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 180:sc= -1.32! USER MOD Set 1.2: A 30 CYS SG : rot 168:sc= 0.251 USER MOD Set 1.3: A 33 CYS SG : rot 93:sc= 0.529 USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0.0644 USER MOD Set 2.1: A 15 CYS SG : rot -45:sc= 0.517! USER MOD Set 2.2: A 18 CYS SG : rot 62:sc= -0.712 USER MOD Set 2.3: A 21 CYS SG : rot -117:sc= 0.395 USER MOD Set 2.4: A 54 CYS SG : rot 25:sc= -3.54! USER MOD Single : A 22 GLN : amide:sc= 0.745 K(o=0.74,f=-0.044) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc=0.000878 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 171:sc=-0.000648 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -7.190 2.536 -1.449 1.00 1.51 N ATOM 224 CA CYS A 15 -8.580 2.753 -1.838 1.00 1.58 C ATOM 225 C CYS A 15 -8.731 2.727 -3.362 1.00 1.54 C ATOM 226 O CYS A 15 -9.460 1.898 -3.905 1.00 1.81 O ATOM 227 CB CYS A 15 -9.111 4.073 -1.257 1.00 1.49 C ATOM 228 SG CYS A 15 -8.371 5.571 -1.960 1.00 1.54 S ATOM 0 HA CYS A 15 -9.177 1.939 -1.427 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.189 4.112 -1.410 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.942 4.073 -0.180 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.083 5.420 -2.044 1.00 1.54 H new ATOM 233 N GLY A 16 -8.036 3.636 -4.045 1.00 1.34 N ATOM 234 CA GLY A 16 -8.075 3.661 -5.490 1.00 1.36 C ATOM 235 C GLY A 16 -7.620 4.982 -6.095 1.00 1.23 C ATOM 236 O GLY A 16 -7.027 4.990 -7.167 1.00 1.31 O ATOM 0 H GLY A 16 -7.449 4.353 -3.619 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.444 2.860 -5.875 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.093 3.452 -5.820 1.00 1.36 H new ATOM 240 N GLU A 17 -7.863 6.104 -5.413 1.00 1.13 N ATOM 241 CA GLU A 17 -7.648 7.415 -6.039 1.00 1.11 C ATOM 242 C GLU A 17 -6.379 8.136 -5.571 1.00 0.93 C ATOM 243 O GLU A 17 -5.970 9.114 -6.191 1.00 0.95 O ATOM 244 CB GLU A 17 -8.850 8.325 -5.806 1.00 1.32 C ATOM 245 CG GLU A 17 -10.108 7.870 -6.523 1.00 1.55 C ATOM 246 CD GLU A 17 -11.223 8.887 -6.428 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.967 8.863 -5.426 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.363 9.717 -7.353 1.00 2.12 O ATOM 0 H GLU A 17 -8.200 6.136 -4.451 1.00 1.13 H new ATOM 0 HA GLU A 17 -7.520 7.206 -7.101 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.052 8.379 -4.736 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.600 9.334 -6.135 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -9.878 7.683 -7.572 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.444 6.925 -6.097 1.00 1.55 H new ATOM 255 N CYS A 18 -5.755 7.677 -4.497 1.00 0.84 N ATOM 256 CA CYS A 18 -4.522 8.319 -4.030 1.00 0.76 C ATOM 257 C CYS A 18 -3.344 7.821 -4.852 1.00 0.59 C ATOM 258 O CYS A 18 -3.442 6.763 -5.467 1.00 0.55 O ATOM 259 CB CYS A 18 -4.258 8.016 -2.556 1.00 0.84 C ATOM 260 SG CYS A 18 -5.705 8.136 -1.496 1.00 1.26 S ATOM 0 H CYS A 18 -6.067 6.882 -3.939 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.641 9.396 -4.148 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.846 7.010 -2.474 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -3.496 8.704 -2.188 1.00 0.84 H new ATOM 0 HG CYS A 18 -6.589 7.258 -1.867 1.00 1.26 H new ATOM 265 N ALA A 19 -2.250 8.577 -4.874 1.00 0.62 N ATOM 266 CA ALA A 19 -1.033 8.148 -5.560 1.00 0.59 C ATOM 267 C ALA A 19 -0.672 6.716 -5.171 1.00 0.46 C ATOM 268 O ALA A 19 -0.641 5.824 -6.014 1.00 0.49 O ATOM 269 CB ALA A 19 0.114 9.091 -5.241 