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= 0.538 USER MOD Set 1.2: A 30 CYS SG : rot 47:sc= 1.52 USER MOD Set 1.3: A 33 CYS SG : rot -107:sc= 1.46 USER MOD Set 1.4: A 49 CYS SG : rot 23:sc= 0.838 USER MOD Set 2.1: A 15 CYS SG : rot 11:sc= 0.799 USER MOD Set 2.2: A 18 CYS SG : rot 175:sc= 0.451 USER MOD Set 2.3: A 21 CYS SG : rot -174:sc= 0.285 USER MOD Set 2.4: A 54 CYS SG : rot 142:sc= -1.51 USER MOD Single : A 22 GLN : amide:sc= -0.363 X(o=-0.36,f=0) USER MOD Single : A 24 THR OG1 : rot -35:sc= 0.537 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 78:sc= 1.28 USER MOD Single : A 48 LYS NZ :NH3+ 172:sc=-0.00416 (180deg=-0.0957) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.529 2.473 -1.879 1.00 1.51 N ATOM 224 CA CYS A 15 -9.755 3.201 -2.194 1.00 1.58 C ATOM 225 C CYS A 15 -9.905 3.392 -3.703 1.00 1.54 C ATOM 226 O CYS A 15 -10.999 3.641 -4.200 1.00 1.81 O ATOM 227 CB CYS A 15 -9.746 4.554 -1.491 1.00 1.49 C ATOM 228 SG CYS A 15 -8.832 4.549 0.065 1.00 1.54 S ATOM 0 HA CYS A 15 -10.605 2.617 -1.841 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.310 5.298 -2.157 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.774 4.862 -1.299 1.00 1.49 H new ATOM 0 HG CYS A 15 -8.153 3.445 0.166 1.00 1.54 H new ATOM 233 N GLY A 16 -8.791 3.293 -4.422 1.00 1.34 N ATOM 234 CA GLY A 16 -8.830 3.388 -5.866 1.00 1.36 C ATOM 235 C GLY A 16 -8.404 4.742 -6.407 1.00 1.23 C ATOM 236 O GLY A 16 -7.834 4.818 -7.492 1.00 1.31 O ATOM 0 H GLY A 16 -7.862 3.148 -4.027 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.183 2.619 -6.288 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.843 3.174 -6.207 1.00 1.36 H new ATOM 240 N GLU A 17 -8.657 5.813 -5.660 1.00 1.13 N ATOM 241 CA GLU A 17 -8.442 7.161 -6.190 1.00 1.11 C ATOM 242 C GLU A 17 -7.209 7.853 -5.604 1.00 0.93 C ATOM 243 O GLU A 17 -6.782 8.886 -6.113 1.00 0.95 O ATOM 244 CB GLU A 17 -9.676 8.027 -5.942 1.00 1.32 C ATOM 245 CG GLU A 17 -10.950 7.471 -6.554 1.00 1.55 C ATOM 246 CD GLU A 17 -12.126 8.405 -6.377 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.567 8.605 -5.224 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.604 8.965 -7.385 1.00 2.12 O ATOM 0 H GLU A 17 -9.005 5.779 -4.702 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.266 7.045 -7.259 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.819 8.139 -4.867 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.496 9.024 -6.345 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.790 7.288 -7.617 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.181 6.509 -6.096 1.00 1.55 H new ATOM 255 N CYS A 18 -6.634 7.305 -4.543 1.00 0.84 N ATOM 256 CA CYS A 18 -5.435 7.899 -3.954 1.00 0.76 C ATOM 257 C CYS A 18 -4.210 7.471 -4.746 1.00 0.59 C ATOM 258 O CYS A 18 -4.222 6.393 -5.329 1.00 0.55 O ATOM 259 CB CYS A 18 -5.282 7.457 -2.501 1.00 0.84 C ATOM 260 SG CYS A 18 -6.852 7.173 -1.669 1.00 1.26 S ATOM 0 H CYS A 18 -6.969 6.463 -4.076 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.530 8.984 -3.985 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.691 6.541 -2.468 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.723 8.217 -1.955 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.633 6.702 -0.477 1.00 1.26 H new ATOM 265 N ALA A 19 -3.177 8.307 -4.787 1.00 0.62 N ATOM 266 CA ALA A 19 -1.941 7.973 -5.498 1.00 0.59 C ATOM 267 C ALA A 19 -1.479 6.564 -5.148 1.00 0.46 C ATOM 268 O ALA A 19 -1.456 5.678 -5.999 1.00 0.49 O ATOM 269 CB ALA A 19 -0.848 8.983 -5.177 1.00 0.74 