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 -160:sc= 0.421 USER MOD Set 1.2: A 30 CYS SG : rot 174:sc= 0.126 USER MOD Set 1.3: A 33 CYS SG : rot 97:sc= -0.294 USER MOD Set 1.4: A 49 CYS SG : rot 171:sc= 0.558 USER MOD Set 2.1: A 15 CYS SG : rot 18:sc= 0.946 USER MOD Set 2.2: A 18 CYS SG : rot 167:sc= 0.38 USER MOD Set 2.3: A 21 CYS SG : rot -169:sc= 0.386 USER MOD Set 2.4: A 54 CYS SG : rot 125:sc= 0.762 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 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0278) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.610 2.099 -1.940 1.00 1.51 N ATOM 224 CA CYS A 15 -9.564 2.883 -2.714 1.00 1.58 C ATOM 225 C CYS A 15 -9.268 2.806 -4.211 1.00 1.54 C ATOM 226 O CYS A 15 -10.168 2.923 -5.042 1.00 1.81 O ATOM 227 CB CYS A 15 -9.513 4.334 -2.256 1.00 1.49 C ATOM 228 SG CYS A 15 -8.882 4.522 -0.579 1.00 1.54 S ATOM 0 HA CYS A 15 -10.559 2.471 -2.547 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -8.884 4.903 -2.941 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.514 4.762 -2.312 1.00 1.49 H new ATOM 0 HG CYS A 15 -8.246 3.443 -0.231 1.00 1.54 H new ATOM 233 N GLY A 16 -7.994 2.618 -4.543 1.00 1.34 N ATOM 234 CA GLY A 16 -7.577 2.546 -5.934 1.00 1.36 C ATOM 235 C GLY A 16 -7.607 3.886 -6.652 1.00 1.23 C ATOM 236 O GLY A 16 -7.251 3.964 -7.824 1.00 1.31 O ATOM 0 H GLY A 16 -7.237 2.513 -3.868 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.566 2.142 -5.980 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -8.225 1.846 -6.462 1.00 1.36 H new ATOM 240 N GLU A 17 -8.012 4.941 -5.951 1.00 1.13 N ATOM 241 CA GLU A 17 -8.156 6.261 -6.566 1.00 1.11 C ATOM 242 C GLU A 17 -7.074 7.232 -6.100 1.00 0.93 C ATOM 243 O GLU A 17 -6.731 8.175 -6.807 1.00 0.95 O ATOM 244 CB GLU A 17 -9.534 6.838 -6.248 1.00 1.32 C ATOM 245 CG GLU A 17 -10.673 6.106 -6.935 1.00 1.55 C ATOM 246 CD GLU A 17 -10.653 6.274 -8.441 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.135 7.307 -8.940 1.00 2.12 O ATOM 248 OE2 GLU A 17 -10.142 5.371 -9.138 1.00 2.66 O ATOM 0 H GLU A 17 -8.246 4.910 -4.959 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.046 6.132 -7.643 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.691 6.807 -5.170 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.557 7.887 -6.544 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.617 5.045 -6.691 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.623 6.473 -6.545 1.00 1.55 H new ATOM 255 N CYS A 18 -6.527 6.995 -4.918 1.00 0.84 N ATOM 256 CA CYS A 18 -5.507 7.880 -4.367 1.00 0.76 C ATOM 257 C CYS A 18 -4.171 7.597 -5.033 1.00 0.59 C ATOM 258 O CYS A 18 -3.984 6.516 -5.574 1.00 0.55 O ATOM 259 CB CYS A 18 -5.388 7.661 -2.859 1.00 0.84 C ATOM 260 SG CYS A 18 -6.971 7.371 -2.049 1.00 1.26 S ATOM 0 H CYS A 18 -6.769 6.203 -4.323 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.792 8.915 -4.555 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.733 6.810 -2.674 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.913 8.533 -2.409 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.767 6.920 -0.847 1.00 1.26 H new ATOM 265 N ALA A 19 -3.260 8.564 -5.009 1.00 0.62 N ATOM 266 CA ALA A 19 -1.938 8.399 -5.614 1.00 0.59 C ATOM 267 C ALA A 19 -1.310 7.059 -5.229 1.00 0.46 C ATOM 268 O ALA A 19 -1.064 6.211 -6.087 1.00 0.49 O ATOM 269 CB ALA A 19 -1.027 9.550 -5.214 1.00 0.74 C ATOM 0 H ALA A 19 -3.412 9.475 -4.576 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.062 