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= -0.295 USER MOD Set 1.2: A 30 CYS SG : rot 41:sc= 1.67 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 1.71 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 1.39 USER MOD Set 2.1: A 15 CYS SG : rot 15:sc= 0.891 USER MOD Set 2.2: A 18 CYS SG : rot 166:sc= 0.542 USER MOD Set 2.3: A 21 CYS SG : rot -164:sc= 0.331 USER MOD Set 2.4: A 54 CYS SG : rot 122:sc= -1.95 USER MOD Single : A 22 GLN : amide:sc= 1.15 K(o=1.1,f=-0.84) 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 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0832) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -7.536 1.409 -0.971 1.00 1.51 N ATOM 224 CA CYS A 15 -8.872 1.773 -1.444 1.00 1.58 C ATOM 225 C CYS A 15 -8.982 1.699 -2.967 1.00 1.54 C ATOM 226 O CYS A 15 -10.076 1.647 -3.514 1.00 1.81 O ATOM 227 CB CYS A 15 -9.192 3.192 -0.993 1.00 1.49 C ATOM 228 SG CYS A 15 -8.392 3.645 0.557 1.00 1.54 S ATOM 0 HA CYS A 15 -9.580 1.061 -1.021 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -8.884 3.891 -1.771 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.271 3.295 -0.881 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.457 2.784 0.830 1.00 1.54 H new ATOM 233 N GLY A 16 -7.839 1.706 -3.641 1.00 1.34 N ATOM 234 CA GLY A 16 -7.827 1.687 -5.092 1.00 1.36 C ATOM 235 C GLY A 16 -8.119 3.041 -5.724 1.00 1.23 C ATOM 236 O GLY A 16 -8.032 3.184 -6.940 1.00 1.31 O ATOM 0 H GLY A 16 -6.916 1.725 -3.207 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.852 1.339 -5.434 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -8.564 0.965 -5.443 1.00 1.36 H new ATOM 240 N GLU A 17 -8.452 4.039 -4.908 1.00 1.13 N ATOM 241 CA GLU A 17 -8.836 5.349 -5.434 1.00 1.11 C ATOM 242 C GLU A 17 -7.781 6.418 -5.155 1.00 0.93 C ATOM 243 O GLU A 17 -7.618 7.350 -5.938 1.00 0.95 O ATOM 244 CB GLU A 17 -10.176 5.787 -4.850 1.00 1.32 C ATOM 245 CG GLU A 17 -11.327 4.863 -5.201 1.00 1.55 C ATOM 246 CD GLU A 17 -12.656 5.398 -4.716 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.934 5.298 -3.505 1.00 2.66 O ATOM 248 OE2 GLU A 17 -13.425 5.938 -5.543 1.00 2.12 O ATOM 0 H GLU A 17 -8.464 3.968 -3.891 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.924 5.242 -6.515 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -10.087 5.846 -3.765 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -10.406 6.791 -5.206 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.365 4.726 -6.282 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.150 3.881 -4.762 1.00 1.55 H new ATOM 255 N CYS A 18 -7.062 6.288 -4.050 1.00 0.84 N ATOM 256 CA CYS A 18 -6.034 7.266 -3.703 1.00 0.76 C ATOM 257 C CYS A 18 -4.812 7.044 -4.579 1.00 0.59 C ATOM 258 O CYS A 18 -4.639 5.952 -5.102 1.00 0.55 O ATOM 259 CB CYS A 18 -5.645 7.116 -2.233 1.00 0.84 C ATOM 260 SG CYS A 18 -7.033 6.705 -1.154 1.00 1.26 S ATOM 0 H CYS A 18 -7.167 5.524 -3.382 1.00 0.84 H new ATOM 0 HA CYS A 18 -6.424 8.271 -3.866 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.885 6.340 -2.145 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.192 8.046 -1.889 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.583 6.315 0.002 1.00 1.26 H new ATOM 265 N ALA A 19 -3.981 8.071 -4.740 1.00 0.62 N ATOM 266 CA ALA A 19 -2.778 7.978 -5.577 1.00 0.59 C ATOM 267 C ALA A 19 -2.006 6.680 -5.323 1.00 0.46 C ATOM 268 O ALA A 19 -1.927 5.814 -6.194 1.00 0.49 O ATOM 269 CB ALA A 19 -1.880 9.182 -5.340 1.00 0.74 C ATOM 0 H ALA A 19 -4.116 8.982 -4.302 1.00 0.62 H new ATOM 0 HA ALA A 19 -3.100 7.969 -6.618 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.991 9.102 -5.966 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -2.421 10.094 -5.592 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -1.584 9.214 -4.292 1.00 0.74 H new ATOM 275 N ALA A 20 -1.464 6.546 -4.117 1.00 0.37 N ATOM 276 CA ALA A 20 -0.734 5.350 -3.711 1.00 0.32 C ATOM 277 C ALA A 20 -1.623 4.106 -3.740 1.00 0.29 C ATOM 278 O ALA A 20 -1.144 2.985 -3.907 1.00 0.35 O ATOM 279 CB ALA A 20 -0.169 5.555 -2.315 1.00 0.36 C ATOM 0 H ALA A 20 -1.518 7.263 -3.394 1.00 0.37 H new ATOM 0 HA ALA A 20 0.077 5.189 -4.421 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.377 4.663 -2.009 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.506 6.411 -2.318 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -0.985 5.739 -1.616 1.00 0.36 H new ATOM 285 N CYS A 21 -2.919 4.310 -3.558 1.00 0.32 N ATOM 286 CA CYS A 21 -3.878 3.217 -3.567 1.00 0.42 C ATOM 287 C CYS A 21 -4.187 2.738 -4.993 1.00 0.47 C ATOM 288 O CYS A 21 -4.709 1.639 -5.181 1.00 0.59 O ATOM 289 CB CYS A 21 -5.147 3.631 -2.812 1.00 0.53 C ATOM 290 SG CYS A 21 -4.931 3.597 -1.014 1.00 0.64 S ATOM 0 H CYS A 21 -3.332 5.229 -3.401 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.435 2.365 -3.051 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.437 4.635 -3.120 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.964 2.964 -3.089 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.096 3.614 -0.437 1.00 0.64 H new ATOM 295 N GLN A 22 -3.868 3.563 -5.988 1.00 0.49 N ATOM 296 CA GLN A 22 -4.006 3.173 -7.391 1.00 0.62 C ATOM 297 C GLN A 22 -2.734 2.475 -7.855 1.00 0.56 C ATOM 298 O GLN A 22 -2.745 1.688 -8.803 1.00 0.63 O ATOM 299 CB GLN A 22 -4.272 4.393 -8.280 1.00 0.78 C ATOM 300 CG GLN A 22 -5.571 5.120 -7.973 1.00 0.91 C ATOM 301 CD GLN A 22 -5.828 6.271 -8.928 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.409 6.238 -10.084 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.519 7.296 -8.457 1.00 1.87 N ATOM 0 H GLN A 22 -3.511 4.508 -5.849 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.855 2.494 -7.475 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.444 5.093 -8.173 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.286 4.073 -9.322 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.400 4.415 -8.026 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.540 5.499 -6.951 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.850 7.288 -7.492 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -6.721 8.095 -9.059 1.00 1.87 H new ATOM 312 N VAL A 23 -1.645 2.777 -7.166 1.00 0.48 N ATOM 313 CA VAL A 23 -0.350 2.175 -7.438 1.00 0.48 C ATOM 314 C VAL A 23 -0.364 0.714 -6.995 1.00 0.49 C ATOM 315 O VAL A 23 -0.948 0.384 -5.967 1.00 0.85 O ATOM 316 CB VAL A 23 0.756 2.954 -6.689 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.120 2.323 -6.885 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.781 4.405 -7.141 1.00 0.55 C ATOM 0 H VAL A 23 -1.635 3.449 -6.399 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.145 2.218 -8.508 1.00 0.48 H new ATOM 0 HB VAL A 23 0.521 2.914 -5.625 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.869 2.900 -6.343 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.106 1.301 -6.507 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.367 2.314 -7.947 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.565 4.940 -6.605 