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 -37:sc= 0.679 USER MOD Set 1.2: A 30 CYS SG : rot 43:sc= 1.74 USER MOD Set 1.3: A 33 CYS SG : rot -114:sc= 2.21 USER MOD Set 1.4: A 49 CYS SG : rot 27:sc= 0.889 USER MOD Set 2.1: A 15 CYS SG : rot -17:sc= 1.14 USER MOD Set 2.2: A 18 CYS SG : rot 70:sc= 1.24 USER MOD Set 2.3: A 21 CYS SG : rot -170:sc= 0.34 USER MOD Set 2.4: A 54 CYS SG : rot 131:sc= -1.61! USER MOD Single : A 22 GLN : amide:sc= 0.765 K(o=0.76,f=-0.64) USER MOD Single : A 24 THR OG1 : rot -27:sc= 0.301 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.493 2.338 -0.959 1.00 1.51 N ATOM 224 CA CYS A 15 -9.185 3.294 -1.800 1.00 1.58 C ATOM 225 C CYS A 15 -8.338 3.647 -3.000 1.00 1.54 C ATOM 226 O CYS A 15 -7.713 4.707 -3.036 1.00 1.81 O ATOM 227 CB CYS A 15 -9.481 4.536 -0.976 1.00 1.49 C ATOM 228 SG CYS A 15 -8.326 4.739 0.393 1.00 1.54 S ATOM 0 HA CYS A 15 -10.117 2.861 -2.163 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.437 5.415 -1.619 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -10.497 4.477 -0.586 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.717 3.613 0.617 1.00 1.54 H new ATOM 233 N GLY A 16 -8.298 2.716 -3.932 1.00 1.34 N ATOM 234 CA GLY A 16 -7.531 2.834 -5.176 1.00 1.36 C ATOM 235 C GLY A 16 -7.913 4.010 -6.070 1.00 1.23 C ATOM 236 O GLY A 16 -7.947 3.882 -7.291 1.00 1.31 O ATOM 0 H GLY A 16 -8.805 1.834 -3.853 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -6.474 2.919 -4.925 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -7.650 1.912 -5.746 1.00 1.36 H new ATOM 240 N GLU A 17 -8.196 5.144 -5.465 1.00 1.13 N ATOM 241 CA GLU A 17 -8.385 6.387 -6.188 1.00 1.11 C ATOM 242 C GLU A 17 -7.279 7.368 -5.821 1.00 0.93 C ATOM 243 O GLU A 17 -7.026 8.335 -6.536 1.00 0.95 O ATOM 244 CB GLU A 17 -9.760 6.977 -5.881 1.00 1.32 C ATOM 245 CG GLU A 17 -10.892 6.204 -6.534 1.00 1.55 C ATOM 246 CD GLU A 17 -12.252 6.588 -5.999 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.659 7.757 -6.169 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.926 5.716 -5.415 1.00 2.66 O ATOM 0 H GLU A 17 -8.302 5.232 -4.454 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.335 6.190 -7.259 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.911 6.991 -4.802 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.790 8.012 -6.221 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.869 6.376 -7.610 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.734 5.137 -6.378 1.00 1.55 H new ATOM 255 N CYS A 18 -6.612 7.099 -4.705 1.00 0.84 N ATOM 256 CA CYS A 18 -5.480 7.907 -4.268 1.00 0.76 C ATOM 257 C CYS A 18 -4.229 7.471 -5.017 1.00 0.59 C ATOM 258 O CYS A 18 -4.147 6.321 -5.427 1.00 0.55 O ATOM 259 CB CYS A 18 -5.267 7.716 -2.768 1.00 0.84 C ATOM 260 SG CYS A 18 -6.787 7.351 -1.872 1.00 1.26 S ATOM 0 H CYS A 18 -6.837 6.323 -4.083 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.681 8.958 -4.475 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.557 6.905 -2.610 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.818 8.619 -2.354 1.00 0.84 H new ATOM 0 HG CYS A 18 -7.201 6.160 -2.187 1.00 1.26 H new ATOM 265 N ALA A 19 -3.276 8.379 -5.195 1.00 0.62 N ATOM 266 CA ALA A 19 -2.036 8.077 -5.913 1.00 0.59 C ATOM 267 C ALA A 19 -1.432 6.744 -5.466 1.00 0.46 C ATOM 268 O ALA A 19 -1.369 5.793 -6.242 1.00 0.49 O ATOM 269 CB ALA A 19 -1.034 9.204 -5.722 1.00 0.74 C ATOM 0 H ALA A 19 -3.336 9.337 -4.851 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.278 7.988 -6.972 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.116 8.969 -6.260 