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 -42:sc= 1.12 USER MOD Set 1.2: A 30 CYS SG : rot 44:sc= 1.13 USER MOD Set 1.3: A 33 CYS SG : rot -107:sc= 1.64 USER MOD Set 1.4: A 49 CYS SG : rot 24:sc= -0.851! USER MOD Set 2.1: A 15 CYS SG : rot -27:sc= 2.15 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= 0.06 USER MOD Set 2.3: A 21 CYS SG : rot 89:sc= 1.54 USER MOD Set 2.4: A 54 CYS SG : rot 142:sc= 0.967 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00273 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00245 USER MOD Single : A 32 THR OG1 : rot -99:sc= -0.789 USER MOD Single : A 48 LYS NZ :NH3+ 172:sc=-0.00432 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.719 4.332 -0.531 1.00 1.51 N ATOM 224 CA CYS A 15 -9.656 5.271 -1.140 1.00 1.58 C ATOM 225 C CYS A 15 -9.850 5.006 -2.635 1.00 1.54 C ATOM 226 O CYS A 15 -10.919 5.259 -3.182 1.00 1.81 O ATOM 227 CB CYS A 15 -9.167 6.708 -0.943 1.00 1.49 C ATOM 228 SG CYS A 15 -7.703 7.145 -1.919 1.00 1.54 S ATOM 0 HA CYS A 15 -10.616 5.130 -0.644 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.976 7.392 -1.199 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.943 6.861 0.113 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.008 6.074 -2.161 1.00 1.54 H new ATOM 233 N GLY A 16 -8.810 4.502 -3.289 1.00 1.34 N ATOM 234 CA GLY A 16 -8.871 4.283 -4.721 1.00 1.36 C ATOM 235 C GLY A 16 -8.520 5.522 -5.527 1.00 1.23 C ATOM 236 O GLY A 16 -8.438 5.464 -6.752 1.00 1.31 O ATOM 0 H GLY A 16 -7.926 4.241 -2.853 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.188 3.477 -4.989 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.875 3.954 -4.990 1.00 1.36 H new ATOM 240 N GLU A 17 -8.294 6.643 -4.847 1.00 1.13 N ATOM 241 CA GLU A 17 -8.045 7.909 -5.534 1.00 1.11 C ATOM 242 C GLU A 17 -6.602 8.390 -5.369 1.00 0.93 C ATOM 243 O GLU A 17 -6.031 8.960 -6.293 1.00 0.95 O ATOM 244 CB GLU A 17 -9.000 8.986 -5.018 1.00 1.32 C ATOM 245 CG GLU A 17 -10.464 8.595 -5.108 1.00 1.55 C ATOM 246 CD GLU A 17 -11.396 9.731 -4.746 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.404 10.143 -3.563 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.115 10.226 -5.640 1.00 2.12 O ATOM 0 H GLU A 17 -8.278 6.702 -3.829 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.217 7.732 -6.596 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.755 9.209 -3.979 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.842 9.902 -5.587 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.684 8.259 -6.121 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.652 7.751 -4.444 1.00 1.55 H new ATOM 255 N CYS A 18 -6.007 8.152 -4.205 1.00 0.84 N ATOM 256 CA CYS A 18 -4.675 8.688 -3.921 1.00 0.76 C ATOM 257 C CYS A 18 -3.602 7.898 -4.665 1.00 0.59 C ATOM 258 O CYS A 18 -3.838 6.753 -5.053 1.00 0.55 O ATOM 259 CB CYS A 18 -4.385 8.678 -2.412 1.00 0.84 C ATOM 260 SG CYS A 18 -3.976 7.051 -1.719 1.00 1.26 S ATOM 0 H CYS A 18 -6.416 7.600 -3.451 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.654 9.721 -4.269 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.558 9.359 -2.212 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.256 9.071 -1.887 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.836 6.745 -0.793 1.00 1.26 H new ATOM 265 N ALA A 19 -2.441 8.526 -4.865 1.00 0.62 N ATOM 266 CA ALA A 19 -1.330 7.928 -5.613 1.00 0.59 C ATOM 267 C ALA A 19 -1.076 6.480 -5.207 1.00 0.46 C ATOM 268 O ALA A 19 -1.091 5.585 -6.048 1.00 0.49 O ATOM 269 CB ALA A 