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 -38:sc=-0.000497 USER MOD Set 1.2: A 30 CYS SG : rot 42:sc= 2.1 USER MOD Set 1.3: A 33 CYS SG : rot -110:sc= 1.7 USER MOD Set 1.4: A 49 CYS SG : rot 32:sc= 1.79 USER MOD Set 2.1: A 31 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 THR OG1 : rot 180:sc= 0.03 USER MOD Set 3.1: A 15 CYS SG : rot -29:sc= 1.62 USER MOD Set 3.2: A 18 CYS SG : rot -124:sc= 1.56 USER MOD Set 3.3: A 21 CYS SG : rot 89:sc= 1.59 USER MOD Set 3.4: A 54 CYS SG : rot 139:sc= 1.35 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.599 4.107 0.248 1.00 1.51 N ATOM 224 CA CYS A 15 -9.706 4.903 -0.270 1.00 1.58 C ATOM 225 C CYS A 15 -10.057 4.517 -1.711 1.00 1.54 C ATOM 226 O CYS A 15 -11.214 4.600 -2.120 1.00 1.81 O ATOM 227 CB CYS A 15 -9.341 6.385 -0.215 1.00 1.49 C ATOM 228 SG CYS A 15 -8.046 6.867 -1.388 1.00 1.54 S ATOM 0 HA CYS A 15 -10.579 4.707 0.353 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.235 6.977 -0.412 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -9.013 6.631 0.795 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.260 5.855 -1.607 1.00 1.54 H new ATOM 233 N GLY A 16 -9.052 4.096 -2.472 1.00 1.34 N ATOM 234 CA GLY A 16 -9.259 3.767 -3.870 1.00 1.36 C ATOM 235 C GLY A 16 -8.963 4.925 -4.809 1.00 1.23 C ATOM 236 O GLY A 16 -8.669 4.712 -5.985 1.00 1.31 O ATOM 0 H GLY A 16 -8.094 3.976 -2.143 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.624 2.922 -4.135 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.291 3.447 -4.012 1.00 1.36 H new ATOM 240 N GLU A 17 -8.990 6.151 -4.292 1.00 1.13 N ATOM 241 CA GLU A 17 -8.907 7.332 -5.148 1.00 1.11 C ATOM 242 C GLU A 17 -7.525 7.988 -5.115 1.00 0.93 C ATOM 243 O GLU A 17 -7.125 8.632 -6.082 1.00 0.95 O ATOM 244 CB GLU A 17 -9.961 8.360 -4.736 1.00 1.32 C ATOM 245 CG GLU A 17 -11.367 7.792 -4.646 1.00 1.55 C ATOM 246 CD GLU A 17 -12.408 8.861 -4.388 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.251 9.633 -3.420 1.00 2.66 O ATOM 248 OE2 GLU A 17 -13.391 8.936 -5.158 1.00 2.12 O ATOM 0 H GLU A 17 -9.068 6.352 -3.295 1.00 1.13 H new ATOM 0 HA GLU A 17 -9.089 6.992 -6.167 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.686 8.781 -3.769 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.955 9.180 -5.454 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.606 7.273 -5.574 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.406 7.051 -3.847 1.00 1.55 H new ATOM 255 N CYS A 18 -6.791 7.829 -4.019 1.00 0.84 N ATOM 256 CA CYS A 18 -5.496 8.495 -3.895 1.00 0.76 C ATOM 257 C CYS A 18 -4.432 7.749 -4.689 1.00 0.59 C ATOM 258 O CYS A 18 -4.589 6.558 -4.971 1.00 0.55 O ATOM 259 CB CYS A 18 -5.058 8.619 -2.429 1.00 0.84 C ATOM 260 SG CYS A 18 -4.359 7.111 -1.713 1.00 1.26 S ATOM 0 H CYS A 18 -7.061 7.258 -3.218 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.610 9.500 -4.300 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.319 9.417 -2.352 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.918 8.922 -1.832 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.026 6.788 -0.645 1.00 1.26 H new ATOM 265 N ALA A 19 -3.365 8.464 -5.039 1.00 0.62 N ATOM 266 CA ALA A 19 -2.273 7.928 -5.848 1.00 0.59 C ATOM 267 C ALA A 19 -1.853 6.531 -5.406 1.00 0.46 C ATOM 268 O ALA A 19 -1.892 5.592 -6.198 1.00 0.49 O ATOM 269 CB ALA A 19 -1.082 8.870 -5.797 1.00 0.74 C ATOM 0 H ALA A 19 -3.233 9.438 -4.767 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.637 7.846 -6.872 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.271 