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.453 10.133 -6.108 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.814 9.319 -4.661 1.00 0.74 H new ATOM 275 N ALA A 20 -1.026 6.681 -4.201 1.00 0.37 N ATOM 276 CA ALA A 20 -0.432 5.477 -3.624 1.00 0.32 C ATOM 277 C ALA A 20 -1.380 4.284 -3.696 1.00 0.29 C ATOM 278 O ALA A 20 -0.953 3.145 -3.881 1.00 0.35 O ATOM 279 CB ALA A 20 -0.038 5.743 -2.181 1.00 0.36 C ATOM 0 H ALA A 20 -1.099 7.461 -3.548 1.00 0.37 H new ATOM 0 HA ALA A 20 0.453 5.227 -4.209 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.405 4.844 -1.753 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.687 6.556 -2.146 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -0.923 6.020 -1.608 1.00 0.36 H new ATOM 285 N CYS A 21 -2.670 4.548 -3.549 1.00 0.32 N ATOM 286 CA CYS A 21 -3.670 3.493 -3.585 1.00 0.42 C ATOM 287 C CYS A 21 -3.892 2.976 -5.012 1.00 0.47 C ATOM 288 O CYS A 21 -4.422 1.883 -5.205 1.00 0.59 O ATOM 289 CB CYS A 21 -4.977 3.982 -2.957 1.00 0.53 C ATOM 290 SG CYS A 21 -4.916 4.114 -1.152 1.00 0.64 S ATOM 0 H CYS A 21 -3.048 5.484 -3.404 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.301 2.653 -2.997 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.228 4.957 -3.375 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.780 3.300 -3.235 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.113 4.329 -0.692 1.00 0.64 H new ATOM 295 N GLN A 22 -3.479 3.762 -6.006 1.00 0.49 N ATOM 296 CA GLN A 22 -3.526 3.330 -7.402 1.00 0.62 C ATOM 297 C GLN A 22 -2.297 2.499 -7.716 1.00 0.56 C ATOM 298 O GLN A 22 -2.318 1.620 -8.578 1.00 0.63 O ATOM 299 CB GLN A 22 -3.566 4.527 -8.353 1.00 0.78 C ATOM 300 CG GLN A 22 -4.816 5.382 -8.248 1.00 0.91 C ATOM 301 CD GLN A 22 -4.746 6.596 -9.153 1.00 1.45 C ATOM 302 OE1 GLN A 22 -4.112 6.563 -10.208 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.385 7.681 -8.746 1.00 1.87 N ATOM 0 H GLN A 22 -3.108 4.702 -5.870 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.433 2.741 -7.542 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.696 5.155 -8.161 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.477 4.163 -9.377 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.689 4.784 -8.510 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.949 5.706 -7.216 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.900 7.670 -7.866 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.363 8.529 -9.313 1.00 1.87 H new ATOM 312 N VAL A 23 -1.227 2.802 -7.007 1.00 0.48 N ATOM 313 CA VAL A 23 0.025 2.088 -7.141 1.00 0.48 C ATOM 314 C VAL A 23 -0.112 0.713 -6.497 1.00 0.49 C ATOM 315 O VAL A 23 -0.809 0.565 -5.497 1.00 0.85 O ATOM 316 CB VAL A 23 1.161 2.894 -6.473 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.504 2.201 -6.607 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.222 4.292 -7.066 1.00 0.55 C ATOM 0 H VAL A 23 -1.203 3.554 -6.319 1.00 0.48 H new ATOM 0 HA VAL A 23 0.269 1.962 -8.196 1.00 0.48 H new ATOM 0 HB VAL A 23 0.939 2.963 -5.408 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.274 2.802 -6.123 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.457 1.221 -6.132 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.748 2.081 -7.663 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.025 4.854 -6.590 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.411 4.225 -8.137 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.273 4.801 -6.896 1.00 0.55 H new ATOM 328 N THR A 24 0.507 -0.294 -7.090 1.00 0.51 N ATOM 329 CA THR A 24 0.384 -1.654 -6.587 1.00 0.58 C ATOM 330 C THR A 24 1.754 -2.315 -6.421 