C ATOM 0 H ALA A 19 -3.168 9.222 -4.337 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.146 8.012 -6.568 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.062 8.717 -5.715 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.172 9.978 -5.481 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.651 8.977 -4.105 1.00 0.74 H new ATOM 275 N ALA A 20 -1.145 6.369 -3.878 1.00 0.37 N ATOM 276 CA ALA A 20 -0.735 5.068 -3.361 1.00 0.32 C ATOM 277 C ALA A 20 -1.779 3.981 -3.618 1.00 0.29 C ATOM 278 O ALA A 20 -1.438 2.815 -3.795 1.00 0.35 O ATOM 279 CB ALA A 20 -0.467 5.182 -1.871 1.00 0.36 C ATOM 0 H ALA A 20 -1.151 7.109 -3.176 1.00 0.37 H new ATOM 0 HA ALA A 20 0.172 4.773 -3.889 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.160 4.211 -1.481 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.326 5.909 -1.699 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.374 5.507 -1.362 1.00 0.36 H new ATOM 285 N CYS A 21 -3.049 4.362 -3.615 1.00 0.32 N ATOM 286 CA CYS A 21 -4.130 3.411 -3.854 1.00 0.42 C ATOM 287 C CYS A 21 -4.300 3.094 -5.340 1.00 0.47 C ATOM 288 O CYS A 21 -5.061 2.203 -5.704 1.00 0.59 O ATOM 289 CB CYS A 21 -5.433 3.920 -3.237 1.00 0.53 C ATOM 290 SG CYS A 21 -5.493 3.663 -1.450 1.00 0.64 S ATOM 0 H CYS A 21 -3.357 5.320 -3.450 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.861 2.474 -3.366 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.543 4.983 -3.453 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.276 3.411 -3.703 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.669 3.991 -1.004 1.00 0.64 H new ATOM 295 N GLN A 22 -3.616 3.844 -6.191 1.00 0.49 N ATOM 296 CA GLN A 22 -3.574 3.542 -7.615 1.00 0.62 C ATOM 297 C GLN A 22 -2.340 2.706 -7.920 1.00 0.56 C ATOM 298 O GLN A 22 -2.337 1.873 -8.830 1.00 0.63 O ATOM 299 CB GLN A 22 -3.566 4.831 -8.441 1.00 0.78 C ATOM 300 CG GLN A 22 -4.819 5.671 -8.258 1.00 0.91 C ATOM 301 CD GLN A 22 -4.750 6.997 -8.987 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.143 7.104 -10.149 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.258 8.020 -8.308 1.00 1.87 N ATOM 0 H GLN A 22 -3.081 4.669 -5.920 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.466 2.976 -7.884 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.695 5.426 -8.165 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.458 4.578 -9.496 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.682 5.110 -8.616 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.976 5.854 -7.195 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -3.943 7.890 -7.347 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.194 8.939 -8.746 1.00 1.87 H new ATOM 312 N VAL A 23 -1.294 2.949 -7.147 1.00 0.48 N ATOM 313 CA VAL A 23 -0.044 2.220 -7.264 1.00 0.48 C ATOM 314 C VAL A 23 -0.184 0.840 -6.630 1.00 0.49 C ATOM 315 O VAL A 23 -0.841 0.695 -5.608 1.00 0.85 O ATOM 316 CB VAL A 23 1.094 2.997 -6.567 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.436 2.314 -6.761 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.143 4.430 -7.072 1.00 0.55 C ATOM 0 H VAL A 23 -1.289 3.662 -6.417 1.00 0.48 H new ATOM 0 HA VAL A 23 0.197 2.108 -8.321 1.00 0.48 H new ATOM 0 HB VAL A 23 0.884 3.009 -5.498 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.213 2.889 -6.257 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.397 1.309 -6.340 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.663 2.253 -7.825 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.950 4.965 -6.571 