19 -0.067 8.754 -5.420 1.00 0.74 C ATOM 0 H ALA A 19 -2.244 9.463 -4.514 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.609 7.927 -6.667 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.752 8.302 -5.979 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.237 9.768 -5.781 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.190 8.784 -4.361 1.00 0.74 H new ATOM 275 N ALA A 20 -0.854 6.264 -3.916 1.00 0.37 N ATOM 276 CA ALA A 20 -0.602 4.933 -3.366 1.00 0.32 C ATOM 277 C ALA A 20 -1.674 3.909 -3.758 1.00 0.29 C ATOM 278 O ALA A 20 -1.398 2.715 -3.834 1.00 0.35 O ATOM 279 CB ALA A 20 -0.498 5.026 -1.856 1.00 0.36 C ATOM 0 H ALA A 20 -0.843 7.007 -3.217 1.00 0.37 H new ATOM 0 HA ALA A 20 0.337 4.578 -3.791 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.310 4.035 -1.443 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.322 5.692 -1.588 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.431 5.417 -1.450 1.00 0.36 H new ATOM 285 N CYS A 21 -2.899 4.374 -3.983 1.00 0.32 N ATOM 286 CA CYS A 21 -3.985 3.494 -4.406 1.00 0.42 C ATOM 287 C CYS A 21 -3.881 3.142 -5.891 1.00 0.47 C ATOM 288 O CYS A 21 -4.449 2.151 -6.346 1.00 0.59 O ATOM 289 CB CYS A 21 -5.343 4.128 -4.104 1.00 0.53 C ATOM 290 SG CYS A 21 -5.899 3.896 -2.397 1.00 0.64 S ATOM 0 H CYS A 21 -3.165 5.353 -3.880 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.895 2.568 -3.837 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.289 5.196 -4.316 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.088 3.706 -4.779 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.454 4.870 -1.659 1.00 0.64 H new ATOM 295 N GLN A 22 -3.176 3.966 -6.647 1.00 0.49 N ATOM 296 CA GLN A 22 -2.987 3.717 -8.068 1.00 0.62 C ATOM 297 C GLN A 22 -1.737 2.872 -8.287 1.00 0.56 C ATOM 298 O GLN A 22 -1.632 2.124 -9.261 1.00 0.63 O ATOM 299 CB GLN A 22 -2.880 5.039 -8.828 1.00 0.78 C ATOM 300 CG GLN A 22 -4.071 5.961 -8.609 1.00 0.91 C ATOM 301 CD GLN A 22 -3.951 7.260 -9.377 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.850 7.741 -9.639 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.083 7.846 -9.732 1.00 1.87 N ATOM 0 H GLN A 22 -2.725 4.813 -6.302 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.850 3.170 -8.449 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.970 5.554 -8.520 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.783 4.830 -9.893 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.984 5.447 -8.911 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.166 6.180 -7.545 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.977 7.415 -9.496 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.062 8.729 -10.242 1.00 1.87 H new ATOM 312 N VAL A 23 -0.794 3.004 -7.369 1.00 0.48 N ATOM 313 CA VAL A 23 0.433 2.226 -7.398 1.00 0.48 C ATOM 314 C VAL A 23 0.154 0.800 -6.917 1.00 0.49 C ATOM 315 O VAL A 23 -0.345 0.601 -5.813 1.00 0.85 O ATOM 316 CB VAL A 23 1.512 2.876 -6.504 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.836 2.155 -6.635 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.678 4.350 -6.843 1.00 0.55 C ATOM 0 H VAL A 23 -0.857 3.652 -6.584 1.00 0.48 H new ATOM 0 HA VAL A 23 0.802 2.198 -8.423 1.00 0.48 H new ATOM 0 HB VAL A 23 1.179 2.793 -5.469 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.576 2.634 -5.995 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.715 1.114 -6.334 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.172 2.196 -7.671 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.443 