1.00 0.54 C ATOM 331 O THR A 24 1.874 -3.385 -5.821 1.00 0.65 O ATOM 332 CB THR A 24 -0.520 -2.505 -7.513 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.615 -3.852 -7.032 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.004 -2.508 -8.945 1.00 1.29 C ATOM 0 H THR A 24 1.097 -0.198 -7.916 1.00 0.51 H new ATOM 0 HA THR A 24 -0.083 -1.599 -5.603 1.00 0.58 H new ATOM 0 HB THR A 24 -1.511 -2.051 -7.504 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.195 -4.078 -6.529 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.662 -3.114 -9.568 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.017 -1.487 -9.326 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.003 -2.925 -8.968 1.00 1.29 H new ATOM 342 N GLU A 25 2.793 -1.661 -6.927 1.00 0.52 N ATOM 343 CA GLU A 25 4.147 -2.191 -6.832 1.00 0.58 C ATOM 344 C GLU A 25 5.069 -1.177 -6.173 1.00 0.53 C ATOM 345 O GLU A 25 4.644 -0.077 -5.816 1.00 0.61 O ATOM 346 CB GLU A 25 4.684 -2.547 -8.219 1.00 0.75 C ATOM 347 CG GLU A 25 3.845 -3.576 -8.955 1.00 0.99 C ATOM 348 CD GLU A 25 4.415 -3.926 -10.311 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.228 -3.138 -11.264 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.048 -4.991 -10.438 1.00 1.72 O ATOM 0 H GLU A 25 2.723 -0.764 -7.407 1.00 0.52 H new ATOM 0 HA GLU A 25 4.115 -3.094 -6.222 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.740 -1.640 -8.821 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.701 -2.926 -8.118 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.773 -4.480 -8.351 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.832 -3.193 -9.078 1.00 0.99 H new ATOM 357 N ASP A 26 6.326 -1.559 -6.000 1.00 0.52 N ATOM 358 CA ASP A 26 7.338 -0.652 -5.477 1.00 0.58 C ATOM 359 C ASP A 26 7.580 0.486 -6.465 1.00 0.47 C ATOM 360 O ASP A 26 8.075 0.273 -7.568 1.00 0.51 O ATOM 361 CB ASP A 26 8.647 -1.401 -5.174 1.00 0.76 C ATOM 362 CG ASP A 26 9.189 -2.179 -6.360 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.705 -3.302 -6.615 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.097 -1.668 -7.046 1.00 1.08 O ATOM 0 H ASP A 26 6.671 -2.495 -6.215 1.00 0.52 H new ATOM 0 HA ASP A 26 6.974 -0.230 -4.540 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.399 -0.683 -4.846 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.479 -2.088 -4.345 1.00 0.76 H new ATOM 369 N CYS A 27 7.183 1.696 -6.074 1.00 0.45 N ATOM 370 CA CYS A 27 7.316 2.861 -6.943 1.00 0.51 C ATOM 371 C CYS A 27 8.778 3.143 -7.307 1.00 0.52 C ATOM 372 O CYS A 27 9.062 3.791 -8.312 1.00 0.64 O ATOM 373 CB CYS A 27 6.693 4.101 -6.292 1.00 0.60 C ATOM 374 SG CYS A 27 7.769 4.961 -5.118 1.00 0.99 S ATOM 0 H CYS A 27 6.768 1.894 -5.163 1.00 0.45 H new ATOM 0 HA CYS A 27 6.779 2.632 -7.864 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.403 4.800 -7.077 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.780 3.804 -5.776 1.00 0.60 H new ATOM 0 HG CYS A 27 8.477 4.091 -4.461 1.00 0.99 H new ATOM 379 N GLY A 28 9.700 2.659 -6.478 1.00 0.47 N ATOM 380 CA GLY A 28 11.115 2.875 -6.726 1.00 0.61 C ATOM 381 C GLY A 28 11.578 4.268 -6.341 1.00 0.70 C ATOM 382 O GLY A 28 12.679 4.676 -6.701 1.00 0.88 O ATOM 0 H GLY A 28 9.491 2.120 -5.637 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.693 2.139 -6.167 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.323 2.708 -7.783 1.00 0.61 H new ATOM 386 N ALA A 29 10.744 5.005 -5.618 1.00 0.65 N ATOM 387 CA ALA A 29 11.101 6.358 -5.206 1.00 0.81 C ATOM 388 C ALA A 29 11.086 6.536 -3.685 1.00 0.73 C ATOM 389 O ALA A 29 11.194 7.658 -3.195 1.00 0.96 