8.465 -6.402 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.373 9.846 -6.187 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.746 8.977 -4.765 1.00 0.74 H new ATOM 275 N ALA A 20 -1.480 6.400 -4.134 1.00 0.37 N ATOM 276 CA ALA A 20 -0.981 5.134 -3.595 1.00 0.32 C ATOM 277 C ALA A 20 -1.975 3.988 -3.783 1.00 0.29 C ATOM 278 O ALA A 20 -1.576 2.836 -3.932 1.00 0.35 O ATOM 279 CB ALA A 20 -0.632 5.291 -2.127 1.00 0.36 C ATOM 0 H ALA A 20 -1.514 7.159 -3.453 1.00 0.37 H new ATOM 0 HA ALA A 20 -0.083 4.876 -4.157 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.262 4.343 -1.738 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.138 6.054 -2.016 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.521 5.589 -1.572 1.00 0.36 H new ATOM 285 N CYS A 21 -3.266 4.304 -3.780 1.00 0.32 N ATOM 286 CA CYS A 21 -4.298 3.290 -3.976 1.00 0.42 C ATOM 287 C CYS A 21 -4.339 2.813 -5.425 1.00 0.47 C ATOM 288 O CYS A 21 -4.679 1.666 -5.702 1.00 0.59 O ATOM 289 CB CYS A 21 -5.669 3.826 -3.562 1.00 0.53 C ATOM 290 SG CYS A 21 -5.989 3.737 -1.786 1.00 0.64 S ATOM 0 H CYS A 21 -3.622 5.250 -3.645 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.046 2.439 -3.343 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.754 4.864 -3.884 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.441 3.264 -4.088 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.570 4.827 -1.214 1.00 0.64 H new ATOM 295 N GLN A 22 -3.986 3.700 -6.343 1.00 0.49 N ATOM 296 CA GLN A 22 -4.002 3.378 -7.763 1.00 0.62 C ATOM 297 C GLN A 22 -2.661 2.776 -8.184 1.00 0.56 C ATOM 298 O GLN A 22 -2.507 2.284 -9.304 1.00 0.63 O ATOM 299 CB GLN A 22 -4.327 4.633 -8.575 1.00 0.78 C ATOM 300 CG GLN A 22 -5.645 5.276 -8.167 1.00 0.91 C ATOM 301 CD GLN A 22 -5.967 6.533 -8.948 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.072 7.252 -9.396 1.00 2.02 O ATOM 303 NE2 GLN A 22 -7.249 6.810 -9.109 1.00 1.87 N ATOM 0 H GLN A 22 -3.684 4.651 -6.130 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.776 2.636 -7.957 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.522 5.357 -8.453 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.366 4.375 -9.633 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.451 4.555 -8.305 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.610 5.516 -7.104 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -7.958 6.187 -8.722 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.530 7.646 -9.621 1.00 1.87 H new ATOM 312 N VAL A 23 -1.700 2.823 -7.269 1.00 0.48 N ATOM 313 CA VAL A 23 -0.396 2.199 -7.463 1.00 0.48 C ATOM 314 C VAL A 23 -0.521 0.686 -7.278 1.00 0.49 C ATOM 315 O VAL A 23 -1.356 0.223 -6.503 1.00 0.85 O ATOM 316 CB VAL A 23 0.635 2.774 -6.457 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.976 2.075 -6.569 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.815 4.268 -6.663 1.00 0.55 C ATOM 0 H VAL A 23 -1.803 3.295 -6.371 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.048 2.413 -8.474 1.00 0.48 H new ATOM 0 HB VAL A 23 0.241 2.597 -5.456 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.672 2.505 -5.849 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.851 1.012 -6.362 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.371 2.204 -7.577 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.543 4.649 -5.946 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.171 4.455 -7.676 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.139 4.773 -6.515 1.00 