8.407 -6.697 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.047 9.414 -5.671 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.459 10.491 -5.554 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.922 9.571 -4.129 1.00 0.74 H new ATOM 275 N ALA A 20 -1.080 6.872 -3.935 1.00 0.37 N ATOM 276 CA ALA A 20 -0.530 5.629 -3.407 1.00 0.32 C ATOM 277 C ALA A 20 -1.480 4.448 -3.620 1.00 0.29 C ATOM 278 O ALA A 20 -1.045 3.308 -3.748 1.00 0.35 O ATOM 279 CB ALA A 20 -0.225 5.796 -1.927 1.00 0.36 C ATOM 0 H ALA A 20 -1.269 7.577 -3.222 1.00 0.37 H new ATOM 0 HA ALA A 20 0.389 5.409 -3.951 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.186 4.866 -1.533 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.500 6.599 -1.793 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.142 6.043 -1.392 1.00 0.36 H new ATOM 285 N CYS A 21 -2.776 4.722 -3.649 1.00 0.32 N ATOM 286 CA CYS A 21 -3.766 3.671 -3.850 1.00 0.42 C ATOM 287 C CYS A 21 -3.824 3.220 -5.316 1.00 0.47 C ATOM 288 O CYS A 21 -4.381 2.169 -5.629 1.00 0.59 O ATOM 289 CB CYS A 21 -5.139 4.120 -3.331 1.00 0.53 C ATOM 290 SG CYS A 21 -5.250 4.069 -1.522 1.00 0.64 S ATOM 0 H CYS A 21 -3.166 5.658 -3.537 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.460 2.800 -3.270 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.340 5.135 -3.675 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.912 3.480 -3.757 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.489 4.224 -1.159 1.00 0.64 H new ATOM 295 N GLN A 22 -3.251 4.021 -6.210 1.00 0.49 N ATOM 296 CA GLN A 22 -3.108 3.631 -7.610 1.00 0.62 C ATOM 297 C GLN A 22 -1.780 2.915 -7.813 1.00 0.56 C ATOM 298 O GLN A 22 -1.566 2.229 -8.811 1.00 0.63 O ATOM 299 CB GLN A 22 -3.205 4.849 -8.529 1.00 0.78 C ATOM 300 CG GLN A 22 -4.560 5.534 -8.479 1.00 0.91 C ATOM 301 CD GLN A 22 -4.657 6.714 -9.422 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.057 6.570 -10.576 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.300 7.890 -8.935 1.00 1.87 N ATOM 0 H GLN A 22 -2.878 4.945 -5.990 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.921 2.952 -7.867 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.433 5.567 -8.252 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.000 4.539 -9.554 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.337 4.811 -8.728 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.754 5.872 -7.461 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -3.974 7.965 -7.972 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.351 8.722 -9.523 1.00 1.87 H new ATOM 312 N VAL A 23 -0.891 3.090 -6.851 1.00 0.48 N ATOM 313 CA VAL A 23 0.371 2.373 -6.823 1.00 0.48 C ATOM 314 C VAL A 23 0.123 0.951 -6.338 1.00 0.49 C ATOM 315 O VAL A 23 -0.636 0.744 -5.393 1.00 0.85 O ATOM 316 CB VAL A 23 1.380 3.077 -5.894 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.706 2.342 -5.859 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.584 4.518 -6.328 1.00 0.55 C ATOM 0 H VAL A 23 -1.023 3.732 -6.069 1.00 0.48 H new ATOM 0 HA VAL A 23 0.792 2.354 -7.828 1.00 0.48 H new ATOM 0 HB VAL A 23 0.967 3.068 -4.885 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.394 2.865 -5.195 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.550 1.327 -5.494 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.128 2.305 -6.863 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.299 5.001 -5.662 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.967 4.540 -7.348 