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 -43:sc= 1.69 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= 2.11 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.65 USER MOD Set 1.4: A 49 CYS SG : rot 23:sc= -0.0722 USER MOD Set 2.1: A 15 CYS SG : rot -41:sc= 1.92 USER MOD Set 2.2: A 18 CYS SG : rot -126:sc= 0.112 USER MOD Set 2.3: A 21 CYS SG : rot -110:sc= 1.47 USER MOD Set 2.4: A 54 CYS SG : rot 91:sc= -0.172 USER MOD Single : A 22 GLN : amide:sc= 0.619 K(o=0.62,f=-0.35) 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 155:sc= 0.148 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc=-0.00343 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.780 4.708 0.675 1.00 1.51 N ATOM 224 CA CYS A 15 -9.613 5.714 0.033 1.00 1.58 C ATOM 225 C CYS A 15 -9.916 5.362 -1.425 1.00 1.54 C ATOM 226 O CYS A 15 -10.983 5.692 -1.943 1.00 1.81 O ATOM 227 CB CYS A 15 -8.913 7.063 0.104 1.00 1.49 C ATOM 228 SG CYS A 15 -7.615 7.299 -1.131 1.00 1.54 S ATOM 0 HA CYS A 15 -10.564 5.753 0.563 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.657 7.851 -0.014 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.478 7.181 1.097 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.925 6.203 -1.251 1.00 1.54 H new ATOM 233 N GLY A 16 -8.967 4.702 -2.084 1.00 1.34 N ATOM 234 CA GLY A 16 -9.132 4.355 -3.484 1.00 1.36 C ATOM 235 C GLY A 16 -8.842 5.507 -4.435 1.00 1.23 C ATOM 236 O GLY A 16 -8.741 5.305 -5.644 1.00 1.31 O ATOM 0 H GLY A 16 -8.084 4.401 -1.671 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.471 3.522 -3.724 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.153 4.009 -3.646 1.00 1.36 H new ATOM 240 N GLU A 17 -8.675 6.708 -3.897 1.00 1.13 N ATOM 241 CA GLU A 17 -8.531 7.896 -4.730 1.00 1.11 C ATOM 242 C GLU A 17 -7.090 8.390 -4.773 1.00 0.93 C ATOM 243 O GLU A 17 -6.652 8.949 -5.776 1.00 0.95 O ATOM 244 CB GLU A 17 -9.422 9.019 -4.211 1.00 1.32 C ATOM 245 CG GLU A 17 -10.890 8.649 -4.127 1.00 1.55 C ATOM 246 CD GLU A 17 -11.729 9.785 -3.592 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.556 10.151 -2.410 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.562 10.318 -4.356 1.00 2.12 O ATOM 0 H GLU A 17 -8.636 6.886 -2.893 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.831 7.615 -5.740 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.075 9.317 -3.222 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.313 9.887 -4.862 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.250 8.367 -5.116 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.008 7.777 -3.484 1.00 1.55 H new ATOM 255 N CYS A 18 -6.348 8.186 -3.694 1.00 0.84 N ATOM 256 CA CYS A 18 -4.979 8.675 -3.640 1.00 0.76 C ATOM 257 C CYS A 18 -4.084 7.778 -4.473 1.00 0.59 C ATOM 258 O CYS A 18 -4.356 6.578 -4.582 1.00 0.55 O ATOM 259 CB CYS A 18 -4.458 8.745 -2.196 1.00 0.84 C ATOM 260 SG CYS A 18 -3.928 7.157 -1.498 1.00 1.26 S ATOM 0 H CYS A 18 -6.664 7.694 -2.858 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.965 9.687 -4.045 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.618 9.439 -2.161 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.241 9.161 -1.562 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.554 6.944 -0.379 1.00 1.26 H new ATOM 265 N ALA A 19 -3.054 8.356 -5.079 1.00 0.62 N ATOM 266 CA ALA A 19 -2.147 7.611 -5.945 1.00 0.59 C ATOM 267 C ALA A 19 -1.739 6.288 -5.309 1.00 0.46 C ATOM 268 O ALA A 19 -1.828 5.239 -5.939 1.00 0.49 O ATOM 269 CB ALA A 19 -0.920 8.448 -6.264 1.00 0.74 C