GLU A 17 -8.984 5.510 -2.913 1.00 1.13 H new ATOM 0 HA GLU A 17 -9.674 6.203 -5.699 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.914 7.820 -3.123 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -10.263 8.446 -4.722 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -12.060 6.725 -4.973 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.736 6.177 -3.340 1.00 1.55 H new ATOM 255 N CYS A 18 -7.109 7.173 -3.882 1.00 0.84 N ATOM 256 CA CYS A 18 -5.836 7.885 -3.948 1.00 0.76 C ATOM 257 C CYS A 18 -4.816 7.097 -4.755 1.00 0.59 C ATOM 258 O CYS A 18 -4.957 5.881 -4.914 1.00 0.55 O ATOM 259 CB CYS A 18 -5.279 8.166 -2.547 1.00 0.84 C ATOM 260 SG CYS A 18 -4.411 6.772 -1.785 1.00 1.26 S ATOM 0 H CYS A 18 -7.288 6.694 -2.999 1.00 0.84 H new ATOM 0 HA CYS A 18 -6.024 8.837 -4.444 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.596 9.014 -2.606 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -6.102 8.464 -1.897 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.882 6.568 -0.590 1.00 1.26 H new ATOM 265 N ALA A 19 -3.801 7.803 -5.250 1.00 0.62 N ATOM 266 CA ALA A 19 -2.765 7.221 -6.097 1.00 0.59 C ATOM 267 C ALA A 19 -2.270 5.887 -5.556 1.00 0.46 C ATOM 268 O ALA A 19 -2.366 4.871 -6.229 1.00 0.49 O ATOM 269 CB ALA A 19 -1.602 8.193 -6.239 1.00 0.74 C ATOM 0 H ALA A 19 -3.675 8.800 -5.073 1.00 0.62 H new ATOM 0 HA ALA A 19 -3.206 7.034 -7.076 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.833 7.751 -6.873 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.956 9.120 -6.691 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -1.183 8.406 -5.255 1.00 0.74 H new ATOM 275 N ALA A 20 -1.766 5.901 -4.328 1.00 0.37 N ATOM 276 CA ALA A 20 -1.200 4.712 -3.694 1.00 0.32 C ATOM 277 C ALA A 20 -2.134 3.503 -3.751 1.00 0.29 C ATOM 278 O ALA A 20 -1.686 2.387 -3.986 1.00 0.35 O ATOM 279 CB ALA A 20 -0.845 5.022 -2.255 1.00 0.36 C ATOM 0 H ALA A 20 -1.737 6.735 -3.742 1.00 0.37 H new ATOM 0 HA ALA A 20 -0.305 4.445 -4.256 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.423 4.134 -1.785 1.00 0.36 H new ATOM 0 HB2 ALA A 20 -0.114 5.830 -2.227 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.742 5.326 -1.716 1.00 0.36 H new ATOM 285 N CYS A 21 -3.426 3.724 -3.531 1.00 0.32 N ATOM 286 CA CYS A 21 -4.398 2.632 -3.565 1.00 0.42 C ATOM 287 C CYS A 21 -4.652 2.163 -5.002 1.00 0.47 C ATOM 288 O CYS A 21 -5.130 1.049 -5.232 1.00 0.59 O ATOM 289 CB CYS A 21 -5.710 3.058 -2.897 1.00 0.53 C ATOM 290 SG CYS A 21 -5.598 3.291 -1.099 1.00 0.64 S ATOM 0 H CYS A 21 -3.824 4.641 -3.329 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.981 1.794 -3.007 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -6.049 3.989 -3.351 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.471 2.306 -3.107 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.177 4.494 -0.843 1.00 0.64 H new ATOM 295 N GLN A 22 -4.332 3.019 -5.963 1.00 0.49 N ATOM 296 CA GLN A 22 -4.491 2.691 -7.376 1.00 0.62 C ATOM 297 C GLN A 22 -3.225 2.024 -7.919 1.00 0.56 C ATOM 298 O GLN A 22 -3.288 1.197 -8.830 1.00 0.63 O ATOM 299 CB GLN A 22 -4.802 3.955 -8.187 1.00 0.78 C ATOM 300 CG GLN A 22 -6.068 4.687 -7.755 1.00 0.91 C ATOM 301 CD GLN A 22 -7.350 3.970 -8.150 1.00 1.45 C ATOM 302 OE1 GLN A 22 -7.394 2.745 -8.252 1.00 2.02 O ATOM 303 NE2 GLN A 22 -8.406 4.739 -8.379 1.00 1.87 N ATOM 0 H GLN A 22 -3.958 3.952 -5.789 1.00 0.49 H new ATOM 0 HA GLN A 22 -5.324 1.995 -7.472 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.957 4.639 -8.108 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.895 3.683 -9.238 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.052 4.816 -6.673 