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.633 5.049 -6.286 1.00 0.55 H new ATOM 328 N THR A 24 0.733 -0.026 -6.987 1.00 0.51 N ATOM 329 CA THR A 24 0.491 -1.416 -6.635 1.00 0.58 C ATOM 330 C THR A 24 1.798 -2.206 -6.499 1.00 0.54 C ATOM 331 O THR A 24 1.822 -3.288 -5.912 1.00 0.65 O ATOM 332 CB THR A 24 -0.447 -2.087 -7.669 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.700 -3.450 -7.317 1.00 1.46 O ATOM 334 CG2 THR A 24 0.138 -2.019 -9.073 1.00 1.29 C ATOM 0 H THR A 24 1.393 0.114 -7.752 1.00 0.51 H new ATOM 0 HA THR A 24 0.001 -1.425 -5.661 1.00 0.58 H new ATOM 0 HB THR A 24 -1.388 -1.537 -7.659 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.295 -3.854 -7.982 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.544 -2.498 -9.775 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.279 -0.976 -9.358 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.099 -2.533 -9.092 1.00 1.29 H new ATOM 342 N GLU A 25 2.890 -1.653 -7.009 1.00 0.52 N ATOM 343 CA GLU A 25 4.178 -2.338 -6.964 1.00 0.58 C ATOM 344 C GLU A 25 5.265 -1.402 -6.466 1.00 0.53 C ATOM 345 O GLU A 25 5.006 -0.233 -6.176 1.00 0.61 O ATOM 346 CB GLU A 25 4.554 -2.880 -8.345 1.00 0.75 C ATOM 347 CG GLU A 25 3.642 -3.992 -8.835 1.00 0.99 C ATOM 348 CD GLU A 25 4.012 -4.483 -10.215 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.610 -3.844 -11.209 1.00 1.88 O ATOM 350 OE2 GLU A 25 4.719 -5.506 -10.316 1.00 1.72 O ATOM 0 H GLU A 25 2.912 -0.737 -7.457 1.00 0.52 H new ATOM 0 HA GLU A 25 4.088 -3.175 -6.272 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.533 -2.062 -9.065 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.579 -3.250 -8.313 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.683 -4.826 -8.134 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.612 -3.634 -8.845 1.00 0.99 H new ATOM 357 N ASP A 26 6.474 -1.930 -6.352 1.00 0.52 N ATOM 358 CA ASP A 26 7.621 -1.129 -5.956 1.00 0.58 C ATOM 359 C ASP A 26 7.940 -0.097 -7.037 1.00 0.47 C ATOM 360 O ASP A 26 8.375 -0.426 -8.141 1.00 0.51 O ATOM 361 CB ASP A 26 8.837 -2.016 -5.644 1.00 0.76 C ATOM 362 CG ASP A 26 9.273 -2.880 -6.811 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.631 -3.922 -7.060 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.259 -2.520 -7.490 1.00 1.08 O ATOM 0 H ASP A 26 6.686 -2.912 -6.529 1.00 0.52 H new ATOM 0 HA ASP A 26 7.372 -0.595 -5.039 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.670 -1.382 -5.341 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.600 -2.658 -4.796 1.00 0.76 H new ATOM 369 N CYS A 27 7.668 1.158 -6.710 1.00 0.45 N ATOM 370 CA CYS A 27 7.824 2.268 -7.619 1.00 0.51 C ATOM 371 C CYS A 27 9.283 2.469 -8.043 1.00 0.52 C ATOM 372 O CYS A 27 9.561 3.011 -9.111 1.00 0.64 O ATOM 373 CB CYS A 27 7.298 3.505 -6.912 1.00 0.60 C ATOM 374 SG CYS A 27 6.236 3.107 -5.506 1.00 0.99 S ATOM 0 H CYS A 27 7.327 1.431 -5.788 1.00 0.45 H new ATOM 0 HA CYS A 27 7.267 2.071 -8.535 1.00 0.51 H new ATOM 0 HB2 CYS A 27 8.139 4.107 -6.568 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.740 4.115 -7.623 1.00 0.60 H new ATOM 0 HG CYS A 27 5.499 4.137 -5.214 1.00 0.99 H new ATOM 379 N GLY A 28 10.207 2.037 -7.188 1.00 0.47 N ATOM 380 CA GLY A 28 11.620 2.131 -7.508 1.00 0.61 C ATOM 381 C GLY A 28 12.218 3.497 -7.243 1.00 0.70 C ATOM 382 O GLY A 28 13.351 3.759 -7.632 1.00 0.88 O ATOM 0 H GLY A 28 10.001 1.623 -6.279 1.00 0.47 H new ATOM 0 HA2 GLY A 28 12.165 1.387 -6.926 