0.55 H new ATOM 328 N THR A 24 0.282 -0.081 -8.007 1.00 0.51 N ATOM 329 CA THR A 24 0.231 -1.534 -7.917 1.00 0.58 C ATOM 330 C THR A 24 1.474 -2.110 -7.236 1.00 0.54 C ATOM 331 O THR A 24 1.374 -3.019 -6.413 1.00 0.65 O ATOM 332 CB THR A 24 0.068 -2.170 -9.312 1.00 0.73 C ATOM 333 OG1 THR A 24 0.973 -1.557 -10.243 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.361 -2.021 -9.811 1.00 1.29 C ATOM 0 H THR A 24 0.974 0.279 -8.665 1.00 0.51 H new ATOM 0 HA THR A 24 -0.638 -1.778 -7.306 1.00 0.58 H new ATOM 0 HB THR A 24 0.299 -3.232 -9.231 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.863 -1.969 -11.125 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.452 -2.477 -10.797 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.042 -2.516 -9.118 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.615 -0.963 -9.876 1.00 1.29 H new ATOM 342 N GLU A 25 2.642 -1.577 -7.575 1.00 0.52 N ATOM 343 CA GLU A 25 3.901 -2.091 -7.045 1.00 0.58 C ATOM 344 C GLU A 25 4.628 -1.026 -6.241 1.00 0.53 C ATOM 345 O GLU A 25 4.119 0.075 -6.051 1.00 0.61 O ATOM 346 CB GLU A 25 4.805 -2.562 -8.184 1.00 0.75 C ATOM 347 CG GLU A 25 4.155 -3.578 -9.104 1.00 0.99 C ATOM 348 CD GLU A 25 5.102 -4.070 -10.174 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.329 -3.333 -11.156 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.628 -5.193 -10.038 1.00 1.72 O ATOM 0 H GLU A 25 2.744 -0.789 -8.215 1.00 0.52 H new ATOM 0 HA GLU A 25 3.667 -2.931 -6.391 1.00 0.58 H new ATOM 0 HB2 GLU A 25 5.112 -1.697 -8.773 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.710 -2.997 -7.760 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.803 -4.425 -8.515 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.279 -3.131 -9.574 1.00 0.99 H new ATOM 357 N ASP A 26 5.814 -1.358 -5.762 1.00 0.52 N ATOM 358 CA ASP A 26 6.657 -0.373 -5.101 1.00 0.58 C ATOM 359 C ASP A 26 7.085 0.683 -6.118 1.00 0.47 C ATOM 360 O ASP A 26 7.373 0.373 -7.275 1.00 0.51 O ATOM 361 CB ASP A 26 7.882 -1.032 -4.452 1.00 0.76 C ATOM 362 CG ASP A 26 9.044 -1.224 -5.408 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.074 -2.263 -6.099 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.921 -0.335 -5.477 1.00 1.08 O ATOM 0 H ASP A 26 6.214 -2.295 -5.817 1.00 0.52 H new ATOM 0 HA ASP A 26 6.086 0.102 -4.303 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.211 -0.421 -3.611 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.591 -2.001 -4.047 1.00 0.76 H new ATOM 369 N CYS A 27 7.059 1.938 -5.695 1.00 0.45 N ATOM 370 CA CYS A 27 7.306 3.062 -6.588 1.00 0.51 C ATOM 371 C CYS A 27 8.731 3.079 -7.151 1.00 0.52 C ATOM 372 O CYS A 27 8.989 3.702 -8.179 1.00 0.64 O ATOM 373 CB CYS A 27 7.031 4.379 -5.872 1.00 0.60 C ATOM 374 SG CYS A 27 8.399 4.961 -4.851 1.00 0.99 S ATOM 0 H CYS A 27 6.867 2.206 -4.730 1.00 0.45 H new ATOM 0 HA CYS A 27 6.624 2.940 -7.429 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.796 5.142 -6.614 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.148 4.262 -5.244 1.00 0.60 H new ATOM 0 HG CYS A 27 8.971 3.947 -4.273 1.00 0.99 H new ATOM 379 N GLY A 28 9.650 2.400 -6.467 1.00 0.47 N ATOM 380 CA GLY A 28 11.043 2.416 -6.871 1.00 0.61 C ATOM 381 C GLY A 28 11.734 3.744 -6.600 1.00 0.70 C ATOM 382 O GLY A 28 12.780 4.028 -7.186 1.00 0.88 O ATOM 0 H GLY A 28 9.452 1.839 -5.639 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.576 1.624 -6.345 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.108 2.191 -7.936 1.00 0.61 H new ATOM 