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 -42:sc= 1.01 USER MOD Set 1.2: A 30 CYS SG : rot 48:sc= 0.821 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.91 USER MOD Set 1.4: A 49 CYS SG : rot 25:sc= 0.705 USER MOD Set 2.1: A 15 CYS SG : rot -29:sc= 2.38 USER MOD Set 2.2: A 18 CYS SG : rot -122:sc= 0.502 USER MOD Set 2.3: A 21 CYS SG : rot 86:sc= 1.48 USER MOD Set 2.4: A 54 CYS SG : rot 149:sc= 0.108 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.283 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.787 5.634 -0.054 1.00 1.51 N ATOM 224 CA CYS A 15 -9.667 6.517 -0.813 1.00 1.58 C ATOM 225 C CYS A 15 -9.977 5.940 -2.199 1.00 1.54 C ATOM 226 O CYS A 15 -11.038 6.197 -2.764 1.00 1.81 O ATOM 227 CB CYS A 15 -9.041 7.906 -0.962 1.00 1.49 C ATOM 228 SG CYS A 15 -7.681 7.987 -2.154 1.00 1.54 S ATOM 0 HA CYS A 15 -10.601 6.602 -0.258 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.816 8.610 -1.264 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.675 8.233 0.011 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.082 6.834 -2.208 1.00 1.54 H new ATOM 233 N GLY A 16 -9.039 5.162 -2.737 1.00 1.34 N ATOM 234 CA GLY A 16 -9.212 4.575 -4.053 1.00 1.36 C ATOM 235 C GLY A 16 -8.810 5.505 -5.187 1.00 1.23 C ATOM 236 O GLY A 16 -8.766 5.089 -6.341 1.00 1.31 O ATOM 0 H GLY A 16 -8.158 4.928 -2.280 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.621 3.661 -4.116 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.256 4.289 -4.181 1.00 1.36 H new ATOM 240 N GLU A 17 -8.495 6.758 -4.870 1.00 1.13 N ATOM 241 CA GLU A 17 -8.239 7.756 -5.906 1.00 1.11 C ATOM 242 C GLU A 17 -6.788 8.240 -5.926 1.00 0.93 C ATOM 243 O GLU A 17 -6.266 8.589 -6.983 1.00 0.95 O ATOM 244 CB GLU A 17 -9.172 8.949 -5.711 1.00 1.32 C ATOM 245 CG GLU A 17 -10.640 8.596 -5.866 1.00 1.55 C ATOM 246 CD GLU A 17 -11.555 9.724 -5.448 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.815 10.614 -6.285 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.026 9.724 -4.292 1.00 2.66 O ATOM 0 H GLU A 17 -8.411 7.105 -3.914 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.428 7.273 -6.865 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.010 9.370 -4.719 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.914 9.725 -6.432 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.840 8.337 -6.906 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.863 7.712 -5.269 1.00 1.55 H new ATOM 255 N CYS A 18 -6.130 8.247 -4.771 1.00 0.84 N ATOM 256 CA CYS A 18 -4.790 8.828 -4.675 1.00 0.76 C ATOM 257 C CYS A 18 -3.746 7.910 -5.291 1.00 0.59 C ATOM 258 O CYS A 18 -4.028 6.738 -5.559 1.00 0.55 O ATOM 259 CB CYS A 18 -4.410 9.118 -3.218 1.00 0.84 C ATOM 260 SG CYS A 18 -3.983 7.651 -2.245 1.00 1.26 S ATOM 0 H CYS A 18 -6.494 7.864 -3.899 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.812 9.766 -5.229 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.564 9.805 -3.207 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.242 9.630 -2.734 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.773 7.568 -1.216 1.00 1.26 H new ATOM 265 N ALA A 19 -2.554 8.456 -5.517 1.00 0.62 N ATOM 266 CA ALA A 19 -1.444 7.712 -6.100 1.00 0.59 C ATOM 267 C ALA A 19 -1.258 6.360 -5.424 1.00 0.46 C ATOM 268 O ALA A 19 -1.379 5.322 -6.069 1.00 0.49 O ATOM 269 CB ALA A 19 -0.165 8.526 -6.010 1.00 0.74 C ATOM 0 H ALA A 19 -2.332 9.428 -5.300 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.680 7.528 -7.148 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.658 