4.787 -6.201 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.978 4.452 -7.886 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.732 4.868 -6.685 1.00 0.55 H new ATOM 328 N THR A 24 0.459 -0.189 -7.749 1.00 0.51 N ATOM 329 CA THR A 24 0.140 -1.575 -7.427 1.00 0.58 C ATOM 330 C THR A 24 1.372 -2.362 -6.986 1.00 0.54 C ATOM 331 O THR A 24 1.258 -3.455 -6.431 1.00 0.65 O ATOM 332 CB THR A 24 -0.518 -2.278 -8.628 1.00 0.73 C ATOM 333 OG1 THR A 24 0.224 -2.002 -9.824 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.958 -1.818 -8.799 1.00 1.29 C ATOM 0 H THR A 24 0.924 -0.058 -8.647 1.00 0.51 H new ATOM 0 HA THR A 24 -0.561 -1.550 -6.593 1.00 0.58 H new ATOM 0 HB THR A 24 -0.516 -3.352 -8.441 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.200 -2.454 -10.583 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.404 -2.327 -9.653 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.525 -2.055 -7.899 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.978 -0.741 -8.967 1.00 1.29 H new ATOM 342 N GLU A 25 2.546 -1.804 -7.226 1.00 0.52 N ATOM 343 CA GLU A 25 3.796 -2.447 -6.844 1.00 0.58 C ATOM 344 C GLU A 25 4.684 -1.458 -6.115 1.00 0.53 C ATOM 345 O GLU A 25 4.253 -0.355 -5.787 1.00 0.61 O ATOM 346 CB GLU A 25 4.520 -2.985 -8.083 1.00 0.75 C ATOM 347 CG GLU A 25 3.732 -4.035 -8.849 1.00 0.99 C ATOM 348 CD GLU A 25 4.464 -4.529 -10.077 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.459 -3.819 -11.104 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.050 -5.630 -10.021 1.00 1.72 O ATOM 0 H GLU A 25 2.662 -0.901 -7.686 1.00 0.52 H new ATOM 0 HA GLU A 25 3.571 -3.282 -6.181 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.743 -2.153 -8.751 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.475 -3.413 -7.777 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.523 -4.879 -8.191 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.771 -3.617 -9.147 1.00 0.99 H new ATOM 357 N ASP A 26 5.908 -1.859 -5.836 1.00 0.52 N ATOM 358 CA ASP A 26 6.893 -0.930 -5.301 1.00 0.58 C ATOM 359 C ASP A 26 7.162 0.157 -6.337 1.00 0.47 C ATOM 360 O ASP A 26 7.600 -0.119 -7.454 1.00 0.51 O ATOM 361 CB ASP A 26 8.191 -1.649 -4.892 1.00 0.76 C ATOM 362 CG ASP A 26 8.861 -2.395 -6.029 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.392 -3.492 -6.387 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.859 -1.881 -6.574 1.00 1.08 O ATOM 0 H ASP A 26 6.246 -2.812 -5.968 1.00 0.52 H new ATOM 0 HA ASP A 26 6.495 -0.474 -4.395 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.890 -0.916 -4.489 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.969 -2.352 -4.089 1.00 0.76 H new ATOM 369 N CYS A 27 6.829 1.393 -5.977 1.00 0.45 N ATOM 370 CA CYS A 27 6.881 2.509 -6.912 1.00 0.51 C ATOM 371 C CYS A 27 8.292 2.759 -7.447 1.00 0.52 C ATOM 372 O CYS A 27 8.464 3.347 -8.513 1.00 0.64 O ATOM 373 CB CYS A 27 6.344 3.780 -6.256 1.00 0.60 C ATOM 374 SG CYS A 27 7.566 4.681 -5.279 1.00 0.99 S ATOM 0 H CYS A 27 6.519 1.646 -5.039 1.00 0.45 H new ATOM 0 HA CYS A 27 6.252 2.239 -7.760 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.957 4.440 -7.032 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.504 3.517 -5.613 1.00 0.60 H new ATOM 0 HG CYS A 27 8.270 3.840 -4.582 1.00 0.99 H new ATOM 379 N GLY A 28 9.298 2.318 -6.698 1.00 0.47 N ATOM 380 CA GLY A 28 10.672 2.512 -7.112 1.00 0.61 C ATOM 381 C GLY A 28 11.171 3.925 -6.874 1.00 0.70 C ATOM 382 O GLY A 28 12.209 4.314 -7.406 1.00 