ATOM 0 H ALA A 19 -2.825 9.345 -4.986 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.673 7.387 -6.873 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.251 7.881 -6.911 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.226 9.363 -6.771 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.402 8.701 -5.339 1.00 0.74 H new ATOM 275 N ALA A 20 -1.353 6.355 -4.037 1.00 0.37 N ATOM 276 CA ALA A 20 -0.872 5.194 -3.294 1.00 0.32 C ATOM 277 C ALA A 20 -1.851 4.019 -3.337 1.00 0.29 C ATOM 278 O ALA A 20 -1.434 2.865 -3.390 1.00 0.35 O ATOM 279 CB ALA A 20 -0.593 5.588 -1.855 1.00 0.36 C ATOM 0 H ALA A 20 -1.365 7.217 -3.492 1.00 0.37 H new ATOM 0 HA ALA A 20 0.047 4.858 -3.775 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.234 4.719 -1.303 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.165 6.371 -1.833 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.509 5.957 -1.395 1.00 0.36 H new ATOM 285 N CYS A 21 -3.146 4.312 -3.326 1.00 0.32 N ATOM 286 CA CYS A 21 -4.166 3.266 -3.360 1.00 0.42 C ATOM 287 C CYS A 21 -4.205 2.573 -4.721 1.00 0.47 C ATOM 288 O CYS A 21 -4.546 1.394 -4.824 1.00 0.59 O ATOM 289 CB CYS A 21 -5.545 3.847 -3.032 1.00 0.53 C ATOM 290 SG CYS A 21 -5.907 3.965 -1.262 1.00 0.64 S ATOM 0 H CYS A 21 -3.516 5.262 -3.294 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.903 2.525 -2.605 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.621 4.841 -3.473 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.308 3.229 -3.506 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.823 3.098 -0.948 1.00 0.64 H new ATOM 295 N GLN A 22 -3.855 3.312 -5.759 1.00 0.49 N ATOM 296 CA GLN A 22 -3.906 2.794 -7.118 1.00 0.62 C ATOM 297 C GLN A 22 -2.541 2.280 -7.575 1.00 0.56 C ATOM 298 O GLN A 22 -2.424 1.662 -8.635 1.00 0.63 O ATOM 299 CB GLN A 22 -4.428 3.877 -8.058 1.00 0.78 C ATOM 300 CG GLN A 22 -5.869 4.270 -7.766 1.00 0.91 C ATOM 301 CD GLN A 22 -6.333 5.457 -8.582 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.862 5.685 -9.697 1.00 2.02 O ATOM 303 NE2 GLN A 22 -7.270 6.215 -8.038 1.00 1.87 N ATOM 0 H GLN A 22 -3.531 4.277 -5.688 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.589 1.944 -7.140 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.793 4.759 -7.977 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.354 3.525 -9.087 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.520 3.420 -7.968 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.969 4.503 -6.706 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -7.633 5.991 -7.112 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.630 7.024 -8.545 1.00 1.87 H new ATOM 312 N VAL A 23 -1.514 2.542 -6.778 1.00 0.48 N ATOM 313 CA VAL A 23 -0.172 2.051 -7.061 1.00 0.48 C ATOM 314 C VAL A 23 -0.085 0.561 -6.748 1.00 0.49 C ATOM 315 O VAL A 23 -0.418 0.135 -5.649 1.00 0.85 O ATOM 316 CB VAL A 23 0.891 2.819 -6.240 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.263 2.181 -6.375 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.949 4.274 -6.670 1.00 0.55 C ATOM 0 H VAL A 23 -1.586 3.096 -5.924 1.00 0.48 H new ATOM 0 HA VAL A 23 0.030 2.214 -8.120 1.00 0.48 H new ATOM 0 HB VAL A 23 0.596 2.770 -5.192 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.986 2.745 -5.786 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.224 1.153 -6.014 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.565 2.186 -7.422 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.702 4.798 -6.081 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.210 