386 N ALA A 29 11.160 4.565 -5.718 1.00 0.65 N ATOM 387 CA ALA A 29 11.743 5.870 -5.403 1.00 0.81 C ATOM 388 C ALA A 29 11.799 6.178 -3.894 1.00 0.73 C ATOM 389 O ALA A 29 11.998 7.329 -3.514 1.00 0.96 O ATOM 390 CB ALA A 29 10.983 6.965 -6.131 1.00 1.05 C ATOM 0 H ALA A 29 10.300 4.352 -5.213 1.00 0.65 H new ATOM 0 HA ALA A 29 12.778 5.835 -5.744 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.422 7.933 -5.892 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.042 6.795 -7.206 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.939 6.953 -5.818 1.00 1.05 H new ATOM 396 N CYS A 30 11.621 5.178 -3.029 1.00 0.53 N ATOM 397 CA CYS A 30 11.817 5.398 -1.592 1.00 0.54 C ATOM 398 C CYS A 30 13.146 4.789 -1.189 1.00 0.47 C ATOM 399 O CYS A 30 13.489 3.710 -1.661 1.00 0.45 O ATOM 400 CB CYS A 30 10.730 4.737 -0.729 1.00 0.67 C ATOM 401 SG CYS A 30 9.030 5.052 -1.218 1.00 0.78 S ATOM 0 H CYS A 30 11.348 4.230 -3.287 1.00 0.53 H new ATOM 0 HA CYS A 30 11.778 6.474 -1.425 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.895 3.660 -0.736 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.858 5.072 0.300 1.00 0.67 H new ATOM 0 HG CYS A 30 8.929 4.975 -2.512 1.00 0.78 H new ATOM 406 N SER A 31 13.880 5.460 -0.311 1.00 0.63 N ATOM 407 CA SER A 31 15.088 4.884 0.272 1.00 0.74 C ATOM 408 C SER A 31 14.794 3.490 0.835 1.00 0.66 C ATOM 409 O SER A 31 15.671 2.628 0.905 1.00 0.74 O ATOM 410 CB SER A 31 15.627 5.802 1.373 1.00 1.00 C ATOM 411 OG SER A 31 14.622 6.094 2.333 1.00 1.64 O ATOM 0 H SER A 31 13.662 6.402 0.014 1.00 0.63 H new ATOM 0 HA SER A 31 15.845 4.789 -0.507 1.00 0.74 H new ATOM 0 HB2 SER A 31 16.476 5.326 1.864 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.993 6.729 0.931 1.00 1.00 H new ATOM 0 HG SER A 31 14.992 6.680 3.026 1.00 1.64 H new ATOM 417 N THR A 32 13.543 3.286 1.228 1.00 0.59 N ATOM 418 CA THR A 32 13.088 2.014 1.752 1.00 0.62 C ATOM 419 C THR A 32 12.836 0.994 0.633 1.00 0.56 C ATOM 420 O THR A 32 13.426 -0.082 0.631 1.00 0.69 O ATOM 421 CB THR A 32 11.799 2.210 2.563 1.00 0.69 C ATOM 422 OG1 THR A 32 11.760 3.548 3.085 1.00 1.07 O ATOM 423 CG2 THR A 32 11.730 1.217 3.710 1.00 0.90 C ATOM 0 H THR A 32 12.818 4.002 1.190 1.00 0.59 H new ATOM 0 HA THR A 32 13.877 1.624 2.395 1.00 0.62 H new ATOM 0 HB THR A 32 10.945 2.043 1.906 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.937 3.674 3.601 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.809 1.373 4.272 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.746 0.202 3.314 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.586 1.362 4.369 1.00 0.90 H new ATOM 431 N CYS A 33 11.971 1.333 -0.330 1.00 0.43 N ATOM 432 CA CYS A 33 11.589 0.373 -1.371 1.00 0.53 C ATOM 433 C CYS A 33 12.751 0.081 -2.333 1.00 0.58 C ATOM 434 O CYS A 33 12.668 -0.826 -3.161 1.00 0.70 O ATOM 435 CB CYS A 33 10.316 0.825 -2.124 1.00 0.63 C ATOM 436 SG CYS A 33 10.472 2.290 -3.186 1.00 0.62 S ATOM 0 H CYS A 33 11.529 2.249 -0.410 1.00 0.43 H new ATOM 0 HA CYS A 33 11.349 -0.565 -0.871 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.972 -0.006 -2.740 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.537 1.020 -1.388 1.00 0.63 H new ATOM 0 HG CYS A 33 9.818 3.281 -2.657 1.00 0.62 H new ATOM 441 N LEU A 34 13.833 0.849 -2.218 1.00 0.55 N ATOM 442 CA LEU A 34 15.045 0.607 -3.004 1.00 0.69 C ATOM 443 C LEU A 34 15.918 -0.484 -2.389 1.00 0.81 C ATOM 444 O LEU A 34 16.949 -0.847 -2.953 1.00 0.97 O ATOM 445 CB LEU A 34 15.870 1.890 -3.155 1.00 