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -6.069 5.684 -8.195 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -8.330 5.752 -8.284 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -9.294 4.318 -8.650 1.00 1.87 H new ATOM 312 N VAL A 23 -2.075 2.404 -7.368 1.00 0.48 N ATOM 313 CA VAL A 23 -0.792 1.851 -7.788 1.00 0.48 C ATOM 314 C VAL A 23 -0.600 0.449 -7.211 1.00 0.49 C ATOM 315 O VAL A 23 -1.029 0.168 -6.093 1.00 0.85 O ATOM 316 CB VAL A 23 0.382 2.748 -7.333 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.682 2.289 -7.955 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.127 4.206 -7.673 1.00 0.55 C ATOM 0 H VAL A 23 -2.007 3.098 -6.624 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.798 1.803 -8.877 1.00 0.48 H new ATOM 0 HB VAL A 23 0.461 2.659 -6.250 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.494 2.935 -7.620 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.887 1.262 -7.653 1.00 0.57 H new ATOM 0 HG13 VAL A 23 1.603 2.339 -9.041 1.00 0.57 H new ATOM 0 HG21 VAL A 23 0.971 4.810 -7.340 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.007 4.313 -8.751 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.781 4.543 -7.172 1.00 0.55 H new ATOM 328 N THR A 24 0.031 -0.432 -7.975 1.00 0.51 N ATOM 329 CA THR A 24 0.254 -1.799 -7.524 1.00 0.58 C ATOM 330 C THR A 24 1.723 -2.053 -7.190 1.00 0.54 C ATOM 331 O THR A 24 2.044 -2.930 -6.388 1.00 0.65 O ATOM 332 CB THR A 24 -0.207 -2.815 -8.587 1.00 0.73 C ATOM 333 OG1 THR A 24 0.369 -2.494 -9.860 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.721 -2.830 -8.701 1.00 1.29 C ATOM 0 H THR A 24 0.396 -0.226 -8.905 1.00 0.51 H new ATOM 0 HA THR A 24 -0.337 -1.930 -6.618 1.00 0.58 H new ATOM 0 HB THR A 24 0.129 -3.805 -8.277 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.071 -3.147 -10.528 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.022 -3.555 -9.458 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.155 -3.107 -7.740 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.074 -1.839 -8.987 1.00 1.29 H new ATOM 342 N GLU A 25 2.613 -1.284 -7.799 1.00 0.52 N ATOM 343 CA GLU A 25 4.046 -1.502 -7.632 1.00 0.58 C ATOM 344 C GLU A 25 4.678 -0.409 -6.787 1.00 0.53 C ATOM 345 O GLU A 25 4.139 0.689 -6.655 1.00 0.61 O ATOM 346 CB GLU A 25 4.733 -1.543 -8.993 1.00 0.75 C ATOM 347 CG GLU A 25 4.079 -2.506 -9.965 1.00 0.99 C ATOM 348 CD GLU A 25 4.718 -2.485 -11.333 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.333 -1.637 -12.162 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.616 -3.310 -11.583 1.00 1.72 O ATOM 0 H GLU A 25 2.372 -0.505 -8.412 1.00 0.52 H new ATOM 0 HA GLU A 25 4.177 -2.456 -7.121 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.729 -0.542 -9.425 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.777 -1.827 -8.857 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.134 -3.516 -9.560 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.022 -2.257 -10.059 1.00 0.99 H new ATOM 357 N ASP A 26 5.820 -0.726 -6.202 1.00 0.52 N ATOM 358 CA ASP A 26 6.587 0.243 -5.448 1.00 0.58 C ATOM 359 C ASP A 26 7.195 1.279 -6.388 1.00 0.47 C ATOM 360 O ASP A 26 7.595 0.961 -7.507 1.00 0.51 O ATOM 361 CB ASP A 26 7.684 -0.447 -4.642 1.00 0.76 C ATOM 362 CG ASP A 26 8.830 -0.950 -5.495 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.751 -2.091 -5.996 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.816 -0.205 -5.657 1.00 1.08 O ATOM 0 H ASP A 26 6.237 -1.656 -6.237 1.00 0.52 H new ATOM 0 HA ASP A 26 5.916 0.748 -4.753 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.072 0.250 -3.899 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.251 -1.286 -4.097 1.00 0.76 