7.961 -6.448 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.291 9.463 -6.552 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.058 8.739 -4.965 1.00 0.74 H new ATOM 275 N ALA A 20 -0.990 6.392 -4.118 1.00 0.37 N ATOM 276 CA ALA A 20 -0.748 5.183 -3.326 1.00 0.32 C ATOM 277 C ALA A 20 -1.835 4.127 -3.512 1.00 0.29 C ATOM 278 O ALA A 20 -1.556 2.930 -3.477 1.00 0.35 O ATOM 279 CB ALA A 20 -0.629 5.544 -1.858 1.00 0.36 C ATOM 0 H ALA A 20 -0.934 7.256 -3.579 1.00 0.37 H new ATOM 0 HA ALA A 20 0.186 4.749 -3.684 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.449 4.641 -1.275 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.201 6.237 -1.720 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.553 6.014 -1.523 1.00 0.36 H new ATOM 285 N CYS A 21 -3.070 4.568 -3.718 1.00 0.32 N ATOM 286 CA CYS A 21 -4.179 3.644 -3.912 1.00 0.42 C ATOM 287 C CYS A 21 -4.066 2.916 -5.250 1.00 0.47 C ATOM 288 O CYS A 21 -4.473 1.760 -5.377 1.00 0.59 O ATOM 289 CB CYS A 21 -5.514 4.386 -3.817 1.00 0.53 C ATOM 290 SG CYS A 21 -6.133 4.574 -2.127 1.00 0.64 S ATOM 0 H CYS A 21 -3.327 5.554 -3.755 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.136 2.896 -3.120 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.401 5.374 -4.264 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.258 3.852 -4.408 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.614 5.638 -1.591 1.00 0.64 H new ATOM 295 N GLN A 22 -3.498 3.589 -6.237 1.00 0.49 N ATOM 296 CA GLN A 22 -3.330 3.010 -7.563 1.00 0.62 C ATOM 297 C GLN A 22 -1.997 2.274 -7.672 1.00 0.56 C ATOM 298 O GLN A 22 -1.791 1.472 -8.583 1.00 0.63 O ATOM 299 CB GLN A 22 -3.419 4.102 -8.625 1.00 0.78 C ATOM 300 CG GLN A 22 -4.795 4.733 -8.732 1.00 0.91 C ATOM 301 CD GLN A 22 -4.807 5.936 -9.648 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.010 5.814 -10.856 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.589 7.108 -9.081 1.00 1.87 N ATOM 0 H GLN A 22 -3.144 4.541 -6.146 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.130 2.288 -7.726 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.689 4.879 -8.398 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.145 3.680 -9.592 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.504 3.992 -9.101 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.133 5.032 -7.740 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -4.425 7.166 -8.076 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.585 7.956 -9.648 1.00 1.87 H new ATOM 312 N VAL A 23 -1.088 2.558 -6.752 1.00 0.48 N ATOM 313 CA VAL A 23 0.207 1.896 -6.735 1.00 0.48 C ATOM 314 C VAL A 23 0.063 0.471 -6.219 1.00 0.49 C ATOM 315 O VAL A 23 -0.548 0.240 -5.176 1.00 0.85 O ATOM 316 CB VAL A 23 1.229 2.654 -5.857 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.579 1.961 -5.877 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.377 4.092 -6.319 1.00 0.55 C ATOM 0 H VAL A 23 -1.223 3.242 -6.008 1.00 0.48 H new ATOM 0 HA VAL A 23 0.578 1.885 -7.760 1.00 0.48 H new ATOM 0 HB VAL A 23 0.852 2.653 -4.834 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.281 2.513 -5.252 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.473 0.946 -5.494 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.954 1.925 -6.900 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.101 4.605 -5.686 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.723 4.108 -7.353 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.414 4.597 -6.251 1.00 0.55 