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.979 4.449 -8.212 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.183 4.868 -6.931 1.00 0.55 H new ATOM 328 N THR A 24 0.245 -0.164 -7.780 1.00 0.51 N ATOM 329 CA THR A 24 0.186 -1.593 -7.503 1.00 0.58 C ATOM 330 C THR A 24 1.525 -2.140 -7.013 1.00 0.54 C ATOM 331 O THR A 24 1.567 -3.039 -6.169 1.00 0.65 O ATOM 332 CB THR A 24 -0.263 -2.377 -8.751 1.00 0.73 C ATOM 333 OG1 THR A 24 0.510 -1.975 -9.892 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.743 -2.151 -9.027 1.00 1.29 C ATOM 0 H THR A 24 0.783 0.086 -8.610 1.00 0.51 H new ATOM 0 HA THR A 24 -0.547 -1.726 -6.707 1.00 0.58 H new ATOM 0 HB THR A 24 -0.102 -3.438 -8.563 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.218 -2.480 -10.679 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.038 -2.714 -9.912 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.328 -2.488 -8.171 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.924 -1.089 -9.195 1.00 1.29 H new ATOM 342 N GLU A 25 2.615 -1.599 -7.535 1.00 0.52 N ATOM 343 CA GLU A 25 3.944 -2.080 -7.185 1.00 0.58 C ATOM 344 C GLU A 25 4.737 -0.986 -6.487 1.00 0.53 C ATOM 345 O GLU A 25 4.284 0.152 -6.395 1.00 0.61 O ATOM 346 CB GLU A 25 4.683 -2.544 -8.439 1.00 0.75 C ATOM 347 CG GLU A 25 3.918 -3.577 -9.251 1.00 0.99 C ATOM 348 CD GLU A 25 4.686 -4.045 -10.465 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.824 -3.262 -11.427 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.154 -5.202 -10.464 1.00 1.72 O ATOM 0 H GLU A 25 2.606 -0.827 -8.202 1.00 0.52 H new ATOM 0 HA GLU A 25 3.839 -2.924 -6.503 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.889 -1.679 -9.070 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.646 -2.964 -8.148 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.688 -4.434 -8.618 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.966 -3.152 -9.569 1.00 0.99 H new ATOM 357 N ASP A 26 5.911 -1.331 -5.981 1.00 0.52 N ATOM 358 CA ASP A 26 6.766 -0.344 -5.339 1.00 0.58 C ATOM 359 C ASP A 26 7.291 0.643 -6.379 1.00 0.47 C ATOM 360 O ASP A 26 7.699 0.260 -7.476 1.00 0.51 O ATOM 361 CB ASP A 26 7.922 -1.005 -4.573 1.00 0.76 C ATOM 362 CG ASP A 26 9.044 -1.505 -5.461 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.932 -0.699 -5.807 1.00 1.08 O ATOM 364 OD2 ASP A 26 9.050 -2.706 -5.802 1.00 0.86 O ATOM 0 H ASP A 26 6.291 -2.277 -6.002 1.00 0.52 H new ATOM 0 HA ASP A 26 6.169 0.199 -4.607 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.329 -0.288 -3.860 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.530 -1.842 -3.995 1.00 0.76 H new ATOM 369 N CYS A 27 7.225 1.925 -6.035 1.00 0.45 N ATOM 370 CA CYS A 27 7.577 2.996 -6.954 1.00 0.51 C ATOM 371 C CYS A 27 9.051 2.962 -7.367 1.00 0.52 C ATOM 372 O CYS A 27 9.418 3.470 -8.424 1.00 0.64 O ATOM 373 CB CYS A 27 7.255 4.351 -6.331 1.00 0.60 C ATOM 374 SG CYS A 27 8.530 4.969 -5.206 1.00 0.99 S ATOM 0 H CYS A 27 6.927 2.248 -5.114 1.00 0.45 H new ATOM 0 HA CYS A 27 6.981 2.845 -7.854 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.105 5.079 -7.128 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.313 4.275 -5.788 1.00 0.60 H new ATOM 0 HG CYS A 27 8.985 3.988 -4.485 1.00 0.99 H new ATOM 379 N GLY A 28 9.891 2.367 -6.526 1.00 0.47 N ATOM 380 CA GLY A 28 11.318 2.335 -6.795 1.00 0.61 C ATOM 381 C GLY A 28 12.013 3.660 -6.518 1.00 0.70 C ATOM 382 O GLY A 28 13.104 3.905 -7.029 1.00 0.88 O ATOM 0 H GLY A 28 9.609 1.905 -5.661 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.778 