1.00 0.74 C ATOM 0 H ALA A 19 -2.180 9.490 -4.425 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.216 8.175 -6.634 1.00 0.59 H new ATOM 0 HB1 ALA A 19 1.013 8.758 -5.759 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.142 10.099 -5.568 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.295 9.094 -4.166 1.00 0.74 H new ATOM 275 N ALA A 20 -0.420 6.518 -3.880 1.00 0.37 N ATOM 276 CA ALA A 20 -0.181 5.195 -3.306 1.00 0.32 C ATOM 277 C ALA A 20 -1.228 4.176 -3.744 1.00 0.29 C ATOM 278 O ALA A 20 -0.913 3.026 -4.030 1.00 0.35 O ATOM 279 CB ALA A 20 -0.188 5.302 -1.792 1.00 0.36 C ATOM 0 H ALA A 20 -0.375 7.275 -3.198 1.00 0.37 H new ATOM 0 HA ALA A 20 0.787 4.847 -3.666 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.010 4.319 -1.357 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.597 5.988 -1.472 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.156 5.677 -1.458 1.00 0.36 H new ATOM 285 N CYS A 21 -2.478 4.608 -3.777 1.00 0.32 N ATOM 286 CA CYS A 21 -3.591 3.728 -4.099 1.00 0.42 C ATOM 287 C CYS A 21 -3.698 3.464 -5.605 1.00 0.47 C ATOM 288 O CYS A 21 -4.482 2.620 -6.042 1.00 0.59 O ATOM 289 CB CYS A 21 -4.874 4.324 -3.526 1.00 0.53 C ATOM 290 SG CYS A 21 -4.786 4.529 -1.731 1.00 0.64 S ATOM 0 H CYS A 21 -2.749 5.572 -3.583 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.419 2.753 -3.642 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.064 5.291 -3.992 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.716 3.679 -3.776 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.691 3.787 -1.165 1.00 0.64 H new ATOM 295 N GLN A 22 -2.922 4.202 -6.388 1.00 0.49 N ATOM 296 CA GLN A 22 -2.774 3.931 -7.813 1.00 0.62 C ATOM 297 C GLN A 22 -1.649 2.925 -8.016 1.00 0.56 C ATOM 298 O GLN A 22 -1.620 2.182 -8.998 1.00 0.63 O ATOM 299 CB GLN A 22 -2.444 5.223 -8.568 1.00 0.78 C ATOM 300 CG GLN A 22 -3.594 6.211 -8.667 1.00 0.91 C ATOM 301 CD GLN A 22 -4.550 5.883 -9.795 1.00 1.45 C ATOM 302 OE1 GLN A 22 -4.352 6.308 -10.933 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.604 5.148 -9.495 1.00 1.87 N ATOM 0 H GLN A 22 -2.380 5.000 -6.057 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.710 3.527 -8.199 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.604 5.712 -8.074 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.116 4.966 -9.575 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.141 6.222 -7.724 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -3.194 7.214 -8.815 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.737 4.812 -8.541 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -6.286 4.916 -10.217 1.00 1.87 H new ATOM 312 N VAL A 23 -0.727 2.927 -7.064 1.00 0.48 N ATOM 313 CA VAL A 23 0.444 2.068 -7.096 1.00 0.48 C ATOM 314 C VAL A 23 0.077 0.639 -6.700 1.00 0.49 C ATOM 315 O VAL A 23 -0.718 0.420 -5.783 1.00 0.85 O ATOM 316 CB VAL A 23 1.532 2.614 -6.144 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.786 1.766 -6.197 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.862 4.060 -6.475 1.00 0.55 C ATOM 0 H VAL A 23 -0.772 3.530 -6.242 1.00 0.48 H new ATOM 0 HA VAL A 23 0.833 2.058 -8.114 1.00 0.48 H new ATOM 0 HB VAL A 23 1.134 2.569 -5.130 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.532 2.176 -5.516 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.547 0.745 -5.901 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.183 1.766 -7.212 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.630 4.423 -5.792 