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.319 4.431 -8.148 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.194 4.923 -6.860 1.00 0.55 H new ATOM 328 N THR A 24 0.407 -0.170 -7.246 1.00 0.51 N ATOM 329 CA THR A 24 0.366 -1.516 -6.693 1.00 0.58 C ATOM 330 C THR A 24 1.744 -2.175 -6.783 1.00 0.54 C ATOM 331 O THR A 24 1.919 -3.350 -6.450 1.00 0.65 O ATOM 332 CB THR A 24 -0.701 -2.381 -7.409 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.824 -3.663 -6.776 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.357 -2.568 -8.880 1.00 1.29 C ATOM 0 H THR A 24 0.919 -0.086 -8.124 1.00 0.51 H new ATOM 0 HA THR A 24 0.086 -1.441 -5.642 1.00 0.58 H new ATOM 0 HB THR A 24 -1.653 -1.855 -7.337 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.055 -3.955 -6.455 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.123 -3.179 -9.358 1.00 1.29 H new ATOM 0 HG22 THR A 24 -0.311 -1.595 -9.369 1.00 1.29 H new ATOM 0 HG23 THR A 24 0.610 -3.064 -8.967 1.00 1.29 H new ATOM 342 N GLU A 25 2.720 -1.395 -7.220 1.00 0.52 N ATOM 343 CA GLU A 25 4.086 -1.874 -7.372 1.00 0.58 C ATOM 344 C GLU A 25 5.019 -1.042 -6.507 1.00 0.53 C ATOM 345 O GLU A 25 4.697 0.092 -6.147 1.00 0.61 O ATOM 346 CB GLU A 25 4.522 -1.754 -8.833 1.00 0.75 C ATOM 347 CG GLU A 25 3.601 -2.460 -9.817 1.00 0.99 C ATOM 348 CD GLU A 25 3.892 -2.086 -11.255 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.828 -2.664 -11.847 1.00 1.72 O ATOM 350 OE2 GLU A 25 3.189 -1.211 -11.801 1.00 1.88 O ATOM 0 H GLU A 25 2.590 -0.417 -7.478 1.00 0.52 H new ATOM 0 HA GLU A 25 4.129 -2.919 -7.064 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.579 -0.698 -9.098 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.527 -2.163 -8.936 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.705 -3.538 -9.697 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.566 -2.212 -9.583 1.00 0.99 H new ATOM 357 N ASP A 26 6.165 -1.606 -6.155 1.00 0.52 N ATOM 358 CA ASP A 26 7.207 -0.837 -5.499 1.00 0.58 C ATOM 359 C ASP A 26 7.755 0.191 -6.478 1.00 0.47 C ATOM 360 O ASP A 26 8.455 -0.150 -7.428 1.00 0.51 O ATOM 361 CB ASP A 26 8.323 -1.743 -4.959 1.00 0.76 C ATOM 362 CG ASP A 26 8.888 -2.698 -5.994 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.229 -3.719 -6.288 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.005 -2.448 -6.495 1.00 1.08 O ATOM 0 H ASP A 26 6.394 -2.587 -6.312 1.00 0.52 H new ATOM 0 HA ASP A 26 6.780 -0.323 -4.638 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.130 -1.120 -4.574 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.936 -2.319 -4.119 1.00 0.76 H new ATOM 369 N CYS A 27 7.401 1.452 -6.252 1.00 0.45 N ATOM 370 CA CYS A 27 7.659 2.519 -7.213 1.00 0.51 C ATOM 371 C CYS A 27 9.143 2.660 -7.578 1.00 0.52 C ATOM 372 O CYS A 27 9.478 3.154 -8.651 1.00 0.64 O ATOM 373 CB CYS A 27 7.134 3.850 -6.676 1.00 0.60 C ATOM 374 SG CYS A 27 8.261 4.694 -5.545 1.00 0.99 S ATOM 0 H CYS A 27 6.930 1.762 -5.402 1.00 0.45 H new ATOM 0 HA CYS A 27 7.131 2.245 -8.126 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.922 4.509 -7.518 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.188 3.674 -6.163 1.00 0.60 H new ATOM 0 HG CYS A 27 8.828 3.821 -4.766 1.00 0.99 H new ATOM 379 N GLY A 28 10.025 2.223 -6.686 1.00 0.47 N ATOM 380 CA GLY A 28 11.447 2.334 -6.940 1.00 0.61 C ATOM 381 C GLY A 28 11.981 3.739 -6.722 1.00 0.70 C ATOM 382 O GLY A 28 13.055 4.080 -7.216 1.00 0.88 O ATOM 0 H GLY A 28 9.780 1.795 -5.793 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.982 