O ATOM 390 CB ALA A 29 10.176 7.368 -5.866 1.00 1.05 C ATOM 0 H ALA A 29 9.824 4.693 -5.307 1.00 0.65 H new ATOM 0 HA ALA A 29 12.126 6.532 -5.534 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.452 8.374 -5.551 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.265 7.290 -6.949 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.146 7.165 -5.571 1.00 1.05 H new ATOM 396 N CYS A 30 10.942 5.447 -2.932 1.00 0.53 N ATOM 397 CA CYS A 30 11.066 5.527 -1.480 1.00 0.54 C ATOM 398 C CYS A 30 12.377 4.878 -1.077 1.00 0.47 C ATOM 399 O CYS A 30 12.743 3.850 -1.642 1.00 0.45 O ATOM 400 CB CYS A 30 9.924 4.793 -0.773 1.00 0.67 C ATOM 401 SG CYS A 30 8.278 5.121 -1.426 1.00 0.78 S ATOM 0 H CYS A 30 10.743 4.515 -3.296 1.00 0.53 H new ATOM 0 HA CYS A 30 11.030 6.577 -1.188 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.113 3.721 -0.830 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.939 5.063 0.283 1.00 0.67 H new ATOM 0 HG CYS A 30 8.316 5.105 -2.725 1.00 0.78 H new ATOM 406 N SER A 31 13.069 5.463 -0.105 1.00 0.63 N ATOM 407 CA SER A 31 14.293 4.873 0.435 1.00 0.74 C ATOM 408 C SER A 31 14.051 3.415 0.823 1.00 0.66 C ATOM 409 O SER A 31 14.952 2.580 0.753 1.00 0.74 O ATOM 410 CB SER A 31 14.772 5.674 1.650 1.00 1.00 C ATOM 411 OG SER A 31 15.964 5.130 2.198 1.00 1.64 O ATOM 0 H SER A 31 12.804 6.348 0.327 1.00 0.63 H new ATOM 0 HA SER A 31 15.066 4.905 -0.332 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.945 6.710 1.358 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.992 5.683 2.411 1.00 1.00 H new ATOM 0 HG SER A 31 16.243 5.665 2.970 1.00 1.64 H new ATOM 417 N THR A 32 12.818 3.124 1.216 1.00 0.59 N ATOM 418 CA THR A 32 12.432 1.783 1.604 1.00 0.62 C ATOM 419 C THR A 32 12.234 0.879 0.380 1.00 0.56 C ATOM 420 O THR A 32 12.849 -0.178 0.279 1.00 0.69 O ATOM 421 CB THR A 32 11.132 1.823 2.422 1.00 0.69 C ATOM 422 OG1 THR A 32 11.141 2.968 3.282 1.00 1.07 O ATOM 423 CG2 THR A 32 10.980 0.568 3.258 1.00 0.90 C ATOM 0 H THR A 32 12.065 3.809 1.273 1.00 0.59 H new ATOM 0 HA THR A 32 13.238 1.370 2.211 1.00 0.62 H new ATOM 0 HB THR A 32 10.292 1.884 1.730 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.311 2.993 3.802 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.052 0.620 3.828 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.956 -0.304 2.604 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.823 0.484 3.944 1.00 0.90 H new ATOM 431 N CYS A 33 11.383 1.302 -0.556 1.00 0.43 N ATOM 432 CA CYS A 33 11.055 0.463 -1.710 1.00 0.53 C ATOM 433 C CYS A 33 12.223 0.376 -2.699 1.00 0.58 C ATOM 434 O CYS A 33 12.156 -0.355 -3.683 1.00 0.70 O ATOM 435 CB CYS A 33 9.772 0.945 -2.410 1.00 0.63 C ATOM 436 SG CYS A 33 9.928 2.463 -3.373 1.00 0.62 S ATOM 0 H CYS A 33 10.914 2.208 -0.540 1.00 0.43 H new ATOM 0 HA CYS A 33 10.870 -0.543 -1.332 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.421 0.152 -3.070 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.002 1.094 -1.653 1.00 0.63 H new ATOM 0 HG CYS A 33 9.218 3.402 -2.821 1.00 0.62 H new ATOM 441 N LEU A 34 13.292 1.125 -2.434 1.00 0.55 N ATOM 442 CA LEU A 34 14.493 1.082 -3.266 1.00 0.69 C ATOM 443 C LEU A 34 15.327 -0.159 -2.972 1.00 0.81 C ATOM 444 O LEU A 34 16.367 -0.384 -3.596 1.00 0.97 O ATOM 445 CB LEU A 34 15.338 2.342 -3.061 1.00 0.69 C ATOM 446 CG LEU A 34 14.866 3.576 -3.829 1.00 0.78 C ATOM 447 CD1 LEU A 34 15.600 4.818 -3.349 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.086 3.382 -5.321 1.00 1.14 C ATOM 0 H LEU A 34 13.351 1.771 -1.647 1.00 0.55 H new ATOM 0 HA LEU A 34 14.171 1.038 -4.306 