H new ATOM 328 N THR A 24 0.594 -0.480 -6.970 1.00 0.51 N ATOM 329 CA THR A 24 0.578 -1.873 -6.558 1.00 0.58 C ATOM 330 C THR A 24 1.997 -2.426 -6.466 1.00 0.54 C ATOM 331 O THR A 24 2.230 -3.494 -5.901 1.00 0.65 O ATOM 332 CB THR A 24 -0.252 -2.729 -7.535 1.00 0.73 C ATOM 333 OG1 THR A 24 0.139 -2.453 -8.890 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.740 -2.459 -7.366 1.00 1.29 C ATOM 0 H THR A 24 1.042 -0.311 -7.870 1.00 0.51 H new ATOM 0 HA THR A 24 0.115 -1.920 -5.572 1.00 0.58 H new ATOM 0 HB THR A 24 -0.062 -3.779 -7.310 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.393 -3.003 -9.502 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.303 -3.075 -8.067 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.040 -2.702 -6.347 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.944 -1.407 -7.564 1.00 1.29 H new ATOM 342 N GLU A 25 2.945 -1.675 -7.007 1.00 0.52 N ATOM 343 CA GLU A 25 4.333 -2.109 -7.069 1.00 0.58 C ATOM 344 C GLU A 25 5.231 -1.126 -6.335 1.00 0.53 C ATOM 345 O GLU A 25 4.770 -0.106 -5.826 1.00 0.61 O ATOM 346 CB GLU A 25 4.779 -2.204 -8.528 1.00 0.75 C ATOM 347 CG GLU A 25 3.948 -3.158 -9.368 1.00 0.99 C ATOM 348 CD GLU A 25 4.239 -3.018 -10.845 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.635 -2.136 -11.488 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.082 -3.780 -11.369 1.00 1.72 O ATOM 0 H GLU A 25 2.776 -0.754 -7.413 1.00 0.52 H new ATOM 0 HA GLU A 25 4.412 -3.087 -6.594 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.736 -1.211 -8.975 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.821 -2.523 -8.559 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.147 -4.183 -9.055 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.889 -2.970 -9.188 1.00 0.99 H new ATOM 357 N ASP A 26 6.511 -1.447 -6.269 1.00 0.52 N ATOM 358 CA ASP A 26 7.508 -0.522 -5.755 1.00 0.58 C ATOM 359 C ASP A 26 7.652 0.660 -6.710 1.00 0.47 C ATOM 360 O ASP A 26 8.130 0.516 -7.834 1.00 0.51 O ATOM 361 CB ASP A 26 8.856 -1.228 -5.548 1.00 0.76 C ATOM 362 CG ASP A 26 9.354 -1.945 -6.788 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.711 -2.925 -7.212 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.389 -1.521 -7.350 1.00 1.08 O ATOM 0 H ASP A 26 6.887 -2.347 -6.567 1.00 0.52 H new ATOM 0 HA ASP A 26 7.179 -0.152 -4.784 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.599 -0.493 -5.238 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.761 -1.947 -4.735 1.00 0.76 H new ATOM 369 N CYS A 27 7.192 1.824 -6.259 1.00 0.45 N ATOM 370 CA CYS A 27 7.189 3.024 -7.088 1.00 0.51 C ATOM 371 C CYS A 27 8.596 3.400 -7.556 1.00 0.52 C ATOM 372 O CYS A 27 8.769 3.999 -8.618 1.00 0.64 O ATOM 373 CB CYS A 27 6.567 4.197 -6.327 1.00 0.60 C ATOM 374 SG CYS A 27 7.705 5.035 -5.199 1.00 0.99 S ATOM 0 H CYS A 27 6.816 1.961 -5.321 1.00 0.45 H new ATOM 0 HA CYS A 27 6.590 2.804 -7.971 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.187 4.922 -7.047 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.711 3.834 -5.758 1.00 0.60 H new ATOM 0 HG CYS A 27 8.413 4.151 -4.560 1.00 0.99 H new ATOM 379 N GLY A 28 9.599 3.042 -6.759 1.00 0.47 N ATOM 380 CA GLY A 28 10.969 3.357 -7.104 1.00 0.61 C ATOM 381 C GLY A 28 11.409 4.724 -6.616 1.00 0.70 C ATOM 382 O GLY A 28 12.451 5.226 -7.035 1.00 0.88 O ATOM 0 H GLY A 28 9.484 2.539 -5.879 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.627 2.598 -6.681 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.084 3.311 -8.187 1.00 