1.557 -6.186 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.478 2.060 -7.837 1.00 0.61 H new ATOM 386 N ALA A 29 11.393 4.519 -5.710 1.00 0.65 N ATOM 387 CA ALA A 29 11.994 5.810 -5.377 1.00 0.81 C ATOM 388 C ALA A 29 11.989 6.116 -3.871 1.00 0.73 C ATOM 389 O ALA A 29 12.332 7.225 -3.470 1.00 0.96 O ATOM 390 CB ALA A 29 11.297 6.925 -6.140 1.00 1.05 C ATOM 0 H ALA A 29 10.485 4.348 -5.278 1.00 0.65 H new ATOM 0 HA ALA A 29 13.040 5.750 -5.677 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.753 7.881 -5.884 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.397 6.751 -7.211 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.240 6.944 -5.873 1.00 1.05 H new ATOM 396 N CYS A 30 11.605 5.156 -3.029 1.00 0.53 N ATOM 397 CA CYS A 30 11.697 5.367 -1.584 1.00 0.54 C ATOM 398 C CYS A 30 12.896 4.597 -1.073 1.00 0.47 C ATOM 399 O CYS A 30 13.056 3.426 -1.408 1.00 0.45 O ATOM 400 CB CYS A 30 10.460 4.855 -0.835 1.00 0.67 C ATOM 401 SG CYS A 30 8.867 5.296 -1.545 1.00 0.78 S ATOM 0 H CYS A 30 11.237 4.248 -3.312 1.00 0.53 H new ATOM 0 HA CYS A 30 11.781 6.439 -1.408 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.520 3.768 -0.776 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.497 5.233 0.187 1.00 0.67 H new ATOM 0 HG CYS A 30 8.925 5.192 -2.840 1.00 0.78 H new ATOM 406 N SER A 31 13.724 5.239 -0.262 1.00 0.63 N ATOM 407 CA SER A 31 14.840 4.559 0.388 1.00 0.74 C ATOM 408 C SER A 31 14.357 3.296 1.107 1.00 0.66 C ATOM 409 O SER A 31 15.129 2.371 1.364 1.00 0.74 O ATOM 410 CB SER A 31 15.515 5.505 1.375 1.00 1.00 C ATOM 411 OG SER A 31 15.910 6.705 0.733 1.00 1.64 O ATOM 0 H SER A 31 13.646 6.231 -0.037 1.00 0.63 H new ATOM 0 HA SER A 31 15.562 4.263 -0.373 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.831 5.733 2.193 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.386 5.019 1.814 1.00 1.00 H new ATOM 0 HG SER A 31 16.339 7.298 1.384 1.00 1.64 H new ATOM 417 N THR A 32 13.070 3.284 1.432 1.00 0.59 N ATOM 418 CA THR A 32 12.429 2.130 2.026 1.00 0.62 C ATOM 419 C THR A 32 12.121 1.055 0.972 1.00 0.56 C ATOM 420 O THR A 32 12.498 -0.103 1.138 1.00 0.69 O ATOM 421 CB THR A 32 11.130 2.562 2.731 1.00 0.69 C ATOM 422 OG1 THR A 32 11.375 3.748 3.491 1.00 1.07 O ATOM 423 CG2 THR A 32 10.617 1.473 3.654 1.00 0.90 C ATOM 0 H THR A 32 12.446 4.078 1.289 1.00 0.59 H new ATOM 0 HA THR A 32 13.115 1.698 2.755 1.00 0.62 H new ATOM 0 HB THR A 32 10.374 2.751 1.969 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.549 4.026 3.939 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.699 1.808 4.137 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.415 0.571 3.076 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.368 1.256 4.413 1.00 0.90 H new ATOM 431 N CYS A 33 11.441 1.430 -0.119 1.00 0.43 N ATOM 432 CA CYS A 33 11.054 0.449 -1.135 1.00 0.53 C ATOM 433 C CYS A 33 12.245 -0.014 -1.977 1.00 0.58 C ATOM 434 O CYS A 33 12.142 -0.994 -2.708 1.00 0.70 O ATOM 435 CB CYS A 33 9.906 0.960 -2.024 1.00 0.63 C ATOM 436 SG CYS A 33 10.280 2.315 -3.170 1.00 0.62 S ATOM 0 H CYS A 33 11.153 2.388 -0.317 1.00 0.43 H new ATOM 0 HA CYS A 33 10.684 -0.422 -0.594 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.531 0.119 -2.607 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.094 1.283 -1.373 1.00 0.63 H new ATOM 0 HG CYS A 33 9.675 3.396 -2.776 1.00 0.62 H new ATOM 441 N LEU A 34 13.370 0.684 -1.873 1.00 0.55 N ATOM 442 CA LEU A 34 14.593 0.272 -2.565 1.00 0.69 