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.354 2.580 -1.997 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.365 2.123 -3.354 1.00 0.69 H new ATOM 0 HG LEU A 34 13.800 3.711 -3.644 1.00 0.78 H new ATOM 0 HD11 LEU A 34 15.250 5.686 -3.908 1.00 1.09 H new ATOM 0 HD12 LEU A 34 15.406 4.968 -2.287 1.00 1.09 H new ATOM 0 HD13 LEU A 34 16.671 4.692 -3.508 1.00 1.09 H new ATOM 0 HD21 LEU A 34 14.746 4.268 -5.857 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.147 3.226 -5.515 1.00 1.14 H new ATOM 0 HD23 LEU A 34 14.523 2.513 -5.662 1.00 1.14 H new ATOM 460 N LEU A 35 14.875 -0.957 -2.016 1.00 0.82 N ATOM 461 CA LEU A 35 15.548 -2.199 -1.682 1.00 1.01 C ATOM 462 C LEU A 35 15.241 -3.260 -2.733 1.00 1.17 C ATOM 463 O LEU A 35 16.158 -3.899 -3.246 1.00 1.41 O ATOM 464 CB LEU A 35 15.116 -2.682 -0.296 1.00 1.08 C ATOM 465 CG LEU A 35 15.517 -1.768 0.866 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.862 -2.230 2.158 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.028 -1.744 1.024 1.00 1.20 C ATOM 0 H LEU A 35 14.043 -0.764 -1.458 1.00 0.82 H new ATOM 0 HA LEU A 35 16.623 -2.022 -1.667 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.032 -2.797 -0.290 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.542 -3.670 -0.124 1.00 1.08 H new ATOM 0 HG LEU A 35 15.172 -0.758 0.643 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.158 -1.569 2.973 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.778 -2.204 2.046 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.180 -3.248 2.383 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.297 -1.090 1.854 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.389 -2.753 1.225 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.484 -1.372 0.106 1.00 1.20 H new ATOM 653 N LYS A 48 8.075 -1.372 3.138 1.00 0.93 N ATOM 654 CA LYS A 48 6.825 -0.862 2.608 1.00 0.80 C ATOM 655 C LYS A 48 7.024 0.445 1.853 1.00 0.65 C ATOM 656 O LYS A 48 7.398 1.471 2.428 1.00 0.71 O ATOM 657 CB LYS A 48 5.808 -0.676 3.734 1.00 1.03 C ATOM 658 CG LYS A 48 5.465 -1.969 4.460 1.00 1.44 C ATOM 659 CD LYS A 48 4.924 -3.021 3.504 1.00 1.97 C ATOM 660 CE LYS A 48 4.577 -4.307 4.233 1.00 2.35 C ATOM 661 NZ LYS A 48 4.071 -5.354 3.308 1.00 2.76 N ATOM 0 HA LYS A 48 6.442 -1.597 1.899 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.201 0.042 4.453 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.895 -0.247 3.321 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.354 -2.353 4.960 1.00 1.44 H new ATOM 0 HG3 LYS A 48 4.726 -1.767 5.235 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.037 -2.636 3.001 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.664 -3.228 2.731 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.460 -4.679 4.752 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.824 -4.100 4.993 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.846 -6.214 3.847 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.213 -5.011 2.831 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.799 -5.571 2.598 1.00 2.76 H new ATOM 675 N CYS A 49 6.811 0.375 0.548 1.00 0.54 N ATOM 676 CA CYS A 49 6.774 1.545 -0.308 1.00 0.48 C ATOM 677 C CYS A 49 5.753 2.550 0.228 1.00 0.49 C ATOM 678 O CYS A 49 4.584 2.217 0.416 1.00 0.51 O ATOM 679 CB CYS A 49 6.416 1.102 -1.735 1.00 0.45 C ATOM 680 SG CYS A 49 6.135 2.433 -2.924 1.00 0.57 S ATOM 0 H CYS A 49 6.658 -0.503 0.052 1.00 0.54 H new ATOM 0 HA CYS A 49 7.749 2.033 -0.321 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.219 0.468 -2.111 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.518 