4.331 -7.727 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.024 4.739 -6.511 1.00 0.55 H new ATOM 328 N THR A 24 0.342 -0.226 -7.722 1.00 0.51 N ATOM 329 CA THR A 24 0.432 -1.666 -7.543 1.00 0.58 C ATOM 330 C THR A 24 1.885 -2.134 -7.535 1.00 0.54 C ATOM 331 O THR A 24 2.185 -3.263 -7.141 1.00 0.65 O ATOM 332 CB THR A 24 -0.336 -2.407 -8.652 1.00 0.73 C ATOM 333 OG1 THR A 24 0.070 -1.923 -9.940 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.838 -2.225 -8.489 1.00 1.29 C ATOM 0 H THR A 24 0.631 0.107 -8.642 1.00 0.51 H new ATOM 0 HA THR A 24 -0.018 -1.899 -6.578 1.00 0.58 H new ATOM 0 HB THR A 24 -0.104 -3.469 -8.573 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.423 -2.401 -10.639 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.358 -2.758 -9.285 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.150 -2.622 -7.523 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.084 -1.164 -8.542 1.00 1.29 H new ATOM 342 N GLU A 25 2.781 -1.264 -7.970 1.00 0.52 N ATOM 343 CA GLU A 25 4.192 -1.602 -8.082 1.00 0.58 C ATOM 344 C GLU A 25 5.008 -0.848 -7.044 1.00 0.53 C ATOM 345 O GLU A 25 4.611 0.224 -6.589 1.00 0.61 O ATOM 346 CB GLU A 25 4.715 -1.233 -9.472 1.00 0.75 C ATOM 347 CG GLU A 25 3.882 -1.778 -10.618 1.00 0.99 C ATOM 348 CD GLU A 25 4.386 -1.303 -11.963 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.143 -0.128 -12.313 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.027 -2.101 -12.677 1.00 1.72 O ATOM 0 H GLU A 25 2.555 -0.311 -8.254 1.00 0.52 H new ATOM 0 HA GLU A 25 4.293 -2.675 -7.917 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.759 -0.147 -9.554 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.736 -1.602 -9.573 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.896 -2.868 -10.590 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.844 -1.469 -10.490 1.00 0.99 H new ATOM 357 N ASP A 26 6.144 -1.411 -6.663 1.00 0.52 N ATOM 358 CA ASP A 26 7.107 -0.672 -5.866 1.00 0.58 C ATOM 359 C ASP A 26 7.664 0.461 -6.717 1.00 0.47 C ATOM 360 O ASP A 26 8.323 0.228 -7.728 1.00 0.51 O ATOM 361 CB ASP A 26 8.228 -1.581 -5.340 1.00 0.76 C ATOM 362 CG ASP A 26 8.995 -2.303 -6.433 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.464 -3.295 -6.978 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.138 -1.902 -6.737 1.00 1.08 O ATOM 0 H ASP A 26 6.419 -2.367 -6.890 1.00 0.52 H new ATOM 0 HA ASP A 26 6.610 -0.262 -4.987 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.925 -0.981 -4.755 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.797 -2.319 -4.663 1.00 0.76 H new ATOM 369 N CYS A 27 7.342 1.689 -6.325 1.00 0.45 N ATOM 370 CA CYS A 27 7.640 2.860 -7.139 1.00 0.51 C ATOM 371 C CYS A 27 9.136 3.016 -7.422 1.00 0.52 C ATOM 372 O CYS A 27 9.527 3.658 -8.394 1.00 0.64 O ATOM 373 CB CYS A 27 7.099 4.123 -6.470 1.00 0.60 C ATOM 374 SG CYS A 27 8.238 4.903 -5.303 1.00 0.99 S ATOM 0 H CYS A 27 6.872 1.899 -5.444 1.00 0.45 H new ATOM 0 HA CYS A 27 7.145 2.713 -8.099 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.841 4.846 -7.244 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.176 3.874 -5.946 1.00 0.60 H new ATOM 0 HG CYS A 27 8.796 3.990 -4.565 1.00 0.99 H new ATOM 379 N GLY A 28 9.967 2.430 -6.565 1.00 0.47 N ATOM 380 CA GLY A 28 11.403 2.495 -6.756 1.00 0.61 C ATOM 381 C GLY A 28 11.996 3.846 -6.397 1.00 0.70 C ATOM 382 O GLY A 28 13.120 4.151 -6.786 1.00 0.88 O ATOM 0 H GLY A 28 9.669 1.910 -5.740 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.879 