0.69 C ATOM 446 CG LEU A 34 15.561 2.738 -4.392 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.080 3.030 -4.495 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.354 4.034 -4.357 1.00 1.14 C ATOM 0 H LEU A 34 13.897 1.647 -1.586 1.00 0.55 H new ATOM 0 HA LEU A 34 14.715 0.271 -3.987 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.716 2.505 -2.268 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.926 1.620 -3.177 1.00 0.69 H new ATOM 0 HG LEU A 34 15.856 2.169 -5.274 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.889 3.634 -5.382 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.529 2.093 -4.568 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.754 3.574 -3.609 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.123 4.626 -5.243 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.088 4.599 -3.464 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.420 3.808 -4.339 1.00 1.14 H new ATOM 460 N LEU A 35 15.506 -1.020 -1.245 1.00 0.82 N ATOM 461 CA LEU A 35 16.307 -2.025 -0.553 1.00 1.01 C ATOM 462 C LEU A 35 16.216 -3.377 -1.247 1.00 1.17 C ATOM 463 O LEU A 35 17.036 -4.268 -1.015 1.00 1.41 O ATOM 464 CB LEU A 35 15.872 -2.155 0.910 1.00 1.08 C ATOM 465 CG LEU A 35 16.175 -0.945 1.795 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.568 -1.129 3.178 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.678 -0.728 1.901 1.00 1.20 C ATOM 0 H LEU A 35 14.631 -0.779 -0.780 1.00 0.82 H new ATOM 0 HA LEU A 35 17.345 -1.694 -0.582 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.799 -2.344 0.937 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.360 -3.030 1.340 1.00 1.08 H new ATOM 0 HG LEU A 35 15.728 -0.063 1.337 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.794 -0.258 3.793 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.487 -1.240 3.089 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.987 -2.021 3.644 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.877 0.137 2.534 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.143 -1.612 2.337 1.00 1.20 H new ATOM 0 HD23 LEU A 35 18.091 -0.553 0.908 1.00 1.20 H new ATOM 653 N LYS A 48 7.600 -0.456 4.407 1.00 0.93 N ATOM 654 CA LYS A 48 7.379 -0.690 2.991 1.00 0.80 C ATOM 655 C LYS A 48 7.495 0.601 2.184 1.00 0.65 C ATOM 656 O LYS A 48 7.783 1.669 2.731 1.00 0.71 O ATOM 657 CB LYS A 48 6.001 -1.322 2.783 1.00 1.03 C ATOM 658 CG LYS A 48 5.843 -2.673 3.468 1.00 1.44 C ATOM 659 CD LYS A 48 4.400 -3.155 3.440 1.00 1.97 C ATOM 660 CE LYS A 48 3.892 -3.339 2.018 1.00 2.35 C ATOM 661 NZ LYS A 48 2.459 -3.725 1.991 1.00 2.76 N ATOM 0 HA LYS A 48 8.151 -1.372 2.634 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.237 -0.641 3.159 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.823 -1.442 1.714 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.481 -3.407 2.976 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.181 -2.598 4.501 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.322 -4.099 3.979 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.767 -2.437 3.962 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.030 -2.413 1.460 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.484 -4.104 1.516 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 2.149 -3.841 1.005 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 2.331 -4.622 2.502 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 1.891 -2.983 2.447 1.00 2.76 H new ATOM 675 N CYS A 49 7.300 0.483 0.877 1.00 0.54 N ATOM 676 CA