H new ATOM 369 N CYS A 27 7.229 2.525 -5.927 1.00 0.45 N ATOM 370 CA CYS A 27 7.657 3.651 -6.747 1.00 0.51 C ATOM 371 C CYS A 27 9.129 3.562 -7.163 1.00 0.52 C ATOM 372 O CYS A 27 9.538 4.182 -8.142 1.00 0.64 O ATOM 373 CB CYS A 27 7.420 4.969 -6.011 1.00 0.60 C ATOM 374 SG CYS A 27 8.738 5.426 -4.860 1.00 0.99 S ATOM 0 H CYS A 27 6.961 2.782 -4.977 1.00 0.45 H new ATOM 0 HA CYS A 27 7.055 3.614 -7.655 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.303 5.766 -6.745 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.481 4.901 -5.462 1.00 0.60 H new ATOM 0 HG CYS A 27 9.154 4.366 -4.234 1.00 0.99 H new ATOM 379 N GLY A 28 9.918 2.800 -6.408 1.00 0.47 N ATOM 380 CA GLY A 28 11.341 2.696 -6.679 1.00 0.61 C ATOM 381 C GLY A 28 12.124 3.948 -6.300 1.00 0.70 C ATOM 382 O GLY A 28 13.221 4.170 -6.815 1.00 0.88 O ATOM 0 H GLY A 28 9.595 2.251 -5.611 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.746 1.844 -6.132 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.487 2.493 -7.740 1.00 0.61 H new ATOM 386 N ALA A 29 11.568 4.776 -5.413 1.00 0.65 N ATOM 387 CA ALA A 29 12.252 5.994 -4.975 1.00 0.81 C ATOM 388 C ALA A 29 12.236 6.188 -3.448 1.00 0.73 C ATOM 389 O ALA A 29 12.517 7.284 -2.962 1.00 0.96 O ATOM 390 CB ALA A 29 11.647 7.209 -5.666 1.00 1.05 C ATOM 0 H ALA A 29 10.653 4.627 -4.987 1.00 0.65 H new ATOM 0 HA ALA A 29 13.298 5.884 -5.261 1.00 0.81 H new ATOM 0 HB1 ALA A 29 12.162 8.110 -5.334 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.756 7.105 -6.746 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.589 7.282 -5.414 1.00 1.05 H new ATOM 396 N CYS A 30 11.913 5.146 -2.684 1.00 0.53 N ATOM 397 CA CYS A 30 12.004 5.232 -1.225 1.00 0.54 C ATOM 398 C CYS A 30 13.157 4.367 -0.754 1.00 0.47 C ATOM 399 O CYS A 30 13.360 3.279 -1.285 1.00 0.45 O ATOM 400 CB CYS A 30 10.737 4.723 -0.532 1.00 0.67 C ATOM 401 SG CYS A 30 9.179 5.319 -1.204 1.00 0.78 S ATOM 0 H CYS A 30 11.591 4.246 -3.041 1.00 0.53 H new ATOM 0 HA CYS A 30 12.145 6.282 -0.970 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.736 3.634 -0.575 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.786 5.001 0.521 1.00 0.67 H new ATOM 0 HG CYS A 30 9.231 5.301 -2.503 1.00 0.78 H new ATOM 406 N SER A 31 13.888 4.837 0.245 1.00 0.63 N ATOM 407 CA SER A 31 14.928 4.037 0.885 1.00 0.74 C ATOM 408 C SER A 31 14.386 2.657 1.276 1.00 0.66 C ATOM 409 O SER A 31 15.136 1.685 1.374 1.00 0.74 O ATOM 410 CB SER A 31 15.461 4.770 2.120 1.00 1.00 C ATOM 411 OG SER A 31 16.576 4.099 2.679 1.00 1.64 O ATOM 0 H SER A 31 13.781 5.774 0.634 1.00 0.63 H new ATOM 0 HA SER A 31 15.744 3.893 0.177 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.746 5.786 1.847 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.671 4.850 2.867 1.00 1.00 H new ATOM 0 HG SER A 31 16.894 4.592 3.464 1.00 1.64 H new ATOM 417 N THR A 32 13.072 2.588 1.486 1.00 0.59 N ATOM 418 CA THR A 32 12.389 1.361 1.805 1.00 0.62 C ATOM 419 C THR A 32 12.181 0.486 0.567 1.00 0.56 C ATOM 420 O THR A 32 12.621 -0.661 0.529 1.00 0.69 O ATOM 421 CB THR A 32 11.026 1.699 2.409 1.00 0.69 C ATOM 422 OG1 THR A 32 10.669 3.044 2.055 1.00 1.07 O ATOM 423 CG2 THR A 32 11.025 1.534 3.919 1.00 0.90 C ATOM 0 H THR A 32 12.456 3.399 1.436 1.00 0.59 H new ATOM 0 HA THR A 32 13.004 0.804 2.511 1.00 0.62 H new ATOM 0 HB THR A 32 10.290 1.004 2.005 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.761 3.055 1.688 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.039 1.783 4.312 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.266 0.502 4.172 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.769 2.199 4.358 1.00 0.90 H new ATOM 431 N CYS A 33 