1.724 -6.149 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.635 2.269 -7.797 1.00 0.61 H new ATOM 386 N ALA A 29 11.248 4.664 -5.663 1.00 0.65 N ATOM 387 CA ALA A 29 11.746 5.971 -5.249 1.00 0.81 C ATOM 388 C ALA A 29 11.472 6.266 -3.770 1.00 0.73 C ATOM 389 O ALA A 29 11.250 7.414 -3.394 1.00 0.96 O ATOM 390 CB ALA A 29 11.150 7.064 -6.126 1.00 1.05 C ATOM 0 H ALA A 29 10.303 4.448 -5.345 1.00 0.65 H new ATOM 0 HA ALA A 29 12.829 5.954 -5.374 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.530 8.034 -5.806 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.429 6.889 -7.165 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.064 7.052 -6.035 1.00 1.05 H new ATOM 396 N CYS A 30 11.459 5.233 -2.933 1.00 0.53 N ATOM 397 CA CYS A 30 11.421 5.431 -1.487 1.00 0.54 C ATOM 398 C CYS A 30 12.626 4.748 -0.872 1.00 0.47 C ATOM 399 O CYS A 30 13.001 3.660 -1.305 1.00 0.45 O ATOM 400 CB CYS A 30 10.174 4.813 -0.855 1.00 0.67 C ATOM 401 SG CYS A 30 8.611 5.222 -1.641 1.00 0.78 S ATOM 0 H CYS A 30 11.474 4.257 -3.228 1.00 0.53 H new ATOM 0 HA CYS A 30 11.415 6.505 -1.301 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.288 3.729 -0.859 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.126 5.125 0.188 1.00 0.67 H new ATOM 0 HG CYS A 30 8.734 5.120 -2.931 1.00 0.78 H new ATOM 406 N SER A 31 13.210 5.369 0.143 1.00 0.63 N ATOM 407 CA SER A 31 14.283 4.746 0.912 1.00 0.74 C ATOM 408 C SER A 31 13.861 3.352 1.384 1.00 0.66 C ATOM 409 O SER A 31 14.697 2.494 1.648 1.00 0.74 O ATOM 410 CB SER A 31 14.653 5.625 2.112 1.00 1.00 C ATOM 411 OG SER A 31 15.786 5.120 2.802 1.00 1.64 O ATOM 0 H SER A 31 12.959 6.307 0.455 1.00 0.63 H new ATOM 0 HA SER A 31 15.158 4.644 0.270 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.857 6.640 1.771 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.806 5.683 2.796 1.00 1.00 H new ATOM 0 HG SER A 31 15.995 5.705 3.560 1.00 1.64 H new ATOM 417 N THR A 32 12.553 3.150 1.487 1.00 0.59 N ATOM 418 CA THR A 32 11.981 1.892 1.884 1.00 0.62 C ATOM 419 C THR A 32 11.904 0.896 0.720 1.00 0.56 C ATOM 420 O THR A 32 12.444 -0.206 0.802 1.00 0.69 O ATOM 421 CB THR A 32 10.581 2.153 2.435 1.00 0.69 C ATOM 422 OG1 THR A 32 10.196 3.501 2.123 1.00 1.07 O ATOM 423 CG2 THR A 32 10.537 1.934 3.937 1.00 0.90 C ATOM 0 H THR A 32 11.860 3.872 1.292 1.00 0.59 H new ATOM 0 HA THR A 32 12.622 1.445 2.644 1.00 0.62 H new ATOM 0 HB THR A 32 9.885 1.453 1.973 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.218 3.564 2.098 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.529 2.127 4.303 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.815 0.904 4.163 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.236 2.614 4.424 1.00 0.90 H new ATOM 431 N CYS A 33 11.231 1.283 -0.368 1.00 0.43 N ATOM 432 CA CYS A 33 11.021 0.372 -1.494 1.00 0.53 C ATOM 433 C CYS A 33 12.311 0.136 -2.288 1.00 0.58 C ATOM 434 O CYS A 33 12.338 -0.667 -3.214 1.00 0.70 O ATOM 435 CB CYS A 33 9.877 0.853 -2.404 1.00 0.63 C ATOM 436 SG CYS A 33 10.196 2.359 -3.352 1.00 0.62 S ATOM 0 H CYS A 33 10.827 2.211 -0.491 1.00 0.43 H new ATOM 0 HA CYS A 33 10.724 -0.590 -1.076 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.634 0.052 -3.103 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.993 1.016 -1.787 1.00 0.63 H new ATOM 0 HG CYS A 33 9.487 3.335 -2.868 1.00 0.62 H new ATOM 441 N LEU A 34 13.371 0.857 -1.942 1.00 0.55 N ATOM 442 CA LEU A 34 14.693 0.579 -2.498 1.00 0.69 C ATOM 443 C LEU A 34 