1.643 -6.289 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.652 2.028 -7.966 1.00 0.61 H new ATOM 386 N ALA A 29 11.241 4.557 -5.980 1.00 0.65 N ATOM 387 CA ALA A 29 11.673 5.923 -5.704 1.00 0.81 C ATOM 388 C ALA A 29 11.661 6.270 -4.210 1.00 0.73 C ATOM 389 O ALA A 29 11.963 7.406 -3.839 1.00 0.96 O ATOM 390 CB ALA A 29 10.811 6.906 -6.475 1.00 1.05 C ATOM 0 H ALA A 29 10.347 4.301 -5.562 1.00 0.65 H new ATOM 0 HA ALA A 29 12.709 5.997 -6.033 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.141 7.923 -6.263 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.903 6.710 -7.543 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.770 6.792 -6.173 1.00 1.05 H new ATOM 396 N CYS A 30 11.317 5.316 -3.343 1.00 0.53 N ATOM 397 CA CYS A 30 11.363 5.574 -1.906 1.00 0.54 C ATOM 398 C CYS A 30 12.594 4.907 -1.332 1.00 0.47 C ATOM 399 O CYS A 30 12.865 3.750 -1.649 1.00 0.45 O ATOM 400 CB CYS A 30 10.147 5.000 -1.175 1.00 0.67 C ATOM 401 SG CYS A 30 8.550 5.328 -1.931 1.00 0.78 S ATOM 0 H CYS A 30 11.010 4.379 -3.604 1.00 0.53 H new ATOM 0 HA CYS A 30 11.377 6.655 -1.768 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.273 3.921 -1.092 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.136 5.398 -0.160 1.00 0.67 H new ATOM 0 HG CYS A 30 8.614 5.080 -3.206 1.00 0.78 H new ATOM 406 N SER A 31 13.324 5.616 -0.480 1.00 0.63 N ATOM 407 CA SER A 31 14.433 5.018 0.258 1.00 0.74 C ATOM 408 C SER A 31 13.981 3.737 0.969 1.00 0.66 C ATOM 409 O SER A 31 14.796 2.885 1.317 1.00 0.74 O ATOM 410 CB SER A 31 14.986 6.017 1.274 1.00 1.00 C ATOM 411 OG SER A 31 15.311 7.253 0.652 1.00 1.64 O ATOM 0 H SER A 31 13.170 6.605 -0.282 1.00 0.63 H new ATOM 0 HA SER A 31 15.220 4.759 -0.450 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.251 6.185 2.061 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.874 5.602 1.751 1.00 1.00 H new ATOM 0 HG SER A 31 15.661 7.875 1.324 1.00 1.64 H new ATOM 417 N THR A 32 12.671 3.624 1.183 1.00 0.59 N ATOM 418 CA THR A 32 12.083 2.454 1.811 1.00 0.62 C ATOM 419 C THR A 32 11.868 1.300 0.812 1.00 0.56 C ATOM 420 O THR A 32 12.365 0.200 1.030 1.00 0.69 O ATOM 421 CB THR A 32 10.744 2.822 2.475 1.00 0.69 C ATOM 422 OG1 THR A 32 10.883 4.064 3.177 1.00 1.07 O ATOM 423 CG2 THR A 32 10.310 1.743 3.451 1.00 0.90 C ATOM 0 H THR A 32 11.994 4.342 0.925 1.00 0.59 H new ATOM 0 HA THR A 32 12.788 2.109 2.568 1.00 0.62 H new ATOM 0 HB THR A 32 9.987 2.915 1.696 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.858 4.806 2.537 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.361 2.026 3.908 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.190 0.799 2.920 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.067 1.629 4.227 1.00 0.90 H new ATOM 431 N CYS A 33 11.136 1.540 -0.287 1.00 0.43 N ATOM 432 CA CYS A 33 10.824 0.462 -1.233 1.00 0.53 C ATOM 433 C CYS A 33 12.071 -0.027 -1.976 1.00 0.58 C ATOM 434 O CYS A 33 12.051 -1.079 -2.612 1.00 0.70 O ATOM 435 CB CYS A 33 9.704 0.864 -2.219 1.00 0.63 C ATOM 436 SG CYS A 33 10.052 2.256 -3.327 1.00 0.62 S ATOM 0 H CYS A 33 10.756 2.453 -0.538 1.00 0.43 H new ATOM 0 HA CYS A 33 10.450 -0.373 -0.641 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.462 -0.005 -2.831 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.812 1.105 -1.640 1.00 0.63 H new ATOM 0 HG CYS A 33 9.370 3.295 -2.946 1.00 0.62 H new ATOM 441 N LEU A 34 13.155 0.735 -1.892 1.00 0.55 N ATOM 442 CA LEU A 34 14.427 0.330 -2.485 1.00 0.69 C ATOM 443 C LEU A 34 15.138 -0.693 -1.605 