11.506 1.027 -0.449 1.00 0.43 N ATOM 432 CA CYS A 33 11.174 0.241 -1.629 1.00 0.53 C ATOM 433 C CYS A 33 12.422 -0.093 -2.459 1.00 0.58 C ATOM 434 O CYS A 33 12.391 -0.989 -3.301 1.00 0.70 O ATOM 435 CB CYS A 33 10.075 0.923 -2.471 1.00 0.63 C ATOM 436 SG CYS A 33 10.493 2.516 -3.230 1.00 0.62 S ATOM 0 H CYS A 33 11.184 1.994 -0.475 1.00 0.43 H new ATOM 0 HA CYS A 33 10.765 -0.709 -1.286 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.780 0.236 -3.264 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.202 1.069 -1.835 1.00 0.63 H new ATOM 0 HG CYS A 33 9.863 3.470 -2.611 1.00 0.62 H new ATOM 441 N LEU A 34 13.529 0.602 -2.184 1.00 0.55 N ATOM 442 CA LEU A 34 14.811 0.310 -2.834 1.00 0.69 C ATOM 443 C LEU A 34 15.444 -0.961 -2.277 1.00 0.81 C ATOM 444 O LEU A 34 16.401 -1.486 -2.847 1.00 0.97 O ATOM 445 CB LEU A 34 15.792 1.478 -2.670 1.00 0.69 C ATOM 446 CG LEU A 34 15.781 2.526 -3.791 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.378 3.021 -4.071 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.688 3.693 -3.431 1.00 1.14 C ATOM 0 H LEU A 34 13.564 1.371 -1.515 1.00 0.55 H new ATOM 0 HA LEU A 34 14.602 0.163 -3.894 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.574 1.980 -1.727 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.800 1.072 -2.589 1.00 0.69 H new ATOM 0 HG LEU A 34 16.156 2.050 -4.697 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.406 3.762 -4.870 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.751 2.183 -4.375 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.966 3.475 -3.170 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.671 4.429 -4.235 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.337 4.155 -2.508 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.707 3.332 -3.291 1.00 1.14 H new ATOM 460 N LEU A 35 14.908 -1.455 -1.168 1.00 0.82 N ATOM 461 CA LEU A 35 15.435 -2.657 -0.537 1.00 1.01 C ATOM 462 C LEU A 35 14.991 -3.896 -1.299 1.00 1.17 C ATOM 463 O LEU A 35 15.695 -4.904 -1.296 1.00 1.41 O ATOM 464 CB LEU A 35 14.972 -2.746 0.921 1.00 1.08 C ATOM 465 CG LEU A 35 15.426 -1.596 1.824 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.843 -1.755 3.220 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.945 -1.530 1.886 1.00 1.20 C ATOM 0 H LEU A 35 14.109 -1.042 -0.688 1.00 0.82 H new ATOM 0 HA LEU A 35 16.523 -2.603 -0.557 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.883 -2.790 0.937 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.335 -3.683 1.344 1.00 1.08 H new ATOM 0 HG LEU A 35 15.060 -0.661 1.400 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.175 -0.929 3.849 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.755 -1.752 3.162 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.181 -2.698 3.650 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.247 -0.706 2.533 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.334 -2.467 2.286 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.343 -1.370 0.884 1.00 1.20 H new ATOM 653 N LYS A 48 8.258 -1.062 3.431 1.00 0.93 N ATOM 654 CA LYS A 48 7.527 -0.981 2.180 1.00 0.80 C ATOM 655 C LYS A 48 7.563 0.432 1.631 1.00 0.65 C ATOM 656 O LYS A 48 7.842 1.387 2.354 1.00 0.71 O ATOM 657 CB LYS A 48 6.067 -1.406 2.366 1.00 1.03 C ATOM 658 CG LYS A 48 5.862 -2.901 2.544 1.00 1.44 C ATOM 659 CD LYS A 48 4.383 -3.247 2.617 1.00 1.97 C ATOM 660 CE LYS A 48 4.156 -4.749 2.680 1.00 2.35 C ATOM 661 NZ LYS A 48 4.666 -5.444 1.467 1.00 2.76 N ATOM 0 HA LYS A 48 8.009 -1.659 1.476 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.660 -0.891 3.236 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.493 -1.074 1.501 