15.323 -0.606 -1.778 1.00 0.81 C ATOM 444 O LEU A 34 16.134 -1.341 -2.344 1.00 0.97 O ATOM 445 CB LEU A 34 15.601 1.811 -2.402 1.00 0.69 C ATOM 446 CG LEU A 34 15.564 2.753 -3.616 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.139 3.060 -4.031 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.306 4.046 -3.315 1.00 1.14 C ATOM 0 H LEU A 34 13.343 1.635 -1.283 1.00 0.55 H new ATOM 0 HA LEU A 34 14.577 0.331 -3.553 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.322 2.379 -1.514 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.627 1.474 -2.256 1.00 0.69 H new ATOM 0 HG LEU A 34 16.060 2.244 -4.442 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.147 3.728 -4.892 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.629 2.133 -4.296 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.615 3.539 -3.204 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.268 4.699 -4.187 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.837 4.546 -2.467 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.345 3.822 -3.075 1.00 1.14 H new ATOM 460 N LEU A 35 14.933 -0.791 -0.524 1.00 0.82 N ATOM 461 CA LEU A 35 15.439 -1.886 0.286 1.00 1.01 C ATOM 462 C LEU A 35 14.686 -3.170 -0.028 1.00 1.17 C ATOM 463 O LEU A 35 15.301 -4.210 -0.250 1.00 1.41 O ATOM 464 CB LEU A 35 15.301 -1.555 1.773 1.00 1.08 C ATOM 465 CG LEU A 35 15.972 -0.255 2.217 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.793 -0.051 3.713 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.448 -0.258 1.849 1.00 1.20 C ATOM 0 H LEU A 35 14.262 -0.190 -0.044 1.00 0.82 H new ATOM 0 HA LEU A 35 16.494 -2.028 0.051 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.241 -1.500 2.019 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.721 -2.378 2.352 1.00 1.08 H new ATOM 0 HG LEU A 35 15.494 0.574 1.695 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.276 0.879 4.014 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.730 -0.000 3.949 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.244 -0.885 4.251 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.906 0.676 2.174 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.944 -1.095 2.340 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.553 -0.357 0.769 1.00 1.20 H new ATOM 653 N LYS A 48 7.574 0.160 4.193 1.00 0.93 N ATOM 654 CA LYS A 48 7.191 -0.201 2.836 1.00 0.80 C ATOM 655 C LYS A 48 7.205 1.025 1.932 1.00 0.65 C ATOM 656 O LYS A 48 7.388 2.148 2.407 1.00 0.71 O ATOM 657 CB LYS A 48 5.797 -0.835 2.836 1.00 1.03 C ATOM 658 CG LYS A 48 4.685 0.121 3.249 1.00 1.44 C ATOM 659 CD LYS A 48 3.341 -0.586 3.360 1.00 1.97 C ATOM 660 CE LYS A 48 3.274 -1.498 4.578 1.00 2.35 C ATOM 661 NZ LYS A 48 3.272 -0.736 5.857 1.00 2.76 N ATOM 0 HA LYS A 48 7.912 -0.923 2.453 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.582 -1.217 1.838 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.797 -1.690 3.512 1.00 1.03 H new ATOM 0 HG2 LYS A 48 4.935 0.577 4.207 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.611 0.929 2.521 1.00 1.44 H new ATOM 0 HD2 LYS A 48 2.545 0.156 3.419 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.164 -1.172 2.458 1.00 1.97 H new ATOM 0 HE2 LYS A 48 2.374 -2.110 4.521 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.124 -2.180 4.566 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.006 -1.369 6.638 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.221 -0.350 6.032 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 2.587 0.044 5.795 