1.00 0.81 C ATOM 444 O LEU A 34 16.115 -1.318 -2.022 1.00 0.97 O ATOM 445 CB LEU A 34 15.327 1.549 -2.719 1.00 0.69 C ATOM 446 CG LEU A 34 15.125 2.267 -4.060 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.666 2.601 -4.279 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.963 3.536 -4.125 1.00 1.14 C ATOM 0 H LEU A 34 13.180 1.638 -1.419 1.00 0.55 H new ATOM 0 HA LEU A 34 14.216 -0.136 -3.448 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.158 2.264 -1.914 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.367 1.230 -2.650 1.00 0.69 H new ATOM 0 HG LEU A 34 15.450 1.591 -4.851 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.549 3.109 -5.236 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.079 1.683 -4.282 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.317 3.252 -3.477 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.804 4.028 -5.084 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.669 4.208 -3.319 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.017 3.282 -4.018 1.00 1.14 H new ATOM 460 N LEU A 35 14.643 -0.857 -0.382 1.00 0.82 N ATOM 461 CA LEU A 35 15.221 -1.800 0.568 1.00 1.01 C ATOM 462 C LEU A 35 14.662 -3.204 0.369 1.00 1.17 C ATOM 463 O LEU A 35 14.931 -4.106 1.162 1.00 1.41 O ATOM 464 CB LEU A 35 14.959 -1.340 2.004 1.00 1.08 C ATOM 465 CG LEU A 35 15.602 -0.008 2.390 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.202 0.387 3.803 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.115 -0.095 2.269 1.00 1.20 C ATOM 0 H LEU A 35 13.837 -0.345 -0.024 1.00 0.82 H new ATOM 0 HA LEU A 35 16.296 -1.830 0.388 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.882 -1.261 2.152 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.319 -2.110 2.686 1.00 1.08 H new ATOM 0 HG LEU A 35 15.244 0.760 1.704 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.669 1.338 4.061 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.118 0.488 3.860 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.532 -0.381 4.503 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.558 0.861 2.547 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.489 -0.875 2.933 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.385 -0.334 1.240 1.00 1.20 H new ATOM 653 N LYS A 48 8.446 -1.083 2.886 1.00 0.93 N ATOM 654 CA LYS A 48 7.170 -0.827 2.238 1.00 0.80 C ATOM 655 C LYS A 48 7.182 0.522 1.538 1.00 0.65 C ATOM 656 O LYS A 48 7.478 1.552 2.144 1.00 0.71 O ATOM 657 CB LYS A 48 6.025 -0.881 3.248 1.00 1.03 C ATOM 658 CG LYS A 48 5.749 -2.279 3.774 1.00 1.44 C ATOM 659 CD LYS A 48 4.618 -2.285 4.787 1.00 1.97 C ATOM 660 CE LYS A 48 4.262 -3.700 5.219 1.00 2.35 C ATOM 661 NZ LYS A 48 5.410 -4.402 5.853 1.00 2.76 N ATOM 0 HA LYS A 48 7.013 -1.607 1.493 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.259 -0.225 4.087 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.120 -0.491 2.781 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.496 -2.937 2.943 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.652 -2.679 4.235 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.907 -1.699 5.660 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.740 -1.803 4.356 1.00 1.97 H new ATOM 0 HE2 LYS A 48 3.428 -3.665 5.920 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.925 -4.268 4.352 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 5.087 -5.307 6.251 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.145 -4.581 5.139 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.802 -3.810 6.613 1.00 2.76 H new ATOM 675 N CYS A 49 6.888 0.493 0.247 1.00 0.54 N ATOM 676 CA CYS A 49 6.817 1.689 -0.571 1.00 0.48 C ATOM 677 C CYS A 49 5.901 2.731 0.061 1.00 0.49 C ATOM 678 O CYS A 49 4.745 2.458 0.382 1.00 0.51 O ATOM 679 CB CYS A 49 6.341 1.305 -1.974 1.00 0.45 C ATOM 680 SG CYS A 49 6.220 2.666 -3.158 1.00 0.57 S ATOM 0 H CYS A 49 6.691 -0.368 -0.264 1.00 0.54 H new ATOM 0 HA CYS A 49 7.807 2.139 -0.642 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.023 0.556 -2.377 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.362 0.833 -1.889 1.00 0.45 H new ATOM 0 HG CYS A 49 6.991 3.641 -2.778 1.00 0.57 H new ATOM 685 N GLU A 50 6.446 3.925 0.240 1.00 0.56 N ATOM 686 CA GLU A 50 5.737 5.017 0.882 1.00 0.66 C ATOM 687 C GLU A 50 4.555 5.484 0.038 1.00 0.61 C ATOM 688 O GLU A 50 3.654 6.151 0.538 1.00 0.71 O ATOM 689 CB GLU A 50 6.715 6.158 1.146 1.00 0.83 C ATOM 690 CG GLU A 50 7.822 5.766 2.111 1.00 0.95 C ATOM 691 CD GLU A 50 9.019 6.687 2.049 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.842 7.906 2.270 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.136 6.203 1.773 1.00 1.91 O ATOM 0 H GLU A 50 7.393 4.162 -0.057 1.00 0.56 H new ATOM 0 HA GLU A 50 5.328 4.669 1.831 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.157 6.479 0.203 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.171 7.012 1.550 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.426 5.763 3.126 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.143 4.748 1.891 1.00 0.95 H new ATOM 700 N ARG A 51 4.559 5.140 -1.245 1.00 0.56 N ATOM 701 CA ARG A 51 3.404 5.399 -2.092 1.00 0.61 C ATOM 702 C ARG A 51 2.622 4.110 -2.333 1.00 0.53 C ATOM 703 O ARG A 51 2.071 3.889 -3.407 1.00 0.65 O ATOM 704 CB ARG A 51 3.801 6.069 -3.413 1.00 0.74 C ATOM 705 CG ARG A 51 4.477 7.417 -3.207 1.00 0.90 C ATOM 706 CD ARG A 51 4.505 8.255 -4.477 1.00 1.18 C ATOM 707 NE ARG A 51 5.284 7.634 -5.548 1.00 1.63 N ATOM 708 CZ ARG A 51 6.316 8.221 -6.162 1.00 2.18 C ATOM 709 NH1 ARG A 51 6.738 9.415 -5.771 1.00 2.32 N ATOM 710 NH2 ARG A 51 6.925 7.611 -7.170 1.00 3.10 N ATOM 0 H ARG A 51 5.341 4.686 -1.716 1.00 0.56 H new ATOM 0 HA ARG A 51 2.756 6.101 -1.567 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.473 5.410 -3.962 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.912 6.203 -4.029 1.00 0.74 H new ATOM 0 HG2 ARG A 51 3.954 7.966 -2.424 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.497 7.259 -2.857 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.484 8.416 -4.823 1.00 1.18 H new ATOM 0 HD3 ARG A 51 4.924 9.236 -4.251 1.00 1.18 H new ATOM 0 HE ARG A 51 5.023 6.694 -5.845 1.00 1.63 H new ATOM 0 HH11 ARG A 51 6.275 9.891 -4.997 1.00 2.32 H new ATOM 0 HH12 ARG A 51 7.526 9.857 -6.244 1.00 2.32 H new ATOM 0 HH21 ARG A 51 6.606 6.692 -7.478 1.00 3.10 H new ATOM 0 HH22 ARG A 51 7.712 8.061 -7.637 1.00 3.10 H new ATOM 724 N ARG A 52 2.617 3.253 -1.322 1.00 0.44 N ATOM 725 CA ARG A 52 1.729 2.096 -1.281 1.00 0.47 C ATOM 726 C ARG A 52 0.756 2.242 -0.124 1.00 0.47 C ATOM 727 O ARG A 52 -0.333 1.669 -0.115 1.00 0.63 O ATOM 728 CB ARG A 52 2.527 0.796 -1.138 1.00 0.55 C ATOM 729 CG ARG A 52 2.904 0.158 -2.464 1.00 0.65 C ATOM 730 CD ARG A 52 1.785 -0.729 -2.989 1.00 0.85 C ATOM 731 NE ARG A 52 0.511 -0.017 -3.084 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.677 -0.571 -2.841 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.765 -1.839 -2.458 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.778 0.151 -2.982 