1.00 0.55 H new ATOM 0 HG22 VAL A 23 2.228 4.124 -7.500 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.965 4.671 -6.371 1.00 0.55 H new ATOM 328 N THR A 24 0.647 -0.331 -7.399 1.00 0.51 N ATOM 329 CA THR A 24 0.359 -1.731 -7.140 1.00 0.58 C ATOM 330 C THR A 24 1.624 -2.514 -6.785 1.00 0.54 C ATOM 331 O THR A 24 1.554 -3.580 -6.165 1.00 0.65 O ATOM 332 CB THR A 24 -0.326 -2.376 -8.361 1.00 0.73 C ATOM 333 OG1 THR A 24 0.407 -2.069 -9.558 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.758 -1.881 -8.500 1.00 1.29 C ATOM 0 H THR A 24 1.315 -0.172 -8.153 1.00 0.51 H new ATOM 0 HA THR A 24 -0.315 -1.770 -6.284 1.00 0.58 H new ATOM 0 HB THR A 24 -0.341 -3.456 -8.212 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.035 -2.484 -10.328 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.222 -2.349 -9.368 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.321 -2.140 -7.603 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.758 -0.799 -8.628 1.00 1.29 H new ATOM 342 N GLU A 25 2.777 -1.978 -7.167 1.00 0.52 N ATOM 343 CA GLU A 25 4.053 -2.646 -6.940 1.00 0.58 C ATOM 344 C GLU A 25 5.073 -1.678 -6.369 1.00 0.53 C ATOM 345 O GLU A 25 4.736 -0.565 -5.966 1.00 0.61 O ATOM 346 CB GLU A 25 4.595 -3.219 -8.249 1.00 0.75 C ATOM 347 CG GLU A 25 3.666 -4.203 -8.932 1.00 0.99 C ATOM 348 CD GLU A 25 4.238 -4.695 -10.239 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.017 -5.675 -10.222 1.00 1.72 O ATOM 350 OE2 GLU A 25 3.890 -4.121 -11.290 1.00 1.88 O ATOM 0 H GLU A 25 2.854 -1.077 -7.638 1.00 0.52 H new ATOM 0 HA GLU A 25 3.883 -3.453 -6.228 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.801 -2.397 -8.934 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.546 -3.714 -8.049 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.485 -5.051 -8.272 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.702 -3.728 -9.113 1.00 0.99 H new ATOM 357 N ASP A 26 6.314 -2.122 -6.316 1.00 0.52 N ATOM 358 CA ASP A 26 7.424 -1.251 -5.963 1.00 0.58 C ATOM 359 C ASP A 26 7.601 -0.183 -7.041 1.00 0.47 C ATOM 360 O ASP A 26 7.923 -0.481 -8.192 1.00 0.51 O ATOM 361 CB ASP A 26 8.722 -2.054 -5.763 1.00 0.76 C ATOM 362 CG ASP A 26 9.197 -2.772 -7.013 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.497 -3.701 -7.476 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.289 -2.432 -7.522 1.00 1.08 O ATOM 0 H ASP A 26 6.582 -3.086 -6.514 1.00 0.52 H new ATOM 0 HA ASP A 26 7.197 -0.763 -5.015 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.507 -1.379 -5.423 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.566 -2.787 -4.971 1.00 0.76 H new ATOM 369 N CYS A 27 7.322 1.060 -6.674 1.00 0.45 N ATOM 370 CA CYS A 27 7.432 2.179 -7.581 1.00 0.51 C ATOM 371 C CYS A 27 8.884 2.379 -8.026 1.00 0.52 C ATOM 372 O CYS A 27 9.152 2.844 -9.132 1.00 0.64 O ATOM 373 CB CYS A 27 6.909 3.419 -6.876 1.00 0.60 C ATOM 374 SG CYS A 27 5.900 3.054 -5.423 1.00 0.99 S ATOM 0 H CYS A 27 7.013 1.315 -5.736 1.00 0.45 H new ATOM 0 HA CYS A 27 6.842 1.986 -8.477 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.754 4.039 -6.575 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.318 4.005 -7.580 1.00 0.60 H new ATOM 0 HG CYS A 27 5.498 4.166 -4.883 1.00 0.99 H new ATOM 379 N GLY A 28 9.814 2.024 -7.141 1.00 0.47 N ATOM 380 CA GLY A 28 11.227 2.060 -7.478 1.00 0.61 C ATOM 381 C GLY A 28 11.878 3.415 -7.262 1.00 0.70 C ATOM 382 O GLY A 28 13.039 3.601 -7.614 1.00 0.88 O ATOM 0 H GLY A 28 9.611 1.711 -6.192 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.752 1.316 -6.879 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.349 1.772 -8.522 1.00 0.61 H new ATOM 386 N ALA A 29 11.146 4.364 -6.686 1.00 0.65 N ATOM 387 CA ALA A 29 11.687 5.706 -6.472 1.00 0.81 C ATOM 388 C ALA A 29 11.354 6.240 -5.082 1.00 0.73 C ATOM 389 O ALA A 29 11.178 7.443 -4.897 1.00 0.96 O ATOM 390 CB ALA A 29 11.170 6.657 -7.542 1.00 1.05 C ATOM 0 H ALA A 29 10.188 4.233 -6.362 1.00 0.65 H new ATOM 0 HA ALA A 29 12.773 5.639 -6.544 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.579 7.653 -7.372 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.478 6.301 -8.525 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.082 6.699 -7.496 1.00 1.05 H new ATOM 396 N CYS A 30 11.265 5.350 -4.106 1.00 0.53 N ATOM 397 CA CYS A 30 10.953 5.750 -2.748 1.00 0.54 C ATOM 398 C CYS A 30 12.030 5.259 -1.794 1.00 0.47 C ATOM 399 O CYS A 30 12.705 4.278 -2.099 1.00 0.45 O ATOM 400 CB CYS A 30 9.622 5.146 -2.344 1.00 0.67 C ATOM 401 SG CYS A 30 8.427 5.085 -3.685 1.00 0.78 S ATOM 0 H CYS A 30 11.405 4.347 -4.231 1.00 0.53 H new ATOM 0 HA CYS A 30 10.903 6.838 -2.701 1.00 0.54 H new ATOM 0 HB2 CYS A 30 9.789 4.136 -1.970 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.204 5.725 -1.521 1.00 0.67 H new ATOM 0 HG CYS A 30 7.419 4.343 -3.334 1.00 0.78 H new ATOM 406 N SER A 31 12.182 5.922 -0.659 1.00 0.63 N ATOM 407 CA SER A 31 13.160 5.521 0.349 1.00 0.74 C ATOM 408 C SER A 31 13.093 4.012 0.618 1.00 0.66 C ATOM 409 O SER A 31 14.104 3.308 0.543 1.00 0.74 O ATOM 410 CB SER A 31 12.920 6.311 1.636 1.00 1.00 C ATOM 411 OG SER A 31 12.911 7.706 1.376 1.00 1.64 O ATOM 0 H SER A 31 11.638 6.747 -0.408 1.00 0.63 H new ATOM 0 HA SER A 31 14.159 5.742 -0.026 1.00 0.74 H new ATOM 0 HB2 SER A 31 11.970 6.013 2.079 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.698 6.077 2.362 1.00 1.00 H new ATOM 0 HG SER A 31 12.754 8.193 2.212 1.00 1.64 H new ATOM 417 N THR A 32 11.890 3.516 0.879 1.00 0.59 N ATOM 418 CA THR A 32 11.690 2.104 1.162 1.00 0.62 C ATOM 419 C THR A 32 11.734 1.266 -0.125 1.00 0.56 C ATOM 420 O THR A 32 12.152 0.110 -0.112 1.00 0.69 O ATOM 421 CB THR A 32 10.344 1.885 1.875 1.00 0.69 C ATOM 422 OG1 THR A 32 10.181 2.854 2.923 1.00 1.07 O ATOM 423 CG2 THR A 32 10.259 0.487 2.465 1.00 0.90 C ATOM 0 H THR A 32 11.037 4.074 0.900 1.00 0.59 H new ATOM 0 HA THR A 32 12.501 1.779 1.814 1.00 0.62 H new ATOM 0 HB THR A 32 9.549 2.001 1.138 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.322 2.710 3.371 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.298 0.360 2.963 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.355 -0.251 1.668 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.063 0.348 3.188 1.00 0.90 H new ATOM 431 N CYS A 33 11.308 1.858 -1.238 1.00 0.43 N ATOM 432 CA CYS A 33 11.313 1.163 -2.525 1.00 0.53 C ATOM 433 C CYS A 33 12.734 0.909 -3.029 1.00 0.58 C ATOM 434 O CYS A 33 12.975 -0.046 -3.763 1.00 0.70 O ATOM 435 CB CYS A 33 10.515 1.946 -3.569 1.00 0.63 C ATOM 436 SG CYS A 33 8.826 1.353 -3.799 1.00 0.62 S ATOM 0 H CYS A 33 10.956 2.814 -1.276 1.00 0.43 H new ATOM 0 HA CYS A 33 10.836 0.195 -2.369 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.484 2.995 -3.275 1.00 0.63 H new ATOM 0 HB3 CYS A 33 11.039 1.897 -4.523 1.00 0.63 H new ATOM 0 HG CYS A 33 8.022 2.025 -3.030 1.00 0.62 H new ATOM 441 N LEU A 34 13.667 1.764 -2.641 1.00 0.55 N ATOM 442 CA LEU A 34 15.060 1.610 -3.050 1.00 0.69 C ATOM 443 C LEU A 34 15.739 0.501 -2.252 1.00 0.81 C ATOM 444 O LEU A 34 16.825 0.046 -2.605 1.00 0.97 O ATOM 445 CB LEU A 34 15.812 2.938 -2.904 1.00 0.69 C ATOM 446 CG LEU A 34 15.787 3.845 -4.146 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.393 3.936 -4.741 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.288 5.238 -3.805 1.00 1.14 C ATOM 0 H LEU A 34 13.488 2.572 -2.044 1.00 0.55 H new ATOM 0 HA LEU A 34 15.082 1.323 -4.101 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.387 3.487 -2.064 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.850 2.723 -2.652 1.00 0.69 H new ATOM 0 HG LEU A 34 16.449 3.397 -4.887 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.413 4.585 -5.617 1.00 1.09 H new ATOM 0 HD12 LEU A 34 14.057 2.941 -5.034 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.707 4.347 -4.000 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.262 5.863 -4.698 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.651 5.676 -3.037 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.312 5.176 -3.435 1.00 1.14 H new ATOM 460 N LEU A 35 15.088 0.070 -1.180 1.00 0.82 N ATOM 461 CA LEU A 35 15.570 -1.051 -0.385 1.00 1.01 C ATOM 462 C LEU A 35 15.131 -2.368 -1.017 1.00 1.17 C ATOM 463 O LEU A 35 15.564 -3.446 -0.607 1.00 1.41 O ATOM 464 CB LEU A 35 15.031 -0.965 1.045 1.00 1.08 C ATOM 465 CG LEU A 35 15.334 0.341 1.783 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.725 0.317 3.175 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.834 0.575 1.862 1.00 1.20 C ATOM 0 H LEU A 35 14.220 0.483 -0.840 1.00 0.82 H new ATOM 0 HA LEU A 35 16.659 -1.009 -0.356 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.950 -1.104 1.017 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.444 -1.793 1.621 1.00 1.08 H new ATOM 0 HG LEU A 35 14.888 1.164 1.224 1.00 1.08 H new ATOM 0 HD11 LEU A 35 14.950 1.253 3.687 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.645 0.196 3.097 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.143 -0.515 3.741 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.029 1.508 2.390 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.303 -0.250 2.398 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.246 0.635 0.855 1.00 1.20 H new ATOM 653 N LYS A 48 7.285 -2.212 3.737 1.00 0.93 N ATOM 654 CA LYS A 48 6.210 -1.647 2.932 1.00 0.80 C ATOM 655 C LYS A 48 6.519 -0.205 2.538 1.00 0.65 C ATOM 656 O LYS A 48 6.826 0.637 3.385 1.00 0.71 O ATOM 657 CB LYS A 48 4.867 -1.726 3.670 1.00 1.03 C ATOM 658 CG LYS A 48 4.845 -1.020 5.018 1.00 1.44 C ATOM 659 CD LYS A 48 3.453 -1.019 5.632 1.00 1.97 C ATOM 660 CE LYS A 48 2.928 -2.430 5.856 1.00 2.35 C ATOM 661 NZ LYS A 48 3.811 -3.224 6.752 1.00 2.76 N ATOM 0 HA LYS A 48 6.134 -2.241 2.021 1.00 0.80 H new ATOM 0 HB2 LYS A 48 4.092 -1.295 3.036 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.610 -2.775 3.819 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.542 -1.511 5.697 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.189 0.007 4.896 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.476 -0.486 6.582 1.00 1.97 H new ATOM 0 HD3 LYS A 48 2.769 -0.477 4.979 1.00 1.97 H new ATOM 0 HE2 LYS A 48 1.928 -2.379 6.287 1.00 2.35 H new ATOM 0 HE3 LYS A 48 2.836 -2.938 4.896 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.342 -4.119 6.998 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.708 -3.426 6.266 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.002 -2.683 7.620 1.00 2.76 H new ATOM 675 N CYS A 49 6.480 0.047 1.235 1.00 0.54 N ATOM 676 CA CYS A 49 6.684 1.381 0.688 1.00 0.48 C ATOM 677 C CYS A 49 5.700 2.380 1.293 1.00 0.49 C ATOM 678 O CYS A 49 4.504 2.109 1.412 1.00 0.51 O ATOM 679 CB CYS A 49 6.556 1.338 -0.839 1.00 0.45 C ATOM 680 SG CYS A 49 6.191 2.929 -1.620 1.00 0.57 S ATOM 0 H CYS A 49 6.306 -0.668 0.529 1.00 0.54 H new ATOM 0 HA CYS A 49 7.688 1.717 0.948 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.486 0.950 -1.256 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.769 0.631 -1.103 1.00 0.45 H new ATOM 0 HG CYS A 49 6.112 2.772 -2.908 1.00 0.57 H new ATOM 685 N GLU A 50 6.230 3.540 1.675 1.00 0.56 N ATOM 686 CA GLU A 50 5.434 4.610 2.267 1.00 0.66 C ATOM 687 C GLU A 50 4.392 5.128 1.285 1.00 0.61 C ATOM 688 O GLU A 50 3.391 5.725 1.680 1.00 0.71 O ATOM 689 CB GLU A 50 6.350 5.754 2.684 1.00 0.83 C ATOM 690 CG GLU A 50 7.398 5.351 3.702 1.00 0.95 C ATOM 691 CD GLU A 50 8.353 6.478 4.016 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.370 6.607 3.313 1.00 1.91 O ATOM 693 OE2 GLU A 50 8.084 7.246 4.967 1.00 1.80 O ATOM 0 H GLU A 50 7.221 3.763 1.583 1.00 0.56 H new ATOM 0 HA GLU A 50 4.916 4.209 3.138 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.848 6.151 1.799 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.745 6.561 3.098 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.906 5.028 4.619 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.959 4.496 3.324 1.00 0.95 H new ATOM 700 N ARG A 51 4.641 4.909 0.004 1.00 0.56 N ATOM 701 CA ARG A 51 3.721 5.322 -1.039 1.00 0.61 C ATOM 702 C ARG A 51 2.826 4.153 -1.434 1.00 0.53 C ATOM 703 O ARG A 51 2.528 3.952 -2.609 1.00 0.65 O ATOM 704 CB ARG A 51 4.481 5.838 -2.262 1.00 0.74 C ATOM 705 CG ARG A 51 5.512 6.913 -1.938 1.00 0.90 C ATOM 706 CD ARG A 51 4.859 8.182 -1.417 1.00 1.18 C ATOM 707 NE ARG A 51 4.005 8.814 -2.421 1.00 1.63 N ATOM 708 CZ ARG A 51 3.107 9.756 -2.145 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.927 10.158 -0.890 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.392 10.299 -3.122 1.00 3.10 N ATOM 0 H ARG A 51 5.481 4.443 -0.339 1.00 0.56 H new ATOM 0 HA ARG A 51 3.103 6.133 -0.653 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.983 5.000 -2.746 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.766 6.239 -2.980 1.00 0.74 H new ATOM 0 HG2 ARG A 51 6.212 6.533 -1.194 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.091 7.143 -2.833 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.266 7.947 -0.533 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.632 8.885 -1.105 1.00 1.18 H new ATOM 0 HE ARG A 51 4.103 8.515 -3.391 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.478 9.744 -0.138 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.238 10.880 -0.680 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.531 9.994 -4.085 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.704 11.021 -2.910 1.00 3.10 H new ATOM 724 N ARG A 52 2.435 3.364 -0.444 1.00 0.44 N ATOM 725 CA ARG A 52 1.479 2.283 -0.654 1.00 0.47 C ATOM 726 C ARG A 52 0.271 2.445 0.257 1.00 0.47 C ATOM 727 O ARG A 52 -0.824 1.964 -0.038 1.00 0.63 O ATOM 728 CB ARG A 52 2.133 0.925 -0.416 1.00 0.55 C ATOM 729 CG ARG A 52 3.095 0.522 -1.516 1.00 0.65 C ATOM 730 CD ARG A 52 2.416 0.524 -2.876 1.00 0.85 C ATOM 731 NE ARG A 52 1.032 0.066 -2.792 1.00 0.91 N ATOM 732 CZ ARG A 52 0.631 -1.160 -3.111 1.00 1.41 C ATOM 