0.61 H new ATOM 386 N ALA A 29 10.624 5.336 -5.732 1.00 0.65 N ATOM 387 CA ALA A 29 10.972 6.648 -5.195 1.00 0.81 C ATOM 388 C ALA A 29 10.956 6.697 -3.660 1.00 0.73 C ATOM 389 O ALA A 29 10.891 7.777 -3.077 1.00 0.96 O ATOM 390 CB ALA A 29 10.042 7.708 -5.764 1.00 1.05 C ATOM 0 H ALA A 29 9.751 4.948 -5.375 1.00 0.65 H new ATOM 0 HA ALA A 29 11.998 6.851 -5.502 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.310 8.683 -5.357 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.136 7.729 -6.850 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.013 7.472 -5.493 1.00 1.05 H new ATOM 396 N CYS A 30 11.015 5.545 -2.997 1.00 0.53 N ATOM 397 CA CYS A 30 11.154 5.530 -1.546 1.00 0.54 C ATOM 398 C CYS A 30 12.394 4.731 -1.183 1.00 0.47 C ATOM 399 O CYS A 30 12.590 3.640 -1.705 1.00 0.45 O ATOM 400 CB CYS A 30 9.958 4.858 -0.882 1.00 0.67 C ATOM 401 SG CYS A 30 8.347 5.262 -1.574 1.00 0.78 S ATOM 0 H CYS A 30 10.970 4.624 -3.434 1.00 0.53 H new ATOM 0 HA CYS A 30 11.223 6.561 -1.200 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.095 3.778 -0.937 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.956 5.125 0.175 1.00 0.67 H new ATOM 0 HG CYS A 30 8.389 5.147 -2.868 1.00 0.78 H new ATOM 406 N SER A 31 13.215 5.271 -0.289 1.00 0.63 N ATOM 407 CA SER A 31 14.387 4.561 0.222 1.00 0.74 C ATOM 408 C SER A 31 14.001 3.176 0.754 1.00 0.66 C ATOM 409 O SER A 31 14.847 2.296 0.905 1.00 0.74 O ATOM 410 CB SER A 31 15.064 5.385 1.324 1.00 1.00 C ATOM 411 OG SER A 31 16.326 4.843 1.680 1.00 1.64 O ATOM 0 H SER A 31 13.091 6.205 0.101 1.00 0.63 H new ATOM 0 HA SER A 31 15.089 4.424 -0.600 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.191 6.413 0.984 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.420 5.417 2.203 1.00 1.00 H new ATOM 0 HG SER A 31 16.731 5.392 2.383 1.00 1.64 H new ATOM 417 N THR A 32 12.719 2.999 1.048 1.00 0.59 N ATOM 418 CA THR A 32 12.176 1.737 1.455 1.00 0.62 C ATOM 419 C THR A 32 11.999 0.798 0.259 1.00 0.56 C ATOM 420 O THR A 32 12.570 -0.289 0.222 1.00 0.69 O ATOM 421 CB THR A 32 10.824 1.987 2.119 1.00 0.69 C ATOM 422 OG1 THR A 32 10.197 3.123 1.508 1.00 1.07 O ATOM 423 CG2 THR A 32 10.974 2.222 3.614 1.00 0.90 C ATOM 0 H THR A 32 12.028 3.748 1.006 1.00 0.59 H new ATOM 0 HA THR A 32 12.864 1.260 2.153 1.00 0.62 H new ATOM 0 HB THR A 32 10.205 1.101 1.981 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.278 2.894 1.257 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.993 2.397 4.055 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.429 1.346 4.076 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.608 3.092 3.784 1.00 0.90 H new ATOM 431 N CYS A 33 11.221 1.230 -0.735 1.00 0.43 N ATOM 432 CA CYS A 33 10.956 0.395 -1.900 1.00 0.53 C ATOM 433 C CYS A 33 12.209 0.231 -2.767 1.00 0.58 C ATOM 434 O CYS A 33 12.281 -0.669 -3.600 1.00 0.70 O ATOM 435 CB CYS A 33 9.752 0.923 -2.708 1.00 0.63 C ATOM 436 SG CYS A 33 9.946 2.538 -3.510 1.00 0.62 S ATOM 0 H CYS A 33 10.769 2.144 -0.754 1.00 0.43 H new ATOM 0 HA CYS A 33 10.686 -0.599 -1.543 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.512 0.189 -3.477 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.893 0.977 -2.040 1.00 0.63 H new ATOM 0 HG CYS A 33 9.211 3.418 -2.897 1.00 0.62 H new ATOM 441 N LEU A 34 13.206 1.082 -2.536 1.00 0.55 N ATOM 442 CA LEU A 34 14.487 0.988 -3.242 1.00 0.69 C ATOM 443 C LEU A 34 15.327 -0.170 -2.710 1.00 0.81 C ATOM 444 O LEU A 34 16.334 -0.547 -3.314 1.00 0.97 O ATOM 445 CB LEU A 34 