1.00 2.76 H new ATOM 675 N CYS A 49 7.034 0.797 0.632 1.00 0.54 N ATOM 676 CA CYS A 49 6.946 1.878 -0.344 1.00 0.48 C ATOM 677 C CYS A 49 5.934 2.925 0.117 1.00 0.49 C ATOM 678 O CYS A 49 4.783 2.602 0.415 1.00 0.51 O ATOM 679 CB CYS A 49 6.538 1.310 -1.711 1.00 0.45 C ATOM 680 SG CYS A 49 6.395 2.529 -3.048 1.00 0.57 S ATOM 0 H CYS A 49 6.953 -0.136 0.228 1.00 0.54 H new ATOM 0 HA CYS A 49 7.921 2.356 -0.434 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.269 0.557 -2.005 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.581 0.800 -1.603 1.00 0.45 H new ATOM 0 HG CYS A 49 7.106 3.578 -2.757 1.00 0.57 H new ATOM 685 N GLU A 50 6.366 4.179 0.177 1.00 0.56 N ATOM 686 CA GLU A 50 5.495 5.270 0.599 1.00 0.66 C ATOM 687 C GLU A 50 4.406 5.553 -0.437 1.00 0.61 C ATOM 688 O GLU A 50 3.598 6.463 -0.271 1.00 0.71 O ATOM 689 CB GLU A 50 6.312 6.534 0.870 1.00 0.83 C ATOM 690 CG GLU A 50 7.375 6.344 1.940 1.00 0.95 C ATOM 691 CD GLU A 50 8.006 7.647 2.372 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.837 8.191 1.616 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.677 8.131 3.477 1.00 1.80 O ATOM 0 H GLU A 50 7.315 4.466 -0.061 1.00 0.56 H new ATOM 0 HA GLU A 50 5.004 4.962 1.522 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.791 6.854 -0.055 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.639 7.335 1.175 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.929 5.856 2.807 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.150 5.677 1.562 1.00 0.95 H new ATOM 700 N ARG A 51 4.395 4.775 -1.509 1.00 0.56 N ATOM 701 CA ARG A 51 3.336 4.854 -2.502 1.00 0.61 C ATOM 702 C ARG A 51 2.386 3.671 -2.348 1.00 0.53 C ATOM 703 O ARG A 51 1.608 3.365 -3.242 1.00 0.65 O ATOM 704 CB ARG A 51 3.923 4.905 -3.913 1.00 0.74 C ATOM 705 CG ARG A 51 4.828 6.105 -4.141 1.00 0.90 C ATOM 706 CD ARG A 51 4.070 7.414 -3.977 1.00 1.18 C ATOM 707 NE ARG A 51 4.968 8.564 -3.930 1.00 1.63 N ATOM 708 CZ ARG A 51 5.090 9.368 -2.872 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.382 9.140 -1.769 1.00 2.32 N ATOM 710 NH2 ARG A 51 5.923 10.397 -2.917 1.00 3.10 N ATOM 0 H ARG A 51 5.112 4.079 -1.713 1.00 0.56 H new ATOM 0 HA ARG A 51 2.772 5.773 -2.342 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.488 3.991 -4.098 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.109 4.929 -4.638 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.659 6.074 -3.437 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.256 6.054 -5.142 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.370 7.534 -4.804 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.479 7.378 -3.062 1.00 1.18 H new ATOM 0 HE ARG A 51 5.535 8.765 -4.754 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.742 8.347 -1.729 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.480 9.758 -0.963 1.00 2.32 H new ATOM 0 HH21 ARG A 51 6.470 10.574 -3.760 1.00 3.10 H new ATOM 0 HH22 ARG A 51 6.017 11.012 -2.109 1.00 3.10 H new ATOM 724 N ARG A 52 2.477 2.997 -1.210 1.00 0.44 N ATOM 725 CA ARG A 52 1.555 1.917 -0.880 1.00 0.47 C ATOM 726 C ARG A 52 0.741 2.283 0.349 1.00 0.47 C ATOM 727 O ARG A 52 -0.301 1.689 0.630 1.00 0.63 O ATOM 728 CB ARG A 52 2.319 0.606 -0.656 1.00 0.55 C ATOM 729 CG ARG A 52 2.881 0.001 -1.935 1.00 0.65 C ATOM 730 CD ARG A 52 1.825 -0.789 -2.699 1.00 0.85 C ATOM 731 NE ARG A 52 0.593 -0.027 -2.902 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.633 -0.527 -2.736 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.803 -1.811 -2.439 