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.762 1.880 -8.559 1.00 0.61 H new ATOM 386 N ALA A 29 11.474 4.373 -6.577 1.00 0.65 N ATOM 387 CA ALA A 29 11.963 5.721 -6.302 1.00 0.81 C ATOM 388 C ALA A 29 11.615 6.173 -4.887 1.00 0.73 C ATOM 389 O ALA A 29 11.335 7.351 -4.655 1.00 0.96 O ATOM 390 CB ALA A 29 11.404 6.696 -7.328 1.00 1.05 C ATOM 0 H ALA A 29 10.539 4.178 -6.220 1.00 0.65 H new ATOM 0 HA ALA A 29 13.050 5.705 -6.378 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.774 7.699 -7.116 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.722 6.396 -8.326 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.315 6.692 -7.278 1.00 1.05 H new ATOM 396 N CYS A 30 11.624 5.240 -3.943 1.00 0.53 N ATOM 397 CA CYS A 30 11.296 5.550 -2.564 1.00 0.54 C ATOM 398 C CYS A 30 12.326 4.941 -1.628 1.00 0.47 C ATOM 399 O CYS A 30 12.926 3.926 -1.971 1.00 0.45 O ATOM 400 CB CYS A 30 9.939 4.967 -2.243 1.00 0.67 C ATOM 401 SG CYS A 30 8.793 5.012 -3.627 1.00 0.78 S ATOM 0 H CYS A 30 11.856 4.261 -4.112 1.00 0.53 H new ATOM 0 HA CYS A 30 11.289 6.632 -2.432 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.064 3.934 -1.919 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.506 5.514 -1.405 1.00 0.67 H new ATOM 0 HG CYS A 30 7.705 4.375 -3.310 1.00 0.78 H new ATOM 406 N SER A 31 12.521 5.539 -0.461 1.00 0.63 N ATOM 407 CA SER A 31 13.490 5.032 0.506 1.00 0.74 C ATOM 408 C SER A 31 13.315 3.525 0.722 1.00 0.66 C ATOM 409 O SER A 31 14.274 2.757 0.624 1.00 0.74 O ATOM 410 CB SER A 31 13.359 5.781 1.837 1.00 1.00 C ATOM 411 OG SER A 31 14.425 5.460 2.719 1.00 1.64 O ATOM 0 H SER A 31 12.022 6.376 -0.159 1.00 0.63 H new ATOM 0 HA SER A 31 14.489 5.203 0.105 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.348 6.855 1.652 1.00 1.00 H new ATOM 0 HB3 SER A 31 12.408 5.529 2.306 1.00 1.00 H new ATOM 0 HG SER A 31 14.315 5.954 3.558 1.00 1.64 H new ATOM 417 N THR A 32 12.079 3.105 0.967 1.00 0.59 N ATOM 418 CA THR A 32 11.789 1.704 1.237 1.00 0.62 C ATOM 419 C THR A 32 11.817 0.873 -0.048 1.00 0.56 C ATOM 420 O THR A 32 12.230 -0.284 -0.044 1.00 0.69 O ATOM 421 CB THR A 32 10.413 1.550 1.908 1.00 0.69 C ATOM 422 OG1 THR A 32 10.235 2.576 2.895 1.00 1.07 O ATOM 423 CG2 THR A 32 10.287 0.186 2.562 1.00 0.90 C ATOM 0 H THR A 32 11.262 3.716 0.984 1.00 0.59 H new ATOM 0 HA THR A 32 12.564 1.339 1.911 1.00 0.62 H new ATOM 0 HB THR A 32 9.643 1.644 1.143 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.357 2.474 3.318 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.307 0.096 3.031 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.400 -0.592 1.807 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.063 0.072 3.319 1.00 0.90 H new ATOM 431 N CYS A 33 11.380 1.471 -1.152 1.00 0.43 N ATOM 432 CA CYS A 33 11.390 0.789 -2.442 1.00 0.53 C ATOM 433 C CYS A 33 12.826 0.487 -2.889 1.00 0.58 C ATOM 434 O CYS A 33 13.087 -0.529 -3.534 1.00 0.70 O ATOM 435 CB CYS A 33 10.644 1.621 -3.499 1.00 0.63 C ATOM 436 SG CYS A 33 8.884 1.215 -3.649 1.00 0.62 S ATOM 0 H CYS A 33 11.016 2.423 -1.180 1.00 0.43 H new ATOM 0 HA CYS A 33 10.869 -0.162 -2.331 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.743 2.678 -3.251 1.00 0.63 H new ATOM 0 HB3 CYS A 33 11.124 1.475 -4.467 1.00 0.63 H new ATOM 0 HG CYS A 33 8.183 2.058 -2.951 1.00 0.62 H new ATOM 441 N LEU A 34 13.757 1.355 -2.508 1.00 0.55 N ATOM 442 CA LEU A 34 15.163 1.200 -2.880 1.00 0.69 C ATOM 443 C LEU A 34 15.868 0.153 -2.021 1.00 0.81 C ATOM 444 O