0.88 O ATOM 0 H GLY A 28 9.184 1.829 -5.810 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.310 1.812 -6.573 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.763 2.275 -8.172 1.00 0.61 H new ATOM 386 N ALA A 29 10.438 4.703 -6.080 1.00 0.65 N ATOM 387 CA ALA A 29 10.834 6.076 -5.789 1.00 0.81 C ATOM 388 C ALA A 29 10.821 6.401 -4.289 1.00 0.73 C ATOM 389 O ALA A 29 10.711 7.566 -3.909 1.00 0.96 O ATOM 390 CB ALA A 29 9.942 7.048 -6.544 1.00 1.05 C ATOM 0 H ALA A 29 9.572 4.407 -5.630 1.00 0.65 H new ATOM 0 HA ALA A 29 11.866 6.183 -6.124 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.246 8.070 -6.320 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.034 6.869 -7.615 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.906 6.903 -6.239 1.00 1.05 H new ATOM 396 N CYS A 30 10.918 5.386 -3.433 1.00 0.53 N ATOM 397 CA CYS A 30 11.109 5.627 -2.006 1.00 0.54 C ATOM 398 C CYS A 30 12.428 5.009 -1.585 1.00 0.47 C ATOM 399 O CYS A 30 12.728 3.884 -1.975 1.00 0.45 O ATOM 400 CB CYS A 30 10.014 4.982 -1.158 1.00 0.67 C ATOM 401 SG CYS A 30 8.327 5.231 -1.723 1.00 0.78 S ATOM 0 H CYS A 30 10.868 4.402 -3.698 1.00 0.53 H new ATOM 0 HA CYS A 30 11.085 6.705 -1.849 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.205 3.910 -1.109 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.096 5.367 -0.142 1.00 0.67 H new ATOM 0 HG CYS A 30 8.270 5.054 -3.010 1.00 0.78 H new ATOM 406 N SER A 31 13.201 5.728 -0.783 1.00 0.63 N ATOM 407 CA SER A 31 14.412 5.177 -0.182 1.00 0.74 C ATOM 408 C SER A 31 14.103 3.857 0.537 1.00 0.66 C ATOM 409 O SER A 31 14.994 3.045 0.785 1.00 0.74 O ATOM 410 CB SER A 31 15.013 6.184 0.796 1.00 1.00 C ATOM 411 OG SER A 31 15.138 7.462 0.194 1.00 1.64 O ATOM 0 H SER A 31 13.012 6.698 -0.532 1.00 0.63 H new ATOM 0 HA SER A 31 15.135 4.977 -0.973 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.384 6.256 1.683 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.992 5.836 1.127 1.00 1.00 H new ATOM 0 HG SER A 31 15.523 8.091 0.839 1.00 1.64 H new ATOM 417 N THR A 32 12.830 3.672 0.883 1.00 0.59 N ATOM 418 CA THR A 32 12.345 2.460 1.490 1.00 0.62 C ATOM 419 C THR A 32 12.158 1.343 0.458 1.00 0.56 C ATOM 420 O THR A 32 12.773 0.286 0.561 1.00 0.69 O ATOM 421 CB THR A 32 11.006 2.757 2.168 1.00 0.69 C ATOM 422 OG1 THR A 32 10.462 3.969 1.630 1.00 1.07 O ATOM 423 CG2 THR A 32 11.156 2.878 3.674 1.00 0.90 C ATOM 0 H THR A 32 12.106 4.377 0.742 1.00 0.59 H new ATOM 0 HA THR A 32 13.081 2.118 2.217 1.00 0.62 H new ATOM 0 HB THR A 32 10.330 1.925 1.971 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.654 4.712 2.239 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.184 3.089 4.121 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.545 1.943 4.077 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.846 3.689 3.907 1.00 0.90 H new ATOM 431 N CYS A 33 11.317 1.580 -0.551 1.00 0.43 N ATOM 432 CA CYS A 33 11.016 0.544 -1.535 1.00 0.53 C ATOM 433 C CYS A 33 12.223 0.242 -2.427 1.00 0.58 C ATOM 434 O CYS A 33 12.241 -0.766 -3.134 1.00 0.70 O ATOM 435 CB CYS A 33 9.764 0.893 -2.363 1.00 0.63 C ATOM 436 SG CYS A 33 9.876 2.343 -3.446 1.00 0.62 S ATOM 0 H CYS A 33 10.839 2.468 -0.705 1.00 0.43 H new ATOM 0 HA CYS A 33 10.791 -0.369 -0.984 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.512 0.029 -2.978 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.934 1.047 -1.674 1.00 0.63 H new ATOM 0 HG CYS A 33 9.172 3.314 -2.945 1.00 0.62 H new ATOM 441 N LEU A 34 13.235 