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.690 0.255 -2.887 1.00 1.74 N ATOM 0 H ARG A 52 3.183 3.179 -0.497 1.00 0.44 H new ATOM 0 HA ARG A 52 0.872 1.771 -1.717 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.138 0.787 0.041 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.653 -0.117 -0.184 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.272 0.795 -2.571 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.718 -0.653 -1.691 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.228 -1.086 -3.667 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.596 -1.705 -2.154 1.00 0.85 H new ATOM 0 HE ARG A 52 0.676 0.948 -3.189 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.007 -2.422 -2.336 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.744 -2.185 -2.314 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.567 1.238 -3.130 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.628 -0.125 -2.761 1.00 1.74 H new ATOM 748 N ARG A 53 1.236 3.269 1.070 1.00 0.47 N ATOM 749 CA ARG A 53 0.545 3.805 2.233 1.00 0.53 C ATOM 750 C ARG A 53 -0.450 4.872 1.795 1.00 0.44 C ATOM 751 O ARG A 53 -0.066 5.864 1.176 1.00 0.45 O ATOM 752 CB ARG A 53 1.550 4.394 3.229 1.00 0.68 C ATOM 753 CG ARG A 53 2.523 5.376 2.601 1.00 1.16 C ATOM 754 CD ARG A 53 3.435 6.012 3.633 1.00 1.17 C ATOM 755 NE ARG A 53 2.707 6.914 4.523 1.00 1.68 N ATOM 756 CZ ARG A 53 3.277 7.605 5.508 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.573 7.474 5.757 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.544 8.424 6.251 1.00 2.90 N ATOM 0 H ARG A 53 2.127 3.723 0.869 1.00 0.47 H new ATOM 0 HA ARG A 53 0.006 2.996 2.726 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.005 4.896 4.028 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.113 3.581 3.688 1.00 0.68 H new ATOM 0 HG2 ARG A 53 3.126 4.861 1.853 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.966 6.155 2.080 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.916 5.231 4.222 1.00 1.17 H new ATOM 0 HD3 ARG A 53 4.227 6.563 3.127 1.00 1.17 H new ATOM 0 HE ARG A 53 1.703 7.021 4.381 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.139 6.841 5.192 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.003 8.006 6.513 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.546 8.523 6.067 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.979 8.954 7.006 1.00 2.90 H new ATOM 772 N CYS A 54 -1.725 4.640 2.078 1.00 0.46 N ATOM 773 CA CYS A 54 -2.775 5.574 1.705 1.00 0.46 C ATOM 774 C CYS A 54 -2.463 6.981 2.215 1.00 0.52 C ATOM 775 O CYS A 54 -2.363 7.212 3.419 1.00 0.69 O ATOM 776 CB CYS A 54 -4.126 5.102 2.238 1.00 0.59 C ATOM 777 SG CYS A 54 -5.508 6.155 1.752 1.00 0.64 S ATOM 0 H CYS A 54 -2.056 3.808 2.567 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.823 5.610 0.617 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.312 4.088 1.884 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.081 5.056 3.326 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.010 5.723 0.633 1.00 0.64 H new ATOM 782 N LEU A 55 -2.303 7.909 1.283 1.00 0.51 N ATOM 783 CA LEU A 55 -1.977 9.291 1.616 1.00 0.64 C ATOM 784 C LEU A 55 -3.228 10.071 2.021 1.00 0.78 C ATOM 785 O LEU A 55 -3.153 11.243 2.380 1.00 0.97 O ATOM 786 CB LEU A 55 -1.292 9.956 0.421 1.00 0.72 C ATOM 787 CG LEU A 55 -0.042 9.227 -0.087 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.483 9.881 -1.353 1.00 1.28 C ATOM 789 CD2 LEU A 55 1.037 9.202 0.986 1.00 1.07 C ATOM 0 H LEU A 55 -2.394 