LEU A 34 17.060 -0.099 -2.192 1.00 0.97 O ATOM 445 CB LEU A 34 15.898 2.540 -2.779 1.00 0.69 C ATOM 446 CG LEU A 34 15.900 3.390 -4.055 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.494 3.578 -4.596 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.540 4.741 -3.791 1.00 1.14 C ATOM 0 H LEU A 34 13.564 2.179 -1.938 1.00 0.55 H new ATOM 0 HA LEU A 34 15.186 0.855 -3.914 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.446 3.123 -1.976 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.931 2.347 -2.490 1.00 0.69 H new ATOM 0 HG LEU A 34 16.485 2.859 -4.806 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.530 4.185 -5.501 1.00 1.09 H new ATOM 0 HD12 LEU A 34 14.061 2.605 -4.829 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.880 4.079 -3.847 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.533 5.332 -4.707 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.979 5.265 -3.017 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.568 4.598 -3.459 1.00 1.14 H new ATOM 460 N LEU A 35 15.135 -0.456 -1.100 1.00 0.82 N ATOM 461 CA LEU A 35 15.700 -1.500 -0.256 1.00 1.01 C ATOM 462 C LEU A 35 15.793 -2.806 -1.028 1.00 1.17 C ATOM 463 O LEU A 35 16.642 -3.645 -0.721 1.00 1.41 O ATOM 464 CB LEU A 35 14.851 -1.698 1.002 1.00 1.08 C ATOM 465 CG LEU A 35 14.777 -0.491 1.940 1.00 1.08 C ATOM 466 CD1 LEU A 35 13.887 -0.802 3.134 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.168 -0.091 2.406 1.00 1.20 C ATOM 0 H LEU A 35 14.153 -0.247 -0.918 1.00 0.82 H new ATOM 0 HA LEU A 35 16.701 -1.191 0.045 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.838 -1.964 0.698 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.249 -2.546 1.559 1.00 1.08 H new ATOM 0 HG LEU A 35 14.344 0.346 1.392 1.00 1.08 H new ATOM 0 HD11 LEU A 35 13.844 0.066 3.792 1.00 1.26 H new ATOM 0 HD12 LEU A 35 12.883 -1.043 2.786 1.00 1.26 H new ATOM 0 HD13 LEU A 35 14.296 -1.652 3.681 1.00 1.26 H new ATOM 0 HD21 LEU A 35 16.095 0.769 3.072 1.00 1.20 H new ATOM 0 HD22 LEU A 35 16.627 -0.924 2.938 1.00 1.20 H new ATOM 0 HD23 LEU A 35 16.780 0.170 1.543 1.00 1.20 H new ATOM 653 N LYS A 48 7.670 -0.728 4.573 1.00 0.93 N ATOM 654 CA LYS A 48 6.688 -0.704 3.500 1.00 0.80 C ATOM 655 C LYS A 48 6.695 0.668 2.847 1.00 0.65 C ATOM 656 O LYS A 48 6.743 1.690 3.536 1.00 0.71 O ATOM 657 CB LYS A 48 5.285 -1.034 4.025 1.00 1.03 C ATOM 658 CG LYS A 48 5.122 -2.471 4.505 1.00 1.44 C ATOM 659 CD LYS A 48 5.441 -3.472 3.401 1.00 1.97 C ATOM 660 CE LYS A 48 5.256 -4.907 3.870 1.00 2.35 C ATOM 661 NZ LYS A 48 3.824 -5.246 4.077 1.00 2.76 N ATOM 0 HA LYS A 48 6.954 -1.463 2.765 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.048 -0.359 4.847 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.559 -0.842 3.235 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.779 -2.647 5.357 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.100 -2.625 4.852 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.796 -3.284 2.542 1.00 1.97 H new ATOM 0 HD3 LYS A 48 6.468 -3.329 3.066 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.687 -5.587 3.135 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.802 -5.057 4.801 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.734 -6.262 4.281 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.450 -4.698 4.878 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 3.285 -5.016 3.218 1.00 2.76 H new ATOM 675 N CYS A 49 6.701 0.675 1.517 1.00 0.54 N ATOM 676 CA CYS A 