733 NH1 ARG A 52 1.505 -2.069 -3.519 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.649 -1.481 -3.005 1.00 1.74 N ATOM 0 H ARG A 52 2.766 3.452 0.517 1.00 0.44 H new ATOM 0 HA ARG A 52 1.144 2.332 -1.690 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.667 0.948 0.534 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.356 0.166 -0.326 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.942 1.208 -1.530 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.492 -0.471 -1.308 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.441 1.531 -3.293 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.971 -0.118 -3.560 1.00 0.85 H new ATOM 0 HE ARG A 52 0.328 0.729 -2.468 1.00 0.91 H new ATOM 0 HH11 ARG A 52 2.494 -1.830 -3.590 1.00 1.79 H new ATOM 0 HH12 ARG A 52 1.189 -3.008 -3.762 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.323 -0.788 -2.679 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -0.961 -2.421 -3.249 1.00 1.74 H new ATOM 748 N ARG A 53 0.485 3.138 1.360 1.00 0.47 N ATOM 749 CA ARG A 53 -0.566 3.379 2.332 1.00 0.53 C ATOM 750 C ARG A 53 -1.468 4.514 1.866 1.00 0.44 C ATOM 751 O ARG A 53 -0.992 5.547 1.401 1.00 0.45 O ATOM 752 CB ARG A 53 0.041 3.713 3.698 1.00 0.68 C ATOM 753 CG ARG A 53 0.936 4.943 3.689 1.00 1.16 C ATOM 754 CD ARG A 53 1.364 5.332 5.092 1.00 1.17 C ATOM 755 NE ARG A 53 0.217 5.631 5.950 1.00 1.68 N ATOM 756 CZ ARG A 53 0.316 5.989 7.230 1.00 2.02 C ATOM 757 NH1 ARG A 53 1.507 6.079 7.806 1.00 1.82 N ATOM 758 NH2 ARG A 53 -0.779 6.252 7.931 1.00 2.90 N ATOM 0 H ARG A 53 1.386 3.547 1.607 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.165 2.474 2.427 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.765 3.867 4.415 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.619 2.857 4.047 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.818 4.747 3.080 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.407 5.776 3.225 1.00 1.16 H new ATOM 0 HD2 ARG A 53 1.945 4.521 5.532 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.018 6.203 5.044 1.00 1.17 H new ATOM 0 HE ARG A 53 -0.716 5.561 5.543 1.00 1.68 H new ATOM 0 HH11 ARG A 53 2.350 5.874 7.269 1.00 1.82 H new ATOM 0 HH12 ARG A 53 1.580 6.353 8.786 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -1.696 6.180 7.490 1.00 2.90 H new ATOM 0 HH22 ARG A 53 -0.704 6.526 8.911 1.00 2.90 H new ATOM 772 N CYS A 54 -2.769 4.288 1.947 1.00 0.46 N ATOM 773 CA CYS A 54 -3.756 5.294 1.599 1.00 0.46 C ATOM 774 C CYS A 54 -3.517 6.584 2.397 1.00 0.52 C ATOM 775 O CYS A 54 -3.763 6.625 3.601 1.00 0.69 O ATOM 776 CB CYS A 54 -5.155 4.733 1.874 1.00 0.59 C ATOM 777 SG CYS A 54 -6.514 5.780 1.306 1.00 0.64 S ATOM 0 H CYS A 54 -3.169 3.402 2.256 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.669 5.541 0.541 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -5.241 3.758 1.395 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -5.263 4.572 2.947 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.104 6.529 0.326 1.00 0.64 H new ATOM 782 N LEU A 55 -3.027 7.626 1.725 1.00 0.51 N ATOM 783 CA LEU A 55 -2.752 8.908 2.384 1.00 0.64 C ATOM 784 C LEU A 55 -4.045 9.678 2.628 1.00 0.78 C ATOM 785 O LEU A 55 -4.082 10.631 3.407 1.00 0.97 O ATOM 786 CB LEU A 55 -1.811 9.785 1.539 1.00 0.72 C ATOM 787 CG LEU A 55 -0.414 9.221 1.231 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.181 8.529 2.447 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.455 8.289 0.031 1.00 1.07 C