C ATOM 443 C LEU A 34 15.247 -0.910 -1.858 1.00 0.81 C ATOM 444 O LEU A 34 16.212 -1.491 -2.358 1.00 0.97 O ATOM 445 CB LEU A 34 15.584 1.437 -2.682 1.00 0.69 C ATOM 446 CG LEU A 34 15.457 2.287 -3.952 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.039 2.783 -4.136 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.422 3.460 -3.909 1.00 1.14 C ATOM 0 H LEU A 34 13.464 1.535 -1.319 1.00 0.55 H new ATOM 0 HA LEU A 34 14.312 -0.039 -3.571 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.457 2.087 -1.816 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.596 1.036 -2.634 1.00 0.69 H new ATOM 0 HG LEU A 34 15.711 1.655 -4.803 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.978 3.383 -5.044 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.363 1.932 -4.218 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.753 3.392 -3.279 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.317 4.051 -4.819 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.199 4.083 -3.043 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.444 3.088 -3.834 1.00 1.14 H new ATOM 460 N LEU A 35 14.718 -1.267 -0.694 1.00 0.82 N ATOM 461 CA LEU A 35 15.222 -2.409 0.050 1.00 1.01 C ATOM 462 C LEU A 35 14.677 -3.704 -0.541 1.00 1.17 C ATOM 463 O LEU A 35 15.448 -4.584 -0.924 1.00 1.41 O ATOM 464 CB LEU A 35 14.835 -2.303 1.528 1.00 1.08 C ATOM 465 CG LEU A 35 15.310 -1.035 2.241 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.879 -1.049 3.699 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.820 -0.893 2.133 1.00 1.20 C ATOM 0 H LEU A 35 13.941 -0.781 -0.247 1.00 0.82 H new ATOM 0 HA LEU A 35 16.309 -2.415 -0.024 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.749 -2.359 1.607 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.238 -3.168 2.055 1.00 1.08 H new ATOM 0 HG LEU A 35 14.849 -0.176 1.754 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.226 -0.140 4.190 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.792 -1.100 3.757 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.310 -1.917 4.198 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.138 0.015 2.646 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.300 -1.757 2.592 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.106 -0.835 1.083 1.00 1.20 H new ATOM 653 N LYS A 48 8.404 -0.990 3.148 1.00 0.93 N ATOM 654 CA LYS A 48 7.133 -0.635 2.546 1.00 0.80 C ATOM 655 C LYS A 48 7.223 0.694 1.808 1.00 0.65 C ATOM 656 O LYS A 48 7.502 1.736 2.406 1.00 0.71 O ATOM 657 CB LYS A 48 6.061 -0.556 3.633 1.00 1.03 C ATOM 658 CG LYS A 48 5.856 -1.861 4.386 1.00 1.44 C ATOM 659 CD LYS A 48 4.975 -1.672 5.609 1.00 1.97 C ATOM 660 CE LYS A 48 4.614 -3.004 6.251 1.00 2.35 C ATOM 661 NZ LYS A 48 5.816 -3.812 6.598 1.00 2.76 N ATOM 0 HA LYS A 48 6.868 -1.404 1.820 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.334 0.224 4.344 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.117 -0.257 3.178 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.403 -2.597 3.722 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.823 -2.260 4.692 1.00 1.44 H new ATOM 0 HD2 LYS A 48 5.491 -1.045 6.336 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.064 -1.146 5.324 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.029 -2.823 7.153 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.982 -3.573 5.570 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 5.527 -4.644 7.152 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.288 -4.124 