1.00 1.74 N ATOM 0 H ARG A 52 3.226 3.338 -0.508 1.00 0.44 H new ATOM 0 HA ARG A 52 1.175 2.050 -2.219 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.436 0.999 -0.572 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.942 0.084 -0.556 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.127 0.936 -3.194 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.812 -0.433 -2.341 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.059 -1.112 -3.972 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.669 -1.591 -2.332 1.00 0.85 H new ATOM 0 HE ARG A 52 0.533 0.967 -3.353 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.081 -2.398 -2.347 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.678 -2.254 -2.274 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.715 1.126 -3.275 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.690 -0.268 -2.797 1.00 1.74 H new ATOM 748 N ARG A 53 1.174 3.031 0.846 1.00 0.47 N ATOM 749 CA ARG A 53 0.367 3.325 2.016 1.00 0.53 C ATOM 750 C ARG A 53 -0.593 4.473 1.720 1.00 0.44 C ATOM 751 O ARG A 53 -0.172 5.565 1.341 1.00 0.45 O ATOM 752 CB ARG A 53 1.269 3.667 3.207 1.00 0.68 C ATOM 753 CG ARG A 53 2.227 4.819 2.945 1.00 1.16 C ATOM 754 CD ARG A 53 3.124 5.075 4.140 1.00 1.17 C ATOM 755 NE ARG A 53 2.354 5.376 5.341 1.00 1.68 N ATOM 756 CZ ARG A 53 2.797 5.178 6.577 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.012 4.687 6.780 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.021 5.470 7.609 1.00 2.90 N ATOM 0 H ARG A 53 2.086 3.488 0.846 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.221 2.443 2.270 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.643 3.916 4.064 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.846 2.783 3.479 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.838 4.594 2.071 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.660 5.721 2.714 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.749 4.200 4.319 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.794 5.906 3.920 1.00 1.17 H new ATOM 0 HE ARG A 53 1.417 5.762 5.225 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.610 4.460 5.985 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.349 4.536 7.731 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.086 5.846 7.453 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.358 5.319 8.560 1.00 2.90 H new ATOM 772 N CYS A 54 -1.885 4.199 1.842 1.00 0.46 N ATOM 773 CA CYS A 54 -2.913 5.201 1.600 1.00 0.46 C ATOM 774 C CYS A 54 -2.687 6.450 2.446 1.00 0.52 C ATOM 775 O CYS A 54 -2.474 6.370 3.659 1.00 0.69 O ATOM 776 CB CYS A 54 -4.295 4.627 1.880 1.00 0.59 C ATOM 777 SG CYS A 54 -5.636 5.806 1.597 1.00 0.64 S ATOM 0 H CYS A 54 -2.247 3.284 2.109 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.851 5.487 0.550 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.451 3.752 1.248 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.335 4.285 2.914 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.649 5.191 1.063 1.00 0.64 H new ATOM 782 N LEU A 55 -2.729 7.600 1.789 1.00 0.51 N ATOM 783 CA LEU A 55 -2.539 8.881 2.451 1.00 0.64 C ATOM 784 C LEU A 55 -3.834 9.363 3.107 1.00 0.78 C ATOM 785 O LEU A 55 -3.803 10.120 4.076 1.00 0.97 O ATOM 786 CB LEU A 55 -2.042 9.928 1.444 1.00 0.72 C ATOM 787 CG LEU A 55 -0.620 9.723 0.890 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.373 9.481 2.017 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.575 8.581 -0.119 1.00 1.07 C ATOM 0 H LEU A 55 -2.895 7.671 0.785 