49 6.731 1.907 0.743 1.00 0.48 C ATOM 677 C CYS A 49 5.621 2.862 1.167 1.00 0.49 C ATOM 678 O CYS A 49 4.466 2.465 1.337 1.00 0.51 O ATOM 679 CB CYS A 49 6.619 1.602 -0.753 1.00 0.45 C ATOM 680 SG CYS A 49 6.213 3.045 -1.764 1.00 0.57 S ATOM 0 H CYS A 49 6.685 -0.172 0.949 1.00 0.54 H new ATOM 0 HA CYS A 49 7.686 2.394 0.937 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.563 1.181 -1.100 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.855 0.839 -0.902 1.00 0.45 H new ATOM 0 HG CYS A 49 6.318 2.737 -3.023 1.00 0.57 H new ATOM 685 N GLU A 50 5.993 4.128 1.313 1.00 0.56 N ATOM 686 CA GLU A 50 5.062 5.179 1.697 1.00 0.66 C ATOM 687 C GLU A 50 3.982 5.384 0.644 1.00 0.61 C ATOM 688 O GLU A 50 2.954 6.000 0.907 1.00 0.71 O ATOM 689 CB GLU A 50 5.822 6.485 1.920 1.00 0.83 C ATOM 690 CG GLU A 50 6.683 6.472 3.167 1.00 0.95 C ATOM 691 CD GLU A 50 5.860 6.283 4.424 1.00 1.45 C ATOM 692 OE1 GLU A 50 5.364 7.289 4.974 1.00 1.80 O ATOM 693 OE2 GLU A 50 5.698 5.129 4.868 1.00 1.91 O ATOM 0 H GLU A 50 6.949 4.454 1.168 1.00 0.56 H new ATOM 0 HA GLU A 50 4.573 4.873 2.622 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.453 6.683 1.053 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.108 7.306 1.988 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.418 5.671 3.091 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.237 7.408 3.234 1.00 0.95 H new ATOM 700 N ARG A 51 4.231 4.890 -0.558 1.00 0.56 N ATOM 701 CA ARG A 51 3.267 4.992 -1.644 1.00 0.61 C ATOM 702 C ARG A 51 2.502 3.680 -1.810 1.00 0.53 C ATOM 703 O ARG A 51 1.877 3.437 -2.836 1.00 0.65 O ATOM 704 CB ARG A 51 3.964 5.376 -2.950 1.00 0.74 C ATOM 705 CG ARG A 51 4.744 6.685 -2.876 1.00 0.90 C ATOM 706 CD ARG A 51 3.850 7.879 -2.551 1.00 1.18 C ATOM 707 NE ARG A 51 3.482 7.938 -1.133 1.00 1.63 N ATOM 708 CZ ARG A 51 2.994 9.021 -0.526 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.750 10.125 -1.220 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.735 8.989 0.778 1.00 3.10 N ATOM 0 H ARG A 51 5.097 4.412 -0.808 1.00 0.56 H new ATOM 0 HA ARG A 51 2.553 5.776 -1.393 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.646 4.575 -3.235 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.216 5.455 -3.739 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.521 6.599 -2.116 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.246 6.859 -3.827 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.364 8.799 -2.828 1.00 1.18 H new ATOM 0 HD3 ARG A 51 2.945 7.826 -3.156 1.00 1.18 H new ATOM 0 HE ARG A 51 3.608 7.095 -0.573 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.936 10.149 -2.223 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.377 10.950 -0.751 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.910 8.138 1.312 1.00 3.10 H new ATOM 0 HH22 ARG A 51 2.362 9.816 1.244 1.00 3.10 H new ATOM 724 N ARG A 52 2.569 2.835 -0.795 1.00 0.44 N ATOM 725 CA ARG A 52 1.803 1.596 -0.772 1.00 0.47 C ATOM 726 C ARG A 52 0.818 1.629 0.386 1.00 0.47 C ATOM 727 O ARG A 52 0.389 0.595 0.897 1.00 0.63 O ATOM 728 CB ARG A 52 2.739 0.388 -0.658 1.00 0.55 C ATOM 729 CG ARG A 52 3.444 0.039 -1.961 1.00 0.65 C ATOM 730 CD ARG A 52 2.608 -0.899 -2.825 1.00 0.85 C ATOM 731 NE ARG A 52 1.245 -0.403 -3.043 1.00 0.91 N ATOM 732 CZ ARG A 52 0.145 -1.101 -2.754 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.246 -2.319 -2.232 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.054 -0.587 -2.989 1.00 1.74 N ATOM 0 H ARG