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.323 -3.436 1.713 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.362 -3.234 3.454 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.943 -2.776 3.496 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.871 -2.838 1.746 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.650 -5.153 3.563 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.090 -4.950 2.791 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.261 -6.401 1.419 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.391 -4.909 0.619 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.703 -5.509 1.514 1.00 2.76 H new ATOM 675 N CYS A 49 7.302 0.538 0.337 1.00 0.54 N ATOM 676 CA CYS A 49 7.213 1.816 -0.347 1.00 0.48 C ATOM 677 C CYS A 49 6.227 2.737 0.370 1.00 0.49 C ATOM 678 O CYS A 49 5.021 2.500 0.348 1.00 0.51 O ATOM 679 CB CYS A 49 6.766 1.569 -1.791 1.00 0.45 C ATOM 680 SG CYS A 49 6.699 3.033 -2.851 1.00 0.57 S ATOM 0 H CYS A 49 7.145 -0.266 -0.271 1.00 0.54 H new ATOM 0 HA CYS A 49 8.188 2.304 -0.344 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.445 0.846 -2.244 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.777 1.110 -1.773 1.00 0.45 H new ATOM 0 HG CYS A 49 7.535 3.926 -2.411 1.00 0.57 H new ATOM 685 N GLU A 50 6.748 3.793 0.989 1.00 0.56 N ATOM 686 CA GLU A 50 5.928 4.728 1.757 1.00 0.66 C ATOM 687 C GLU A 50 4.927 5.460 0.869 1.00 0.61 C ATOM 688 O GLU A 50 3.990 6.090 1.355 1.00 0.71 O ATOM 689 CB GLU A 50 6.819 5.732 2.483 1.00 0.83 C ATOM 690 CG GLU A 50 7.809 5.079 3.432 1.00 0.95 C ATOM 691 CD GLU A 50 8.715 6.084 4.106 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.612 6.635 3.431 1.00 1.91 O ATOM 693 OE2 GLU A 50 8.532 6.333 5.316 1.00 1.80 O ATOM 0 H GLU A 50 7.741 4.024 0.974 1.00 0.56 H new ATOM 0 HA GLU A 50 5.362 4.151 2.489 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.366 6.321 1.747 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.192 6.425 3.043 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.264 4.519 4.192 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.416 4.360 2.881 1.00 0.95 H new ATOM 700 N ARG A 51 5.117 5.348 -0.434 1.00 0.56 N ATOM 701 CA ARG A 51 4.226 5.974 -1.393 1.00 0.61 C ATOM 702 C ARG A 51 3.051 5.071 -1.713 1.00 0.53 C ATOM 703 O ARG A 51 2.176 5.437 -2.493 1.00 0.65 O ATOM 704 CB ARG A 51 4.981 6.307 -2.671 1.00 0.74 C ATOM 705 CG ARG A 51 6.036 7.382 -2.474 1.00 0.90 C ATOM 706 CD ARG A 51 5.407 8.729 -2.146 1.00 1.18 C ATOM 707 NE ARG A 51 4.493 9.176 -3.195 1.00 1.63 N ATOM 708 CZ ARG A 51 3.556 10.106 -3.022 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.397 10.685 -1.839 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.775 10.458 -4.034 1.00 3.10 N ATOM 0 H ARG A 51 5.886 4.825 -0.854 1.00 0.56 H new ATOM 0 HA ARG A 51 3.844 6.893 -0.949 1.00 0.61 H new ATOM 0 HB2 ARG A 51 5.458 5.403 -3.051 1.00 0.74 H new ATOM 0 HB3 ARG A 51 4.272 6.637 -3.430 1.00 0.74 H new ATOM 0 HG2 ARG A 51 6.710 7.088 -1.669 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.639 7.471 -3.378 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.868 8.657 -1.202 1.00 1.18 H new ATOM 0 HD3 ARG A 51 6.192 9.472 -2.009 1.00 1.18 H new ATOM 0 HE ARG A 51 4.578 8.749 -4.117 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.994 10.418 -1.056 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.678 11.397 -1.712 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.892 10.016 -4.946 1.00 3.10 H new ATOM 0 HH22 ARG A 51 2.057 11.171 -3.901 1.00 3.10 H new ATOM 724 N ARG A 52 3.041 3.888 -1.121 1.00 0.44 N ATOM 725 CA ARG A 52 1.933 2.969 -1.299 1.00 0.47 C ATOM 726 C ARG A 52 1.056 