ATOM 0 H LEU A 55 -2.812 7.610 0.728 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.271 8.680 3.335 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.306 9.997 0.591 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.685 10.738 2.053 1.00 0.72 H new ATOM 0 HG LEU A 55 0.236 10.059 0.979 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.169 8.141 2.198 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.268 9.243 3.266 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.466 7.706 2.750 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.546 7.904 -0.165 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.129 7.458 0.239 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.811 8.836 -0.842 1.00 1.07 H new ATOM 801 N ARG A 56 -5.098 9.251 1.950 1.00 0.86 N ATOM 802 CA ARG A 56 -6.379 9.919 1.988 1.00 1.10 C ATOM 803 C ARG A 56 -7.474 8.870 2.031 1.00 1.27 C ATOM 804 O ARG A 56 -8.133 8.596 1.023 1.00 1.87 O ATOM 805 CB ARG A 56 -6.559 10.801 0.752 1.00 1.24 C ATOM 806 CG ARG A 56 -5.574 11.956 0.657 1.00 1.28 C ATOM 807 CD ARG A 56 -5.789 12.759 -0.614 1.00 1.54 C ATOM 808 NE ARG A 56 -7.139 13.316 -0.686 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.851 13.419 -1.808 1.00 2.58 C ATOM 810 NH1 ARG A 56 -7.330 13.034 -2.966 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.084 13.914 -1.769 1.00 3.38 N ATOM 0 H ARG A 56 -5.083 8.423 1.354 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.430 10.553 2.873 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.461 10.181 -0.139 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.572 11.202 0.751 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.687 12.606 1.524 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.555 11.571 0.679 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.060 13.568 -0.660 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -5.613 12.121 -1.480 1.00 1.54 H new ATOM 0 HE ARG A 56 -7.564 13.648 0.180 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -6.382 12.658 -2.999 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -7.877 13.114 -3.823 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -9.485 14.215 -0.881 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -9.629 13.993 -2.627 1.00 3.38 H new ATOM 825 N ILE A 57 -7.615 8.234 3.180 1.00 1.08 N ATOM 826 CA ILE A 57 -8.625 7.199 3.364 1.00 1.25 C ATOM 827 C ILE A 57 -10.023 7.813 3.409 1.00 1.56 C ATOM 828 O ILE A 57 -10.622 7.955 4.475 1.00 1.90 O ATOM 829 CB ILE A 57 -8.376 6.372 4.647 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.902 5.965 4.737 1.00 1.57 C ATOM 831 CG2 ILE A 57 -9.259 5.130 4.655 1.00 1.61 C ATOM 832 CD1 ILE A 57 -6.554 5.203 5.996 1.00 2.03 C ATOM 0 H ILE A 57 -7.042 8.415 4.004 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.553 6.526 2.510 1.00 1.25 H new ATOM 0 HB ILE A 57 -8.626 6.988 5.511 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.651 5.352 3.871 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -6.284 6.861 4.683 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -9.073 4.557 5.564 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -10.307 5.428 4.622 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -9.029 4.515 3.785 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -5.494 4.950 5.987 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -6.772 5.821 6.867 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -7.145 4.288 6.043 1.00 2.03 H new