15.265 2.306 -3.122 1.00 0.69 C ATOM 446 CG LEU A 34 15.015 3.331 -4.235 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.538 3.439 -4.554 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.560 4.694 -3.836 1.00 1.14 C ATOM 0 H LEU A 34 13.154 1.847 -1.864 1.00 0.55 H new ATOM 0 HA LEU A 34 14.275 0.798 -4.294 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.016 2.767 -2.166 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.330 2.077 -3.098 1.00 0.69 H new ATOM 0 HG LEU A 34 15.536 2.987 -5.128 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.390 4.173 -5.346 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.165 2.469 -4.883 1.00 1.09 H new ATOM 0 HD13 LEU A 34 12.995 3.753 -3.662 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.374 5.409 -4.637 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.064 5.032 -2.926 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.633 4.619 -3.658 1.00 1.14 H new ATOM 460 N LEU A 35 14.902 -0.743 -1.590 1.00 0.82 N ATOM 461 CA LEU A 35 15.605 -1.874 -1.002 1.00 1.01 C ATOM 462 C LEU A 35 15.309 -3.140 -1.788 1.00 1.17 C ATOM 463 O LEU A 35 16.098 -4.085 -1.756 1.00 1.41 O ATOM 464 CB LEU A 35 15.179 -2.078 0.454 1.00 1.08 C ATOM 465 CG LEU A 35 15.421 -0.896 1.393 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.905 -1.219 2.786 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.898 -0.538 1.440 1.00 1.20 C ATOM 0 H LEU A 35 14.076 -0.443 -1.073 1.00 0.82 H new ATOM 0 HA LEU A 35 16.674 -1.662 -1.035 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.116 -2.319 0.471 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.708 -2.945 0.849 1.00 1.08 H new ATOM 0 HG LEU A 35 14.876 -0.033 1.010 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.083 -0.370 3.446 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.836 -1.424 2.739 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.426 -2.095 3.173 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.047 0.306 2.114 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.469 -1.394 1.799 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.239 -0.268 0.440 1.00 1.20 H new ATOM 653 N LYS A 48 8.094 -1.192 3.520 1.00 0.93 N ATOM 654 CA LYS A 48 7.979 -1.270 2.077 1.00 0.80 C ATOM 655 C LYS A 48 7.707 0.114 1.499 1.00 0.65 C ATOM 656 O LYS A 48 7.760 1.111 2.222 1.00 0.71 O ATOM 657 CB LYS A 48 6.851 -2.238 1.706 1.00 1.03 C ATOM 658 CG LYS A 48 6.969 -3.587 2.400 1.00 1.44 C ATOM 659 CD LYS A 48 5.744 -4.453 2.162 1.00 1.97 C ATOM 660 CE LYS A 48 5.816 -5.739 2.968 1.00 2.35 C ATOM 661 NZ LYS A 48 4.612 -6.585 2.768 1.00 2.76 N ATOM 0 HA LYS A 48 8.915 -1.640 1.658 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.893 -1.786 1.964 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.851 -2.390 0.627 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.857 -4.106 2.038 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.104 -3.434 3.471 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.845 -3.900 2.435 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.663 -4.690 1.101 1.00 1.97 H new ATOM 0 HE2 LYS A 48 6.705 -6.299 2.680 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.920 -5.499 4.026 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.699 -7.453 3.335 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.765 -6.060 3.067 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.527 -6.835 1.762 1.00 2.76 H new ATOM 675 N CYS A 49 7.428 0.163 0.205 1.00 0.54 N ATOM 