1.106 -2.378 1.00 0.55 N ATOM 442 CA LEU A 34 14.489 0.867 -3.092 1.00 0.69 C ATOM 443 C LEU A 34 15.344 -0.165 -2.365 1.00 0.81 C ATOM 444 O LEU A 34 16.322 -0.675 -2.910 1.00 0.97 O ATOM 445 CB LEU A 34 15.275 2.172 -3.277 1.00 0.69 C ATOM 446 CG LEU A 34 14.978 2.938 -4.571 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.486 3.066 -4.797 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.619 4.314 -4.537 1.00 1.14 C ATOM 0 H LEU A 34 13.212 1.979 -1.851 1.00 0.55 H new ATOM 0 HA LEU A 34 14.237 0.474 -4.077 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.065 2.826 -2.431 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.340 1.943 -3.246 1.00 0.69 H new ATOM 0 HG LEU A 34 15.404 2.371 -5.399 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.304 3.614 -5.722 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.043 2.073 -4.870 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.036 3.604 -3.962 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.397 4.842 -5.464 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.223 4.879 -3.694 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.699 4.210 -4.429 1.00 1.14 H new ATOM 460 N LEU A 35 14.965 -0.475 -1.130 1.00 0.82 N ATOM 461 CA LEU A 35 15.629 -1.520 -0.367 1.00 1.01 C ATOM 462 C LEU A 35 15.167 -2.878 -0.875 1.00 1.17 C ATOM 463 O LEU A 35 15.868 -3.878 -0.711 1.00 1.41 O ATOM 464 CB LEU A 35 15.302 -1.388 1.125 1.00 1.08 C ATOM 465 CG LEU A 35 15.676 -0.049 1.768 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.165 0.011 3.198 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.181 0.161 1.736 1.00 1.20 C ATOM 0 H LEU A 35 14.200 -0.015 -0.637 1.00 0.82 H new ATOM 0 HA LEU A 35 16.707 -1.423 -0.494 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.233 -1.549 1.260 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.815 -2.185 1.663 1.00 1.08 H new ATOM 0 HG LEU A 35 15.206 0.750 1.194 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.438 0.968 3.642 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.080 -0.094 3.201 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.610 -0.798 3.778 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.425 1.118 2.198 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.672 -0.642 2.285 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.527 0.158 0.702 1.00 1.20 H new ATOM 653 N LYS A 48 8.515 -0.393 4.039 1.00 0.93 N ATOM 654 CA LYS A 48 8.124 -0.699 2.674 1.00 0.80 C ATOM 655 C LYS A 48 7.928 0.580 1.879 1.00 0.65 C ATOM 656 O LYS A 48 8.170 1.675 2.388 1.00 0.71 O ATOM 657 CB LYS A 48 6.830 -1.515 2.662 1.00 1.03 C ATOM 658 CG LYS A 48 6.905 -2.788 3.483 1.00 1.44 C ATOM 659 CD LYS A 48 7.941 -3.746 2.925 1.00 1.97 C ATOM 660 CE LYS A 48 8.130 -4.947 3.832 1.00 2.35 C ATOM 661 NZ LYS A 48 6.869 -5.712 4.020 1.00 2.76 N ATOM 0 HA LYS A 48 8.920 -1.285 2.214 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.017 -0.896 3.041 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.582 -1.771 1.632 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.153 -2.543 4.516 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.929 -3.273 3.496 1.00 1.44 H new ATOM 0 HD2 LYS A 48 7.633 -4.081 1.935 1.00 1.97 H new ATOM 0 HD3 LYS A 48 8.891 -3.226 2.804 1.00 1.97 H new ATOM 0 HE2 LYS A 48 8.891 -5.603 3.410 1.00 2.35 H new ATOM 0 HE3 LYS A 48 8.499 -4.613 4.802 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 7.071 -6.594 4.532 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.195 -5.140 4.568 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.458 -5.937 3.092 1.00 2.76 H new ATOM 675 N CYS A 49 7.505 0.436 0.631 1.00 0.54 N ATOM 676 CA CYS A 49 7.132 1.573 -0.194 1.00 0.48 C ATOM 677 C CYS A 49 6.119 2.443 0.549 1.00 0.49 C ATOM 678 O CYS A 49 4.954 2.077 0.692 1.00 0.51 O ATOM 679 CB CYS A 49 6.548 1.069 -1.523 1.00 0.45 C ATOM 680 SG CYS A 49 6.122 2.360 -2.721 1.00 0.57 S ATOM 0 H CYS A 49 7.412 -0.467 0.166 1.00 0.54 H new ATOM 0 HA CYS A 49 8.013 2.179 -0.406 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.268 0.392 -1.984 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.653 0.485 -1.309 1.00 0.45 H new ATOM 0 HG CYS A 49 6.827 3.426 -2.480 1.00 0.57 H new ATOM 685 N GLU A 50 6.584 3.586 1.039 1.00 0.56 N ATOM 686 CA GLU A 50 5.743 4.494 1.809 1.00 0.66 C ATOM 687 C GLU A 50 4.564 4.983 0.978 1.00 0.61 C ATOM 688 O GLU A 50 3.496 5.276 1.510 1.00 0.71 O ATOM 689 CB GLU A 50 6.574 5.672 2.312 1.00 0.83 C ATOM 690 CG GLU A 50 7.742 5.244 3.186 1.00 0.95 C ATOM 691 CD GLU A 50 8.635 6.401 3.574 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.532 6.752 2.782 1.00 1.91 O ATOM 693 OE2 GLU A 50 8.445 6.962 4.671 1.00 1.80 O ATOM 0 H GLU A 50 7.544 3.907 0.916 1.00 0.56 H new ATOM 0 HA GLU A 50 5.343 3.953 2.667 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.953 6.233 1.458 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.932 6.347 2.878 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.360 4.767 4.088 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.332 4.497 2.656 1.00 0.95 H new ATOM 700 N ARG A 51 4.751 5.029 -0.335 1.00 0.56 N ATOM 701 CA ARG A 51 3.687 5.438 -1.241 1.00 0.61 C ATOM 702 C ARG A 51 2.836 4.240 -1.647 1.00 0.53 C ATOM 703 O ARG A 51 2.375 4.147 -2.782 1.00 0.65 O ATOM 704 CB ARG A 51 4.257 6.124 -2.474 1.00 0.74 C ATOM 705 CG ARG A 51 5.208 7.258 -2.136 1.00 0.90 C ATOM 706 CD ARG A 51 5.702 7.967 -3.381 1.00 1.18 C ATOM 707 NE ARG A 51 6.739 8.950 -3.068 1.00 1.63 N ATOM 708 CZ ARG A 51 7.444 9.615 -3.983 1.00 2.18 C ATOM 709 NH1 ARG A 51 7.218 9.414 -5.275 1.00 2.32 N ATOM 710 NH2 ARG A 51 8.382 10.474 -3.606 1.00 3.10 N ATOM 0 H ARG A 51 5.629 4.788 -0.795 1.00 0.56 H new ATOM 0 HA ARG A 51 3.053 6.152 -0.715 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.781 5.387 -3.083 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.437 6.513 -3.078 1.00 0.74 H new ATOM 0 HG2 ARG A 51 4.704 7.973 -1.486 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.059 6.865 -1.579 1.00 0.90 H new ATOM 0 HD2 ARG A 51 6.096 7.234 -4.085 1.00 1.18 H new ATOM 0 HD3 ARG A 51 4.866 8.464 -3.873 1.00 1.18 H new ATOM 0 HE ARG A 51 6.935 9.139 -2.085 1.00 1.63 H new ATOM 0 HH11 ARG A 51 6.503 8.749 -5.570 1.00 2.32 H new ATOM 0 HH12 ARG A 51 7.759 9.924 -5.973 1.00 2.32 H new ATOM 0 HH21 ARG A 51 8.565 10.627 -2.614 1.00 3.10 H new ATOM 0 HH22 ARG A 51 8.920 10.982 -4.308 1.00 3.10 H new ATOM 724 N ARG A 52 2.683 3.301 -0.725 1.00 0.44 N ATOM 725 CA ARG A 52 1.701 2.234 -0.865 1.00 0.47 C ATOM 726 C ARG A 52 0.648 2.382 0.219 1.00 0.47 C ATOM 727 O ARG A 52 -0.395 1.726 0.202 1.00 0.63 O ATOM 728 CB ARG A 52 2.355 0.859 -0.777 1.00 0.55 C ATOM 729 CG ARG A 52 3.107 0.470 -2.035 1.00 0.65 C ATOM 730 CD ARG A 52 2.216 0.540 -3.264 1.00 0.85 C ATOM 731 NE ARG A 52 0.857 0.072 -2.993 1.00 0.91 N ATOM 732 CZ ARG A 52 0.417 -1.154 -3.284 1.00 1.41 C ATOM 733 NH1 ARG A 52 1.260 -2.080 -3.726 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.863 -1.462 -3.103 1.00 1.74 N ATOM 0 H ARG A 52 3.230 3.256 0.134 1.00 0.44 H new ATOM 0 HA ARG A 52 1.237 2.315 -1.848 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.043 0.845 0.068 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.588 0.112 -0.575 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.963 1.132 -2.167 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.500 -0.541 -1.927 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.179 1.568 -3.625 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.653 -0.062 -4.061 1.00 0.85 H new ATOM 0 HE ARG A 52 0.205 0.723 -2.555 1.00 0.91 H new ATOM 0 HH11 ARG A 52 2.248 -1.856 -3.844 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.920 -3.016 -3.947 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.510 -0.761 -2.741 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.198 -2.399 -3.326 1.00 1.74 H new ATOM 748 N ARG A 53 0.947 3.262 1.157 1.00 0.47 N ATOM 749 CA ARG A 53 0.038 3.585 2.239 1.00 0.53 C ATOM 750 C ARG A 53 -0.978 4.598 1.746 1.00 0.44 C ATOM 751 O ARG A 53 -0.608 5.710 1.370 1.00 0.45 O ATOM 752 CB ARG A 53 0.796 4.182 3.429 1.00 0.68 C ATOM 753 CG ARG A 53 1.958 3.341 3.932 1.00 1.16 C ATOM 754 CD ARG A 53 2.700 4.069 5.041 1.00 1.17 C ATOM 755 NE ARG A 53 3.901 3.357 5.483 1.00 1.68 N ATOM 756 CZ ARG A 53 4.952 3.959 6.047 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.941 5.273 6.247 1.00 1.82 N ATOM 758 NH2 ARG A 53 6.010 3.251 6.423 1.00 2.90 N ATOM 0 H ARG A 53 1.829 3.773 1.189 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.458 2.670 2.562 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.173 5.165 3.145 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.094 4.334 4.249 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.589 2.384 4.300 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.641 3.125 3.110 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.980 5.063 4.693 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.031 4.206 5.891 1.00 1.17 H new ATOM 0 HE ARG A 53 3.937 2.346 5.353 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.129 5.824 5.970 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.745 5.730 6.678 1.00 1.82 H new ATOM 0 HH21 ARG A 53 6.024 2.241 6.282 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.809 3.717 6.853 1.00 2.90 H new ATOM 772 N CYS A 54 -2.241 4.204 1.704 1.00 0.46 N ATOM 773 CA CYS A 54 -3.307 5.117 1.328 1.00 0.46 C ATOM 774 C CYS A 54 -3.238 6.385 2.178 1.00 0.52 C ATOM 775 O CYS A 54 -3.409 6.338 3.396 1.00 0.69 O ATOM 776 CB CYS A 54 -4.665 4.439 1.488 1.00 0.59 C ATOM 777 SG CYS A 54 -6.060 5.466 0.978 1.00 0.64 S ATOM 0 H CYS A 54 -2.552 3.258 1.926 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.181 5.393 0.281 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.672 3.518 0.904 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.798 4.155 2.532 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.949 4.726 0.385 1.00 0.64 H new ATOM 782 N LEU A 55 -2.993 7.517 1.526 1.00 0.51 N ATOM 783 CA LEU A 55 -2.791 8.782 2.226 1.00 0.64 C ATOM 784 C LEU A 55 -4.109 9.322 2.775 1.00 0.78 C ATOM 785 O LEU A 55 -4.124 10.173 3.663 1.00 0.97 O ATOM 786 CB LEU A 55 -2.158 9.831 1.294 1.00 0.72 C ATOM 787 CG LEU A 55 -0.753 9.518 0.747 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.174 9.051 1.858 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.808 8.496 -0.380 1.00 1.07 C ATOM 0 H LEU A 55 -2.929 