2.991 -0.061 1.00 0.47 C ATOM 727 O ARG A 52 0.050 2.288 0.029 1.00 0.63 O ATOM 728 CB ARG A 52 2.434 1.558 -1.597 1.00 0.55 C ATOM 729 CG ARG A 52 3.285 1.471 -2.859 1.00 0.65 C ATOM 730 CD ARG A 52 2.497 1.777 -4.128 1.00 0.85 C ATOM 731 NE ARG A 52 2.335 3.219 -4.344 1.00 0.91 N ATOM 732 CZ ARG A 52 3.040 3.935 -5.222 1.00 1.41 C ATOM 733 NH1 ARG A 52 3.915 3.344 -6.025 1.00 1.79 N ATOM 734 NH2 ARG A 52 2.855 5.247 -5.303 1.00 1.74 N ATOM 0 H ARG A 52 3.786 3.544 -0.515 1.00 0.44 H new ATOM 0 HA ARG A 52 1.340 3.287 -2.156 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.018 1.201 -0.749 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.578 0.890 -1.698 1.00 0.55 H new ATOM 0 HG2 ARG A 52 4.119 2.169 -2.778 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.712 0.471 -2.935 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.007 1.338 -4.985 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.515 1.308 -4.066 1.00 0.85 H new ATOM 0 HE ARG A 52 1.636 3.708 -3.785 1.00 0.91 H new ATOM 0 HH11 ARG A 52 4.053 2.335 -5.974 1.00 1.79 H new ATOM 0 HH12 ARG A 52 4.450 3.899 -6.693 1.00 1.79 H new ATOM 0 HH21 ARG A 52 2.176 5.705 -4.695 1.00 1.74 H new ATOM 0 HH22 ARG A 52 3.392 5.797 -5.973 1.00 1.74 H new ATOM 748 N ARG A 53 1.454 3.826 0.890 1.00 0.47 N ATOM 749 CA ARG A 53 0.628 4.120 2.041 1.00 0.53 C ATOM 750 C ARG A 53 -0.410 5.147 1.631 1.00 0.44 C ATOM 751 O ARG A 53 -0.063 6.188 1.072 1.00 0.45 O ATOM 752 CB ARG A 53 1.470 4.667 3.196 1.00 0.68 C ATOM 753 CG ARG A 53 2.588 3.737 3.645 1.00 1.16 C ATOM 754 CD ARG A 53 3.275 4.272 4.890 1.00 1.17 C ATOM 755 NE ARG A 53 2.350 4.351 6.018 1.00 1.68 N ATOM 756 CZ ARG A 53 2.458 5.218 7.026 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.459 6.092 7.063 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.556 5.213 7.999 1.00 2.90 N ATOM 0 H ARG A 53 2.351 4.312 0.881 1.00 0.47 H new ATOM 0 HA ARG A 53 0.147 3.204 2.384 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.904 5.621 2.895 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.816 4.868 4.045 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.182 2.746 3.847 1.00 1.16 H new ATOM 0 HG3 ARG A 53 3.317 3.625 2.843 1.00 1.16 H new ATOM 0 HD2 ARG A 53 4.114 3.626 5.150 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.685 5.261 4.684 1.00 1.17 H new ATOM 0 HE ARG A 53 1.567 3.698 6.036 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.154 6.104 6.316 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.532 6.751 7.838 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.783 4.548 7.975 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.635 5.874 8.771 1.00 2.90 H new ATOM 772 N CYS A 54 -1.669 4.825 1.890 1.00 0.46 N ATOM 773 CA CYS A 54 -2.806 5.638 1.471 1.00 0.46 C ATOM 774 C CYS A 54 -2.576 7.128 1.738 1.00 0.52 C ATOM 775 O CYS A 54 -2.448 7.555 2.885 1.00 0.69 O ATOM 776 CB CYS A 54 -4.057 5.150 2.199 1.00 0.59 C ATOM 777 SG CYS A 54 -5.598 5.908 1.646 1.00 0.64 S ATOM 0 H CYS A 54 -1.935 3.984 2.402 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.933 5.527 0.394 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.135 4.070 2.075 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.937 5.340 3.266 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.591 5.420 2.328 1.00 0.64 H new ATOM 782 N LEU A 55 -2.526 7.905 0.658 1.00 0.51 N ATOM 783 CA LEU A 55 -2.292 9.346 0.744 1.00 0.64 C ATOM 784 C LEU A 55 -3.542 10.064 1.229 1.00 0.78 C ATOM 785 O LEU A 55 -3.474 11.163 1.771 1.00 0.97 O ATOM 786 CB LEU A 55 -1.884 9.916 -0.626 1.00 0.72 C ATOM 787 CG LEU A 55 -0.469 9.579 -1.119 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.576 