A 52 3.150 2.984 0.030 1.00 0.44 H new ATOM 0 HA ARG A 52 1.247 1.501 -1.705 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.488 0.590 0.108 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.165 -0.476 -0.322 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.655 0.953 -2.516 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.404 -0.429 -1.741 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.100 -1.034 -3.788 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.562 -1.879 -2.351 1.00 0.85 H new ATOM 0 HE ARG A 52 1.131 0.530 -3.439 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.166 -2.722 -2.052 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.596 -2.851 -2.012 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.139 0.346 -3.392 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.892 -1.124 -2.766 1.00 1.74 H new ATOM 748 N ARG A 53 0.461 2.841 0.781 1.00 0.47 N ATOM 749 CA ARG A 53 -0.420 3.069 1.905 1.00 0.53 C ATOM 750 C ARG A 53 -1.231 4.341 1.661 1.00 0.44 C ATOM 751 O ARG A 53 -0.691 5.362 1.235 1.00 0.45 O ATOM 752 CB ARG A 53 0.430 3.172 3.175 1.00 0.68 C ATOM 753 CG ARG A 53 1.287 4.428 3.259 1.00 1.16 C ATOM 754 CD ARG A 53 2.400 4.294 4.293 1.00 1.17 C ATOM 755 NE ARG A 53 1.892 3.995 5.632 1.00 1.68 N ATOM 756 CZ ARG A 53 2.670 3.839 6.708 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.983 4.037 6.633 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.131 3.505 7.873 1.00 2.90 N ATOM 0 H ARG A 53 0.779 3.696 0.325 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.123 2.245 2.025 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.229 3.138 4.042 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.080 2.299 3.234 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.723 4.635 2.282 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.657 5.280 3.513 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.085 3.504 3.984 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.974 5.220 4.325 1.00 1.17 H new ATOM 0 HE ARG A 53 0.884 3.900 5.752 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.408 4.311 5.747 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.565 3.915 7.461 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.123 3.367 7.948 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.724 3.386 8.694 1.00 2.90 H new ATOM 772 N CYS A 54 -2.543 4.240 1.865 1.00 0.46 N ATOM 773 CA CYS A 54 -3.461 5.345 1.608 1.00 0.46 C ATOM 774 C CYS A 54 -3.035 6.614 2.334 1.00 0.52 C ATOM 775 O CYS A 54 -2.502 6.566 3.444 1.00 0.69 O ATOM 776 CB CYS A 54 -4.875 4.966 2.010 1.00 0.59 C ATOM 777 SG CYS A 54 -6.141 6.132 1.448 1.00 0.64 S ATOM 0 H CYS A 54 -2.997 3.394 2.211 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.435 5.547 0.537 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -5.103 3.978 1.609 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.924 4.889 3.096 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.041 5.496 0.759 1.00 0.64 H new ATOM 782 N LEU A 55 -3.291 7.749 1.694 1.00 0.51 N ATOM 783 CA LEU A 55 -2.923 9.046 2.237 1.00 0.64 C ATOM 784 C LEU A 55 -3.956 9.495 3.266 1.00 0.78 C ATOM 785 O LEU A 55 -3.808 10.540 3.900 1.00 0.97 O ATOM 786 CB LEU A 55 -2.808 10.097 1.116 1.00 0.72 C ATOM 787 CG LEU A 55 -1.780 9.806 0.008 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.468 9.327 0.599 1.00 1.28 C ATOM 789 CD2 LEU A 55 -2.317 8.799 -0.997 1.00 1.07 C ATOM 0 H LEU A 55 -3.758 7.794 