CYS A 49 7.241 1.633 -0.011 1.00 0.48 C ATOM 677 C CYS A 49 6.195 2.638 0.478 1.00 0.49 C ATOM 678 O CYS A 49 5.048 2.279 0.751 1.00 0.51 O ATOM 679 CB CYS A 49 6.913 1.162 -1.431 1.00 0.45 C ATOM 680 SG CYS A 49 6.684 2.486 -2.644 1.00 0.57 S ATOM 0 H CYS A 49 7.179 -0.413 0.404 1.00 0.54 H new ATOM 0 HA CYS A 49 8.210 2.133 -0.014 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.715 0.509 -1.775 1.00 0.45 H new ATOM 0 HB3 CYS A 49 6.005 0.560 -1.397 1.00 0.45 H new ATOM 0 HG CYS A 49 7.445 3.494 -2.335 1.00 0.57 H new ATOM 685 N GLU A 50 6.604 3.899 0.578 1.00 0.56 N ATOM 686 CA GLU A 50 5.739 4.964 1.074 1.00 0.66 C ATOM 687 C GLU A 50 4.517 5.178 0.186 1.00 0.61 C ATOM 688 O GLU A 50 3.515 5.732 0.629 1.00 0.71 O ATOM 689 CB GLU A 50 6.520 6.269 1.173 1.00 0.83 C ATOM 690 CG GLU A 50 7.582 6.272 2.253 1.00 0.95 C ATOM 691 CD GLU A 50 8.290 7.605 2.342 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.608 8.646 2.441 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.537 7.617 2.312 1.00 1.91 O ATOM 0 H GLU A 50 7.540 4.210 0.319 1.00 0.56 H new ATOM 0 HA GLU A 50 5.389 4.657 2.060 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.993 6.471 0.212 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.822 7.085 1.362 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.123 6.039 3.214 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.310 5.487 2.049 1.00 0.95 H new ATOM 700 N ARG A 51 4.601 4.745 -1.066 1.00 0.56 N ATOM 701 CA ARG A 51 3.505 4.944 -2.008 1.00 0.61 C ATOM 702 C ARG A 51 2.589 3.726 -2.033 1.00 0.53 C ATOM 703 O ARG A 51 1.911 3.456 -3.022 1.00 0.65 O ATOM 704 CB ARG A 51 4.042 5.241 -3.409 1.00 0.74 C ATOM 705 CG ARG A 51 5.086 6.349 -3.432 1.00 0.90 C ATOM 706 CD ARG A 51 4.543 7.657 -2.872 1.00 1.18 C ATOM 707 NE ARG A 51 3.487 8.220 -3.708 1.00 1.63 N ATOM 708 CZ ARG A 51 2.726 9.255 -3.352 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.841 9.789 -2.140 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.841 9.744 -4.205 1.00 3.10 N ATOM 0 H ARG A 51 5.410 4.257 -1.451 1.00 0.56 H new ATOM 0 HA ARG A 51 2.923 5.804 -1.676 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.478 4.332 -3.824 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.211 5.521 -4.057 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.956 6.040 -2.852 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.425 6.506 -4.456 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.156 7.487 -1.867 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.356 8.377 -2.783 1.00 1.18 H new ATOM 0 HE ARG A 51 3.321 7.795 -4.620 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.515 9.407 -1.476 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.256 10.581 -1.874 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.743 9.329 -5.132 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.257 10.536 -3.936 1.00 3.10 H new ATOM 724 N ARG A 52 2.602 2.981 -0.942 1.00 0.44 N ATOM 725 CA ARG A 52 1.670 1.883 -0.748 1.00 0.47 C ATOM 726 C ARG A 52 0.743 2.220 0.406 1.00 0.47 C ATOM 727 O ARG A 52 -0.269 1.559 0.640 1.00 0.63 O ATOM 728 CB ARG A 52 2.435 0.584 -0.477 1.00 0.55 C ATOM 729 CG ARG A 52 3.316 0.147 -1.639 1.00 0.65 C ATOM 730 CD ARG A 52 2.530 -0.611 -2.702 1.00 0.85 C ATOM 731 NE ARG A 52 1.334 0.105 -3.143 1.00 0.91 N ATOM 732 CZ ARG A 52 0.166 -0.493 -3.382 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.054 -1.809 -3.255 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.889 0.220 -3.747 1.00 1.74 N ATOM 0 H ARG A 52 3.254 3.118 -0.170 1.00 0.44 H new ATOM 0 HA ARG A 52 1.075 1.738 -1.650 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.055 0.715 0.410 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.722 -0.209 -0.253 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.782 1.023 -2.090 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.121 -0.485 -1.265 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.175 -0.795 -3.561 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.240 -1.585 -2.307 1.00 0.85 H new ATOM 0 HE ARG A 52 1.396 1.115 -3.275 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.862 -2.365 -2.974 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.840 -2.265 -3.438 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.811 1.232 -3.847 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.780 -0.243 -3.928 1.00 1.74 H new ATOM 748 N ARG A 53 1.110 3.273 1.114 1.00 0.47 N ATOM 749 CA ARG A 53 0.325 3.781 2.222 1.00 0.53 C ATOM 750 C ARG A 53 -0.711 4.774 1.710 1.00 0.44 C ATOM 751 O ARG A 53 -0.355 5.832 1.189 1.00 0.45 O ATOM 752 CB ARG A 53 1.247 4.454 3.240 1.00 0.68 C ATOM 753 CG ARG A 53 2.258 3.506 3.868 1.00 1.16 C ATOM 754 CD ARG A 53 3.324 4.254 4.651 1.00 1.17 C ATOM 755 NE ARG A 53 2.753 5.134 5.669 1.00 1.68 N ATOM 756 CZ ARG A 53 3.468 5.758 6.603 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.776 5.557 6.690 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.870 6.577 7.458 1.00 2.90 N ATOM 0 H ARG A 53 1.964 3.801 0.935 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.193 2.954 2.707 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.781 5.269 2.751 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.640 4.899 4.029 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.742 2.811 4.530 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.731 2.911 3.087 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.991 3.536 5.128 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.930 4.844 3.963 1.00 1.17 H new ATOM 0 HE ARG A 53 1.743 5.279 5.664 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.239 4.922 6.040 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.319 6.037 7.407 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.863 6.728 7.400 1.00 2.90 H new ATOM 0 HH22 ARG A 53 3.417 7.055 8.174 1.00 2.90 H new ATOM 772 N CYS A 54 -1.983 4.413 1.832 1.00 0.46 N ATOM 773 CA CYS A 54 -3.082 5.268 1.397 1.00 0.46 C ATOM 774 C CYS A 54 -2.942 6.683 1.960 1.00 0.52 C ATOM 775 O CYS A 54 -2.758 6.867 3.160 1.00 0.69 O ATOM 776 CB CYS A 54 -4.419 4.658 1.824 1.00 0.59 C ATOM 777 SG CYS A 54 -5.863 5.663 1.404 1.00 0.64 S ATOM 0 H CYS A 54 -2.281 3.524 2.233 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.049 5.336 0.310 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.524 3.679 1.357 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.404 4.497 2.902 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.818 4.892 0.975 1.00 0.64 H new ATOM 782 N LEU A 55 -3.028 7.676 1.080 1.00 0.51 N ATOM 783 CA LEU A 55 -2.930 9.077 1.478 1.00 0.64 C ATOM 784 C LEU A 55 -4.242 9.560 2.096 1.00 0.78 C ATOM 785 O LEU A 55 -4.333 10.686 2.579 1.00 0.97 O ATOM 786 CB LEU A 55 -2.576 9.965 0.272 1.00 0.72 C ATOM 787 CG LEU A 55 -1.134 9.873 -0.255 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.132 10.200 0.842 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.845 8.506 -0.851 1.00 1.07 C ATOM 0 H LEU A 55 -3.166 7.535 