7.730 0.283 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.297 9.294 2.468 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.009 10.032 -0.396 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.016 10.973 0.698 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.319 8.199 -0.321 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.370 9.349 -1.697 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.284 9.845 -2.126 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.741 10.920 -1.146 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.916 8.681 0.606 1.00 1.07 H new ATOM 0 HD22 LEU A 55 1.308 10.223 1.253 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.661 8.684 1.868 1.00 1.07 H new ATOM 801 N ARG A 56 -4.371 9.404 1.962 1.00 0.86 N ATOM 802 CA ARG A 56 -5.643 9.999 2.335 1.00 1.10 C ATOM 803 C ARG A 56 -6.518 8.951 2.996 1.00 1.27 C ATOM 804 O ARG A 56 -7.502 8.503 2.410 1.00 1.87 O ATOM 805 CB ARG A 56 -6.379 10.560 1.118 1.00 1.24 C ATOM 806 CG ARG A 56 -5.918 11.938 0.676 1.00 1.28 C ATOM 807 CD ARG A 56 -6.869 12.513 -0.360 1.00 1.54 C ATOM 808 NE ARG A 56 -8.237 12.605 0.155 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.304 12.057 -0.432 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.189 11.418 -1.592 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.495 12.160 0.142 1.00 3.38 N ATOM 0 H ARG A 56 -4.441 8.434 1.654 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.439 10.818 3.024 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.257 9.867 0.286 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.445 10.603 1.343 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.865 12.603 1.538 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.913 11.875 0.259 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.525 13.503 -0.660 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.857 11.887 -1.252 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.385 13.123 1.021 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.278 11.342 -2.044 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.012 11.004 -2.030 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.593 12.656 1.028 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.313 11.743 -0.302 1.00 3.38 H new ATOM 825 N ILE A 57 -6.135 8.540 4.192 1.00 1.08 N ATOM 826 CA ILE A 57 -6.880 7.528 4.932 1.00 1.25 C ATOM 827 C ILE A 57 -8.225 8.087 5.393 1.00 1.56 C ATOM 828 O ILE A 57 -8.383 8.504 6.540 1.00 1.90 O ATOM 829 CB ILE A 57 -6.082 7.021 6.155 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.654 6.654 5.743 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.774 5.816 6.780 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.772 6.234 6.900 1.00 2.03 C ATOM 0 H ILE A 57 -5.309 8.891 4.676 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.049 6.687 4.259 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.039 7.820 6.895 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.693 5.843 5.015 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.199 7.509 5.243 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.199 5.472 7.640 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.776 6.099 7.103 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.843 5.014 6.045 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.777 5.990 6.529 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.701 7.051 7.618 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.203 5.359 7.387 1.00 2.03 H new