0.788 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.951 8.951 2.721 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.788 10.210 0.652 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.558 11.056 1.571 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.595 10.740 -0.523 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.242 9.128 -0.204 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.064 10.095 1.258 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.637 8.413 1.168 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -1.566 8.616 -1.766 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -2.549 7.864 -0.487 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -3.221 9.194 -1.460 1.00 1.07 H new ATOM 801 N ARG A 56 -5.017 8.710 3.406 1.00 0.86 N ATOM 802 CA ARG A 56 -6.065 9.000 4.367 1.00 1.10 C ATOM 803 C ARG A 56 -6.290 7.808 5.288 1.00 1.27 C ATOM 804 O ARG A 56 -6.351 7.955 6.509 1.00 1.87 O ATOM 805 CB ARG A 56 -7.364 9.347 3.640 1.00 1.24 C ATOM 806 CG ARG A 56 -7.241 10.551 2.722 1.00 1.28 C ATOM 807 CD ARG A 56 -8.535 10.813 1.973 1.00 1.54 C ATOM 808 NE ARG A 56 -8.367 11.837 0.947 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.358 12.313 0.197 1.00 2.58 C ATOM 810 NH1 ARG A 56 -10.604 11.908 0.405 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.103 13.210 -0.750 1.00 3.38 N ATOM 0 H ARG A 56 -5.172 7.862 2.860 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.754 9.854 4.969 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.685 8.485 3.055 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.143 9.540 4.377 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.974 11.431 3.308 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.434 10.385 2.009 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -8.882 9.889 1.511 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -9.306 11.126 2.677 1.00 1.54 H new ATOM 0 HE ARG A 56 -7.431 12.212 0.795 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -10.804 11.231 1.141 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -11.362 12.274 -0.171 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -8.148 13.534 -0.902 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -9.863 13.575 -1.325 1.00 3.38 H new ATOM 825 N ILE A 57 -6.407 6.628 4.697 1.00 1.08 N ATOM 826 CA ILE A 57 -6.653 5.413 5.462 1.00 1.25 C ATOM 827 C ILE A 57 -5.348 4.820 5.972 1.00 1.56 C ATOM 828 O ILE A 57 -4.473 4.452 5.181 1.00 1.90 O ATOM 829 CB ILE A 57 -7.371 4.344 4.613 1.00 1.42 C ATOM 830 CG1 ILE A 57 -8.513 4.974 3.817 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.891 3.225 5.501 1.00 1.61 C ATOM 832 CD1 ILE A 57 -9.326 3.978 3.017 1.00 2.03 C ATOM 0 H ILE A 57 -6.336 6.485 3.690 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.289 5.695 6.301 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.655 3.920 3.909 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -9.175 5.500 4.505 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -8.101 5.721 3.138 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -8.395 2.478 4.888 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.057 2.760 6.026 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.594 3.633 6.227 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -10.117 4.502 2.480 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -8.678 3.469 2.303 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -9.769 3.245 3.691 1.00 2.03 H new