676 CA CYS A 49 7.106 1.409 -0.488 1.00 0.48 C ATOM 677 C CYS A 49 6.101 2.245 0.306 1.00 0.49 C ATOM 678 O CYS A 49 4.982 1.808 0.571 1.00 0.51 O ATOM 679 CB CYS A 49 6.537 1.083 -1.876 1.00 0.45 C ATOM 680 SG CYS A 49 6.157 2.517 -2.910 1.00 0.57 S ATOM 0 H CYS A 49 7.418 -0.659 -0.398 1.00 0.54 H new ATOM 0 HA CYS A 49 8.019 1.995 -0.589 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.252 0.453 -2.405 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.628 0.496 -1.749 1.00 0.45 H new ATOM 0 HG CYS A 49 6.885 3.527 -2.536 1.00 0.57 H new ATOM 685 N GLU A 50 6.518 3.451 0.686 1.00 0.56 N ATOM 686 CA GLU A 50 5.669 4.355 1.456 1.00 0.66 C ATOM 687 C GLU A 50 4.466 4.821 0.648 1.00 0.61 C ATOM 688 O GLU A 50 3.462 5.251 1.208 1.00 0.71 O ATOM 689 CB GLU A 50 6.472 5.565 1.932 1.00 0.83 C ATOM 690 CG GLU A 50 7.592 5.210 2.895 1.00 0.95 C ATOM 691 CD GLU A 50 8.268 6.433 3.476 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.711 7.034 4.414 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.358 6.804 2.990 1.00 1.91 O ATOM 0 H GLU A 50 7.442 3.825 0.472 1.00 0.56 H new ATOM 0 HA GLU A 50 5.302 3.801 2.320 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.896 6.073 1.066 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.797 6.271 2.417 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.190 4.602 3.705 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.333 4.601 2.377 1.00 0.95 H new ATOM 700 N ARG A 51 4.560 4.717 -0.670 1.00 0.56 N ATOM 701 CA ARG A 51 3.477 5.150 -1.543 1.00 0.61 C ATOM 702 C ARG A 51 2.524 3.993 -1.816 1.00 0.53 C ATOM 703 O ARG A 51 2.001 3.844 -2.916 1.00 0.65 O ATOM 704 CB ARG A 51 4.029 5.711 -2.856 1.00 0.74 C ATOM 705 CG ARG A 51 5.084 6.792 -2.655 1.00 0.90 C ATOM 706 CD ARG A 51 4.517 8.017 -1.953 1.00 1.18 C ATOM 707 NE ARG A 51 3.551 8.729 -2.785 1.00 1.63 N ATOM 708 CZ ARG A 51 2.882 9.813 -2.393 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.045 10.294 -1.166 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.053 10.419 -3.231 1.00 3.10 N ATOM 0 H ARG A 51 5.372 4.338 -1.157 1.00 0.56 H new ATOM 0 HA ARG A 51 2.926 5.944 -1.039 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.460 4.896 -3.438 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.206 6.121 -3.442 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.910 6.388 -2.069 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.492 7.085 -3.622 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.038 7.712 -1.023 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.331 8.691 -1.686 1.00 1.18 H new ATOM 0 HE ARG A 51 3.377 8.374 -3.725 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.685 9.834 -0.519 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.531 11.124 -0.871 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.927 10.056 -4.176 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.541 11.249 -2.931 1.00 3.10 H new ATOM 724 N ARG A 52 2.333 3.159 -0.806 1.00 0.44 N ATOM 725 CA ARG A 52 1.333 2.106 -0.855 1.00 0.47 C ATOM 726 C ARG A 52 0.198 2.429 0.102 1.00 0.47 C ATOM 727 O ARG A 52 -0.955 2.062 -0.124 1.00 0.63 O ATOM 728 CB ARG A 52 1.945 0.754 -0.490 1.00 0.55 C ATOM 729 CG ARG A 52 2.790 0.140 -1.593 1.00 0.65 C ATOM 730 CD ARG A 52 1.976 -0.103 -2.856 1.00 0.85 C ATOM 731 NE ARG A 52 0.593 -0.481 -2.557 1.00 0.91 N ATOM 732 CZ ARG A 52 0.088 -1.708 -2.724 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.863 -2.708 -3.126 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.196 -1.934 -2.474 1.00 1.74 N ATOM 0 H ARG A 52 2.863 3.193 0.065 1.00 0.44 H new ATOM 0 HA ARG A 52 0.948 2.047 -1.873 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.561 0.874 0.401 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.144 0.062 -0.232 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.627 0.800 -1.821 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.213 -0.803 -1.246 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.980 0.799 -3.468 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.447 -0.890 -3.444 1.00 0.85 H new ATOM 0 HE ARG A 52 -0.029 0.243 -2.196 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.853 -2.544 -3.310 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.469 -3.640 -3.251 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.795 -1.173 -2.155 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.583 -2.869 -2.601 1.00 1.74 H new ATOM 748 N ARG A 53 0.546 3.121 1.174 1.00 0.47 N ATOM 749 CA ARG A 53 -0.422 3.541 2.173 1.00 0.53 C ATOM 750 C ARG A 53 -1.137 4.803 1.703 1.00 0.44 C ATOM 751 O ARG A 53 -0.502 5.779 1.302 1.00 0.45 O ATOM 752 CB ARG A 53 0.275 3.783 3.519 1.00 0.68 C ATOM 753 CG ARG A 53 1.314 4.892 3.480 1.00 1.16 C ATOM 754 CD ARG A 53 2.064 5.021 4.794 1.00 1.17 C ATOM 755 NE ARG A 53 2.990 6.150 4.764 1.00 1.68 N ATOM 756 CZ ARG A 53 4.314 6.042 4.859 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.881 4.855 5.056 1.00 1.82 N ATOM 758 NH2 ARG A 53 5.069 7.129 4.767 1.00 2.90 N ATOM 0 H ARG A 53 1.504 3.407 1.376 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.161 2.751 2.308 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.477 4.029 4.268 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.755 2.859 3.840 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.024 4.695 2.676 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.825 5.838 3.248 1.00 1.16 H new ATOM 0 HD2 ARG A 53 1.353 5.151 5.610 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.614 4.101 4.994 1.00 1.17 H new ATOM 0 HE ARG A 53 2.596 7.085 4.663 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.301 4.020 5.135 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.896 4.780 5.128 1.00 1.82 H new ATOM 0 HH21 ARG A 53 4.635 8.041 4.624 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.084 7.053 4.839 1.00 2.90 H new ATOM 772 N CYS A 54 -2.460 4.755 1.710 1.00 0.46 N ATOM 773 CA CYS A 54 -3.280 5.880 1.293 1.00 0.46 C ATOM 774 C CYS A 54 -2.900 7.153 2.050 1.00 0.52 C ATOM 775 O CYS A 54 -2.875 7.173 3.280 1.00 0.69 O ATOM 776 CB CYS A 54 -4.750 5.563 1.528 1.00 0.59 C ATOM 777 SG CYS A 54 -5.883 6.810 0.874 1.00 0.64 S ATOM 0 H CYS A 54 -2.994 3.937 2.004 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.106 6.050 0.230 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.981 4.601 1.071 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.922 5.457 2.599 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.995 6.240 0.514 1.00 0.64 H new ATOM 782 N LEU A 55 -2.629 8.218 1.304 1.00 0.51 N ATOM 783 CA LEU A 55 -2.267 9.499 1.902 1.00 0.64 C ATOM 784 C LEU A 55 -3.500 10.187 2.484 1.00 0.78 C ATOM 785 O LEU A 55 -3.390 11.067 3.337 1.00 0.97 O ATOM 786 CB LEU A 55 -1.603 10.423 0.869 1.00 0.72 C ATOM 787 CG LEU A 55 -0.236 9.976 0.325 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.706 9.604 1.458 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.380 8.822 -0.654 1.00 1.07 C ATOM 0 H LEU A 55 -2.653 8.220 