10.011 -0.104 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.329 8.105 -1.428 1.00 1.07 C ATOM 0 H LEU A 55 -2.645 7.558 -0.294 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.482 9.507 1.456 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.597 9.559 -1.369 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.981 11.001 -0.586 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.303 10.133 -2.043 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.570 9.762 -0.476 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.507 11.087 0.053 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.402 9.494 0.840 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.684 7.900 -1.774 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.529 7.524 -0.528 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.041 7.827 -2.205 1.00 1.07 H new ATOM 801 N ARG A 56 -4.683 9.430 1.028 1.00 0.86 N ATOM 802 CA ARG A 56 -5.958 10.004 1.390 1.00 1.10 C ATOM 803 C ARG A 56 -6.743 9.008 2.219 1.00 1.27 C ATOM 804 O ARG A 56 -7.737 8.446 1.758 1.00 1.87 O ATOM 805 CB ARG A 56 -6.745 10.369 0.136 1.00 1.24 C ATOM 806 CG ARG A 56 -6.024 11.350 -0.774 1.00 1.28 C ATOM 807 CD ARG A 56 -5.954 12.736 -0.158 1.00 1.54 C ATOM 808 NE ARG A 56 -7.281 13.301 0.072 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.498 14.508 0.588 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.473 15.287 0.919 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.741 14.933 0.765 1.00 3.38 N ATOM 0 H ARG A 56 -4.748 8.502 0.609 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.790 10.909 1.974 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.961 9.459 -0.424 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.703 10.797 0.431 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.015 10.988 -0.973 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.539 11.403 -1.733 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.413 12.686 0.787 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -5.388 13.396 -0.815 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.092 12.735 -0.179 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.517 14.960 0.778 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.642 16.212 1.314 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -9.526 14.335 0.506 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.912 15.858 1.160 1.00 3.38 H new ATOM 825 N ILE A 57 -6.245 8.743 3.415 1.00 1.08 N ATOM 826 CA ILE A 57 -6.944 7.892 4.365 1.00 1.25 C ATOM 827 C ILE A 57 -8.280 8.522 4.736 1.00 1.56 C ATOM 828 O ILE A 57 -8.356 9.382 5.616 1.00 1.90 O ATOM 829 CB ILE A 57 -6.114 7.655 5.646 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.750 7.053 5.293 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.864 6.738 6.606 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.836 6.863 6.485 1.00 2.03 C ATOM 0 H ILE A 57 -5.354 9.107 3.753 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.105 6.926 3.886 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.955 8.615 6.137 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.904 6.089 4.808 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.255 7.699 4.568 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.265 6.582 7.503 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.814 7.197 6.880 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.050 5.779 6.122 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.891 6.433 6.154 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.650 7.827 6.958 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.308 6.192 7.202 1.00 2.03 H new