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.791 8.748 3.232 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.736 9.951 0.604 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.085 10.908 1.920 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.335 10.639 0.372 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.370 9.339 1.599 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.379 10.341 2.687 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.082 8.590 2.573 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.443 8.463 -0.490 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.895 7.657 0.363 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.241 8.805 -0.952 1.00 1.07 H new ATOM 801 N ARG A 56 -4.964 8.910 2.578 1.00 0.86 N ATOM 802 CA ARG A 56 -6.267 9.347 3.030 1.00 1.10 C ATOM 803 C ARG A 56 -7.249 8.178 3.016 1.00 1.27 C ATOM 804 O ARG A 56 -8.120 8.071 2.149 1.00 1.87 O ATOM 805 CB ARG A 56 -6.762 10.493 2.154 1.00 1.24 C ATOM 806 CG ARG A 56 -6.675 10.213 0.667 1.00 1.28 C ATOM 807 CD ARG A 56 -7.165 11.397 -0.147 1.00 1.54 C ATOM 808 NE ARG A 56 -7.121 11.141 -1.586 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.196 10.858 -2.326 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.390 10.735 -1.755 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.072 10.686 -3.638 1.00 3.38 N ATOM 0 H ARG A 56 -4.996 8.227 1.821 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.190 9.709 4.055 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.798 10.713 2.412 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -6.181 11.387 2.380 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.644 9.986 0.397 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -7.269 9.332 0.425 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -8.187 11.637 0.145 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.554 12.270 0.083 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.215 11.181 -2.053 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.488 10.857 -0.747 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.208 10.519 -2.325 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -7.156 10.770 -4.079 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.893 10.470 -4.204 1.00 3.38 H new ATOM 825 N ILE A 57 -7.057 7.281 3.965 1.00 1.08 N ATOM 826 CA ILE A 57 -7.872 6.079 4.095 1.00 1.25 C ATOM 827 C ILE A 57 -9.345 6.428 4.310 1.00 1.56 C ATOM 828 O ILE A 57 -9.680 7.240 5.172 1.00 1.90 O ATOM 829 CB ILE A 57 -7.374 5.210 5.273 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.898 4.850 5.081 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.214 3.951 5.411 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.294 4.102 6.249 1.00 2.03 C ATOM 0 H ILE A 57 -6.328 7.363 4.674 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.778 5.518 3.165 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.477 5.788 6.191 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.796 4.243 4.181 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.329 5.765 4.915 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.844 3.356 6.246 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.253 4.225 5.593 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.148 3.367 4.493 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.247 3.883 6.038 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.363 4.715 7.148 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.836 3.169 6.403 1.00 2.03 H new