7.585 0.510 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.114 8.589 3.058 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.827 9.980 0.446 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.110 10.778 1.832 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.349 10.443 0.335 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.159 8.837 1.444 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.260 9.833 2.613 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.232 8.148 2.315 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.201 8.299 -0.742 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.248 7.570 -0.010 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.416 8.886 -1.196 1.00 1.07 H new ATOM 801 N ARG A 56 -5.214 8.815 2.243 1.00 0.86 N ATOM 802 CA ARG A 56 -6.535 9.252 2.642 1.00 1.10 C ATOM 803 C ARG A 56 -7.454 8.046 2.709 1.00 1.27 C ATOM 804 O ARG A 56 -8.290 7.846 1.829 1.00 1.87 O ATOM 805 CB ARG A 56 -7.102 10.266 1.648 1.00 1.24 C ATOM 806 CG ARG A 56 -6.243 11.504 1.458 1.00 1.28 C ATOM 807 CD ARG A 56 -6.915 12.512 0.539 1.00 1.54 C ATOM 808 NE ARG A 56 -7.383 11.897 -0.703 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.946 12.225 -1.921 1.00 2.58 C ATOM 810 NH1 ARG A 56 -5.992 13.137 -2.075 1.00 2.98 N ATOM 811 NH2 ARG A 56 -7.470 11.631 -2.984 1.00 3.38 N ATOM 0 H ARG A 56 -5.214 8.091 1.525 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.464 9.732 3.618 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.232 9.777 0.683 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.092 10.573 1.986 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.049 11.966 2.426 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.277 11.218 1.042 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.758 12.969 1.057 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.213 13.313 0.305 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.092 11.167 -0.634 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.586 13.594 -1.258 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -5.665 13.380 -3.010 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -8.201 10.929 -2.868 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -7.142 11.876 -3.918 1.00 3.38 H new ATOM 825 N ILE A 57 -7.248 7.216 3.716 1.00 1.08 N ATOM 826 CA ILE A 57 -8.081 6.037 3.918 1.00 1.25 C ATOM 827 C ILE A 57 -9.512 6.439 4.258 1.00 1.56 C ATOM 828 O ILE A 57 -9.849 6.681 5.418 1.00 1.90 O ATOM 829 CB ILE A 57 -7.519 5.116 5.028 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.117 4.638 4.652 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.439 3.920 5.250 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.430 3.833 5.731 1.00 2.03 C ATOM 0 H ILE A 57 -6.510 7.334 4.410 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.076 5.479 2.982 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.464 5.686 5.956 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.181 4.033 3.748 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.501 5.505 4.413 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -8.027 3.285 6.034 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.427 4.271 5.549 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.522 3.348 4.326 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.441 3.532 5.386 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.331 4.440 6.631 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -6.022 2.946 5.955 1.00 2.03 H new