0.485 -1.689 1.00 0.45 H new ATOM 0 HG CYS A 49 6.811 3.484 -2.567 1.00 0.57 H new ATOM 685 N GLU A 50 6.200 3.777 0.485 1.00 0.56 N ATOM 686 CA GLU A 50 5.321 4.811 1.021 1.00 0.66 C ATOM 687 C GLU A 50 4.261 5.203 0.002 1.00 0.61 C ATOM 688 O GLU A 50 3.271 5.848 0.335 1.00 0.71 O ATOM 689 CB GLU A 50 6.126 6.041 1.435 1.00 0.83 C ATOM 690 CG GLU A 50 7.211 5.740 2.452 1.00 0.95 C ATOM 691 CD GLU A 50 7.832 6.992 3.027 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.747 7.555 2.393 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.410 7.414 4.127 1.00 1.80 O ATOM 0 H GLU A 50 7.162 4.078 0.331 1.00 0.56 H new ATOM 0 HA GLU A 50 4.823 4.404 1.901 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.582 6.482 0.549 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.448 6.787 1.849 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.790 5.143 3.261 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.987 5.137 1.982 1.00 0.95 H new ATOM 700 N ARG A 51 4.477 4.821 -1.244 1.00 0.56 N ATOM 701 CA ARG A 51 3.506 5.068 -2.295 1.00 0.61 C ATOM 702 C ARG A 51 2.635 3.832 -2.497 1.00 0.53 C ATOM 703 O ARG A 51 2.164 3.559 -3.595 1.00 0.65 O ATOM 704 CB ARG A 51 4.207 5.466 -3.593 1.00 0.74 C ATOM 705 CG ARG A 51 5.150 6.659 -3.449 1.00 0.90 C ATOM 706 CD ARG A 51 4.424 7.947 -3.064 1.00 1.18 C ATOM 707 NE ARG A 51 4.048 7.983 -1.646 1.00 1.63 N ATOM 708 CZ ARG A 51 4.196 9.051 -0.861 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.699 10.180 -1.350 1.00 2.32 N ATOM 710 NH2 ARG A 51 3.829 8.989 0.415 1.00 3.10 N ATOM 0 H ARG A 51 5.320 4.337 -1.554 1.00 0.56 H new ATOM 0 HA ARG A 51 2.865 5.898 -1.998 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.773 4.612 -3.965 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.453 5.701 -4.344 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.902 6.432 -2.694 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.679 6.813 -4.389 1.00 0.90 H new ATOM 0 HD2 ARG A 51 5.064 8.801 -3.288 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.528 8.051 -3.676 1.00 1.18 H new ATOM 0 HE ARG A 51 3.649 7.139 -1.235 1.00 1.63 H new ATOM 0 HH11 ARG A 51 4.974 10.233 -2.331 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.810 10.993 -0.745 1.00 2.32 H new ATOM 0 HH21 ARG A 51 3.436 8.126 0.791 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.941 9.804 1.018 1.00 3.10 H new ATOM 724 N ARG A 52 2.452 3.082 -1.422 1.00 0.44 N ATOM 725 CA ARG A 52 1.539 1.949 -1.413 1.00 0.47 C ATOM 726 C ARG A 52 0.446 2.169 -0.384 1.00 0.47 C ATOM 727 O ARG A 52 -0.737 1.959 -0.652 1.00 0.63 O ATOM 728 CB ARG A 52 2.294 0.648 -1.122 1.00 0.55 C ATOM 729 CG ARG A 52 2.794 -0.058 -2.371 1.00 0.65 C ATOM 730 CD ARG A 52 1.743 -1.008 -2.924 1.00 0.85 C ATOM 731 NE ARG A 52 0.433 -0.372 -3.062 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.728 -0.987 -2.836 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.750 -2.263 -2.472 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.864 -0.319 -2.978 1.00 1.74 N ATOM 0 H ARG A 52 2.930 3.240 -0.535 1.00 0.44 H new ATOM 0 HA ARG A 52 1.082 1.864 -2.399 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.143 0.868 -0.475 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.639 -0.027 -0.571 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.056 0.680 -3.129 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.703 -0.613 -2.139 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.068 -1.379 -3.896 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.656 -1.873 -2.266 1.00 0.85 H new ATOM 