0.284 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.555 9.300 2.703 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.285 10.537 0.026 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.485 11.409 1.319 1.00 0.72 H new ATOM 0 HG LEU A 55 0.195 10.820 -0.214 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.665 9.292 1.046 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.854 10.467 2.107 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.275 8.786 2.035 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.604 8.530 -1.020 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.846 7.975 -0.151 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.002 9.133 -1.494 1.00 1.07 H new ATOM 801 N ARG A 56 -4.673 9.779 2.020 1.00 0.86 N ATOM 802 CA ARG A 56 -5.928 10.355 2.487 1.00 1.10 C ATOM 803 C ARG A 56 -6.698 9.338 3.322 1.00 1.27 C ATOM 804 O ARG A 56 -7.806 9.611 3.786 1.00 1.87 O ATOM 805 CB ARG A 56 -6.773 10.814 1.295 1.00 1.24 C ATOM 806 CG ARG A 56 -6.093 11.876 0.442 1.00 1.28 C ATOM 807 CD ARG A 56 -6.923 12.230 -0.782 1.00 1.54 C ATOM 808 NE ARG A 56 -8.189 12.870 -0.430 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.278 12.841 -1.198 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.276 12.169 -2.345 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.372 13.492 -0.825 1.00 3.38 N ATOM 0 H ARG A 56 -4.783 9.048 1.317 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.706 11.220 3.112 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.005 9.951 0.670 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.722 11.206 1.662 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.926 12.772 1.040 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.113 11.517 0.126 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.349 12.896 -1.427 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.123 11.325 -1.356 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.242 13.369 0.458 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.437 11.671 -2.643 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.113 12.151 -2.927 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.380 14.016 0.050 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.205 13.469 -1.414 1.00 3.38 H new ATOM 825 N ILE A 57 -6.067 8.175 3.514 1.00 1.08 N ATOM 826 CA ILE A 57 -6.644 7.035 4.221 1.00 1.25 C ATOM 827 C ILE A 57 -8.126 6.850 3.880 1.00 1.56 C ATOM 828 O ILE A 57 -8.519 6.981 2.718 1.00 1.90 O ATOM 829 CB ILE A 57 -6.386 7.177 5.735 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.963 7.707 5.942 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.536 5.835 6.457 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.553 7.826 7.396 1.00 2.03 C ATOM 0 H ILE A 57 -5.121 8.000 3.174 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.152 6.121 3.887 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.121 7.867 6.150 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.263 7.046 5.431 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.879 8.686 5.471 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.347 5.972 7.522 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.548 5.456 6.313 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.820 5.121 6.050 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.534 8.208 7.457 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.228 8.511 7.910 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.602 6.845 7.869 1.00 2.03 H new