0.079 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.137 9.153 2.222 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.253 9.715 -0.545 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.773 11.002 0.544 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.029 10.612 -1.049 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.880 10.128 0.444 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.308 11.213 1.205 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.249 9.494 1.664 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.183 8.477 -1.213 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.983 7.740 -0.088 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.527 8.319 -1.680 1.00 1.07 H new ATOM 801 N ARG A 56 -5.253 8.700 2.080 1.00 0.86 N ATOM 802 CA ARG A 56 -6.575 9.052 2.568 1.00 1.10 C ATOM 803 C ARG A 56 -7.158 7.897 3.376 1.00 1.27 C ATOM 804 O ARG A 56 -8.185 7.324 3.005 1.00 1.87 O ATOM 805 CB ARG A 56 -7.502 9.364 1.394 1.00 1.24 C ATOM 806 CG ARG A 56 -7.036 10.503 0.504 1.00 1.28 C ATOM 807 CD ARG A 56 -8.039 10.759 -0.606 1.00 1.54 C ATOM 808 NE ARG A 56 -7.504 11.618 -1.659 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.110 11.807 -2.831 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.289 11.242 -3.066 1.00 2.98 N ATOM 811 NH2 ARG A 56 -7.545 12.565 -3.759 1.00 3.38 N ATOM 0 H ARG A 56 -5.178 7.745 1.730 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.488 9.933 3.204 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.610 8.466 0.785 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.491 9.606 1.784 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.906 11.407 1.099 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.064 10.261 0.074 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -8.346 9.807 -1.040 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.932 11.220 -0.184 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.620 12.098 -1.489 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.729 10.664 -2.350 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.754 11.386 -3.962 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -6.643 13.006 -3.578 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.012 12.707 -4.655 1.00 3.38 H new ATOM 825 N ILE A 57 -6.484 7.546 4.459 1.00 1.08 N ATOM 826 CA ILE A 57 -6.890 6.416 5.287 1.00 1.25 C ATOM 827 C ILE A 57 -8.218 6.708 5.980 1.00 1.56 C ATOM 828 O ILE A 57 -8.303 7.601 6.825 1.00 1.90 O ATOM 829 CB ILE A 57 -5.815 6.080 6.344 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.477 5.785 5.660 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.251 4.893 7.194 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.339 5.544 6.627 1.00 2.03 C ATOM 0 H ILE A 57 -5.648 8.029 4.789 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.010 5.554 4.630 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.691 6.942 6.999 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.591 4.909 5.021 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.219 6.621 5.010 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.480 4.672 7.933 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.184 5.134 7.704 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.401 4.023 6.555 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.424 5.342 6.069 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.197 6.428 7.249 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.575 4.689 7.260 1.00 2.03 H new