5.726 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.473 -3.233 7.159 1.00 2.76 H new ATOM 675 N CYS A 49 7.009 0.635 0.501 1.00 0.54 N ATOM 676 CA CYS A 49 6.974 1.821 -0.344 1.00 0.48 C ATOM 677 C CYS A 49 5.983 2.846 0.199 1.00 0.49 C ATOM 678 O CYS A 49 4.799 2.556 0.364 1.00 0.51 O ATOM 679 CB CYS A 49 6.602 1.407 -1.774 1.00 0.45 C ATOM 680 SG CYS A 49 6.495 2.764 -2.968 1.00 0.57 S ATOM 0 H CYS A 49 6.855 -0.238 -0.004 1.00 0.54 H new ATOM 0 HA CYS A 49 7.959 2.289 -0.349 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.340 0.688 -2.130 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.642 0.891 -1.748 1.00 0.45 H new ATOM 0 HG CYS A 49 7.294 3.724 -2.607 1.00 0.57 H new ATOM 685 N GLU A 50 6.483 4.046 0.475 1.00 0.56 N ATOM 686 CA GLU A 50 5.655 5.125 0.995 1.00 0.66 C ATOM 687 C GLU A 50 4.611 5.558 -0.029 1.00 0.61 C ATOM 688 O GLU A 50 3.606 6.171 0.317 1.00 0.71 O ATOM 689 CB GLU A 50 6.529 6.312 1.392 1.00 0.83 C ATOM 690 CG GLU A 50 7.565 5.970 2.450 1.00 0.95 C ATOM 691 CD GLU A 50 8.359 7.176 2.897 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.836 7.963 3.714 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.505 7.346 2.431 1.00 1.91 O ATOM 0 H GLU A 50 7.464 4.295 0.346 1.00 0.56 H new ATOM 0 HA GLU A 50 5.131 4.757 1.877 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.037 6.692 0.506 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.892 7.115 1.763 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.066 5.528 3.312 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.247 5.217 2.056 1.00 0.95 H new ATOM 700 N ARG A 51 4.852 5.232 -1.292 1.00 0.56 N ATOM 701 CA ARG A 51 3.897 5.534 -2.351 1.00 0.61 C ATOM 702 C ARG A 51 2.972 4.342 -2.584 1.00 0.53 C ATOM 703 O ARG A 51 2.403 4.180 -3.661 1.00 0.65 O ATOM 704 CB ARG A 51 4.619 5.917 -3.644 1.00 0.74 C ATOM 705 CG ARG A 51 5.576 7.086 -3.475 1.00 0.90 C ATOM 706 CD ARG A 51 6.112 7.567 -4.811 1.00 1.18 C ATOM 707 NE ARG A 51 7.231 8.492 -4.645 1.00 1.63 N ATOM 708 CZ ARG A 51 7.870 9.088 -5.653 1.00 2.18 C ATOM 709 NH1 ARG A 51 7.463 8.911 -6.904 1.00 2.32 N ATOM 710 NH2 ARG A 51 8.916 9.867 -5.404 1.00 3.10 N ATOM 0 H ARG A 51 5.699 4.759 -1.608 1.00 0.56 H new ATOM 0 HA ARG A 51 3.295 6.386 -2.037 1.00 0.61 H new ATOM 0 HB2 ARG A 51 5.173 5.053 -4.012 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.879 6.169 -4.404 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.064 7.906 -2.971 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.407 6.788 -2.835 1.00 0.90 H new ATOM 0 HD2 ARG A 51 6.433 6.710 -5.404 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.314 8.058 -5.367 1.00 1.18 H new ATOM 0 HE ARG A 51 7.544 8.695 -3.696 1.00 1.63 H new ATOM 0 HH11 ARG A 51 6.657 8.317 -7.099 1.00 2.32 H new ATOM 0 HH12 ARG A 51 7.956 9.370 -7.670 1.00 2.32 H new ATOM 0 HH21 ARG A 51 9.229 10.009 -4.444 1.00 3.10 H new ATOM 0 HH22 ARG A 51 9.406 10.324 -6.173 1.00 3.10 H new ATOM 724 N ARG A 52 2.857 3.494 -1.568 1.00 0.44 N ATOM 725 CA ARG A 52 1.924 2.377 -1.593 1.00 0.47 C ATOM 726 C ARG A 52 0.976 2.442 -0.403 1.00 0.47 C ATOM 727 O ARG A 52 -0.063 1.780 -0.377 1.00 0.63 O ATOM 728 CB ARG A 52 2.679 1.044 -1.600 1.00 0.55 C ATOM 729 CG ARG A 52 2.984 0.524 -2.996 1.00 0.65 C ATOM 730 CD ARG A 52 1.849 -0.345 -3.522 1.00 0.85 C ATOM 731 NE ARG A 52 0.543 0.299 -3.386 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.589 -0.356 -3.130 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.584 -1.678 -2.998 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.729 0.314 -3.019 1.00 1.74 N ATOM 0 H ARG A 52 3.404 3.562 -0.710 1.00 0.44 H new ATOM 0 HA ARG A 52 1.335 2.446 -2.508 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.614 1.163 -1.053 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.090 0.299 -1.065 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.146 1.364 -3.672 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.909 -0.053 -2.978 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.029 -0.576 -4.572 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.841 -1.293 -2.983 1.00 0.85 H new ATOM 0 HE ARG A 52 0.496 1.312 -3.494 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.289 -2.197 -3.093 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.453 -2.174 -2.802 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.737 1.328 -3.130 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.597 -0.185 -2.823 1.00 1.74 H new ATOM 748 N ARG A 53 1.343 3.252 0.575 1.00 0.47 N ATOM 749 CA ARG A 53 0.523 3.438 1.761 1.00 0.53 C ATOM 750 C ARG A 53 -0.547 4.479 1.486 1.00 0.44 C ATOM 751 O ARG A 53 -0.285 5.496 0.845 1.00 0.45 O ATOM 752 CB ARG A 53 1.382 3.859 2.958 1.00 0.68 C ATOM 753 CG ARG A 53 2.068 5.205 2.794 1.00 1.16 C ATOM 754 CD ARG A 53 2.984 5.509 3.967 1.00 1.17 C ATOM 755 NE ARG A 53 4.055 4.521 4.098 1.00 1.68 N ATOM 756 CZ ARG A 53 5.176 4.720 4.791 1.00 2.02 C ATOM 757 NH1 ARG A 53 5.372 5.866 5.430 1.00 1.82 N ATOM 758 NH2 ARG A 53 6.099 3.768 4.849 1.00 2.90 N ATOM 0 H ARG A 53 2.207 3.794 0.571 1.00 0.47 H new ATOM 0 HA ARG A 53 0.045 2.490 2.007 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.753 3.891 3.848 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.141 3.096 3.131 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.645 5.210 1.869 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.316 5.989 2.705 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.419 6.500 3.839 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.399 5.533 4.887 1.00 1.17 H new ATOM 0 HE ARG A 53 3.936 3.623 3.629 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.663 6.599 5.392 1.00 1.82 H new ATOM 0 HH12 ARG A 53 6.231 6.014 5.959 1.00 1.82 H new ATOM 0 HH21 ARG A 53 5.951 2.884 4.363 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.957 3.921 5.379 1.00 2.90 H new ATOM 772 N CYS A 54 -1.761 4.195 1.930 1.00 0.46 N ATOM 773 CA CYS A 54 -2.871 5.111 1.755 1.00 0.46 C ATOM 774 C CYS A 54 -2.533 6.501 2.292 1.00 0.52 C ATOM 775 O CYS A 54 -2.228 6.669 3.474 1.00 0.69 O ATOM 776 CB CYS A 54 -4.118 4.576 2.442 1.00 0.59 C ATOM 777 SG CYS A 54 -5.591 5.552 2.099 1.00 0.64 S ATOM 0 H CYS A 54 -2.001 3.331 2.417 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.064 5.197 0.686 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.289 3.548 2.122 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.949 4.551 3.519 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.500 4.792 1.563 1.00 0.64 H new ATOM 782 N LEU A 55 -2.585 7.485 1.406 1.00 0.51 N ATOM 783 CA LEU A 55 -2.305 8.868 1.762 1.00 0.64 C ATOM 784 C LEU A 55 -3.504 9.500 2.463 1.00 0.78 C ATOM 785 O LEU A 55 -3.367 10.483 3.186 1.00 0.97 O ATOM 786 CB LEU A 55 -1.983 9.667 0.499 1.00 0.72 C ATOM 787 CG LEU A 55 -0.919 9.053 -0.411 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.886 9.783 -1.743 1.00 1.28 C ATOM 789 CD2 LEU A 55 0.448 9.094 0.255 1.00 1.07 C ATOM 0 H LEU A 55 -2.822 7.348 0.423 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.452 8.883 2.441 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.901 9.791 -0.076 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.654 10.663 0.794 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.177 8.009 -0.591 1.00 0.82 H new ATOM 0 HD11 LEU A 55 -0.125 9.337 -2.383 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -1.860 9.702 -2.226 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.650 10.834 -1.576 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.190 8.652 -0.410 1.00 1.07 H new ATOM 0 HD22 LEU A 55 0.719 10.129 0.465 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.415 8.531 1.188 1.00 1.07 H new ATOM 801 N ARG A 56 -4.679 8.926 2.232 1.00 0.86 N ATOM 802 CA ARG A 56 -5.931 9.474 2.715 1.00 1.10 C ATOM 803 C ARG A 56 -6.890 8.340 3.023 1.00 1.27 C ATOM 804 O ARG A 56 -7.760 8.015 2.213 1.00 1.87 O ATOM 805 CB ARG A 56 -6.550 10.396 1.666 1.00 1.24 C ATOM 806 CG ARG A 56 -5.791 11.695 1.448 1.00 1.28 C ATOM 807 CD ARG A 56 -6.411 12.520 0.334 1.00 1.54 C ATOM 808 NE ARG A 56 -7.805 12.855 0.613 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.669 13.272 -0.310 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.279 13.418 -1.572 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.923 13.546 0.028 1.00 3.38 N ATOM 0 H ARG A 56 -4.785 8.062 1.700 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.739 10.052 3.619 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.610 9.860 0.719 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.572 10.632 1.964 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.785 12.274 2.371 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.752 11.474 1.204 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.838 13.437 0.200 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.352 11.967 -0.603 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.137 12.764 1.573 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -7.316 13.210 -1.835 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.943 13.738 -2.277 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.226 13.437 0.996 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -10.584 13.865 -0.680 1.00 3.38 H new ATOM 825 N ILE A 57 -6.678 7.700 4.158 1.00 1.08 N ATOM 826 CA ILE A 57 -7.531 6.599 4.597 1.00 1.25 C ATOM 827 C ILE A 57 -8.981 7.060 4.749 1.00 1.56 C ATOM 828 O ILE A 57 -9.357 7.655 5.763 1.00 1.90 O ATOM 829 CB ILE A 57 -7.041 5.998 5.933 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.571 5.579 5.819 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.905 4.807 6.326 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.979 5.066 7.116 1.00 2.03 C ATOM 0 H ILE A 57 -5.918 7.922 4.800 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.477 5.828 3.829 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.126 6.758 6.710 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.482 4.804 5.058 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.985 6.432 5.475 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.548 4.394 7.269 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.940 5.130 6.440 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.847 4.043 5.550 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.937 4.789 6.956 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.035 5.846 7.875 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.539 4.193 7.451 1.00 2.03 H new