0 HE ARG A 52 0.406 0.606 -3.350 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.124 -2.778 -2.364 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.641 -2.729 -2.300 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.847 0.661 -3.259 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.755 -0.785 -2.806 1.00 1.74 H new ATOM 748 N ARG A 53 0.854 2.607 0.793 1.00 0.47 N ATOM 749 CA ARG A 53 -0.084 2.941 1.852 1.00 0.53 C ATOM 750 C ARG A 53 -0.722 4.294 1.572 1.00 0.44 C ATOM 751 O ARG A 53 -0.062 5.218 1.086 1.00 0.45 O ATOM 752 CB ARG A 53 0.618 2.951 3.213 1.00 0.68 C ATOM 753 CG ARG A 53 1.782 3.925 3.302 1.00 1.16 C ATOM 754 CD ARG A 53 2.388 3.938 4.695 1.00 1.17 C ATOM 755 NE ARG A 53 1.438 4.414 5.702 1.00 1.68 N ATOM 756 CZ ARG A 53 1.142 3.754 6.823 1.00 2.02 C ATOM 757 NH1 ARG A 53 1.703 2.577 7.076 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.284 4.269 7.693 1.00 2.90 N ATOM 0 H ARG A 53 1.834 2.741 1.042 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.865 2.181 1.879 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.111 3.200 3.984 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.981 1.946 3.430 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.545 3.650 2.574 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.441 4.927 3.043 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.719 2.933 4.956 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.272 4.576 4.700 1.00 1.17 H new ATOM 0 HE ARG A 53 0.973 5.307 5.536 1.00 1.68 H new ATOM 0 HH11 ARG A 53 2.364 2.174 6.412 1.00 1.82 H new ATOM 0 HH12 ARG A 53 1.473 2.077 7.935 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -0.152 5.172 7.506 1.00 2.90 H new ATOM 0 HH22 ARG A 53 0.060 3.762 8.549 1.00 2.90 H new ATOM 772 N CYS A 54 -2.014 4.382 1.859 1.00 0.46 N ATOM 773 CA CYS A 54 -2.800 5.576 1.584 1.00 0.46 C ATOM 774 C CYS A 54 -2.148 6.832 2.154 1.00 0.52 C ATOM 775 O CYS A 54 -1.469 6.786 3.182 1.00 0.69 O ATOM 776 CB CYS A 54 -4.205 5.418 2.148 1.00 0.59 C ATOM 777 SG CYS A 54 -5.376 6.633 1.509 1.00 0.64 S ATOM 0 H CYS A 54 -2.547 3.626 2.290 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.851 5.693 0.502 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.570 4.417 1.918 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.164 5.501 3.234 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.456 6.028 1.113 1.00 0.64 H new ATOM 782 N LEU A 55 -2.390 7.953 1.489 1.00 0.51 N ATOM 783 CA LEU A 55 -1.799 9.224 1.876 1.00 0.64 C ATOM 784 C LEU A 55 -2.497 9.787 3.109 1.00 0.78 C ATOM 785 O LEU A 55 -1.888 9.923 4.167 1.00 0.97 O ATOM 786 CB LEU A 55 -1.882 10.234 0.719 1.00 0.72 C ATOM 787 CG LEU A 55 -1.002 9.941 -0.504 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.421 9.605 -0.085 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.596 8.829 -1.354 1.00 1.07 C ATOM 0 H LEU A 55 -2.998 8.006 0.671 1.00 0.51 H new ATOM 0 HA LEU A 55 -0.750 9.050 2.116 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.919 10.291 0.388 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.616 11.218 1.104 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.968 10.844 -1.113 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.023 9.402 -0.971 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.849 10.447 0.459 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.413 8.725 0.558 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.951 8.644 -2.213 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.678 7.920 -0.758 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.586 9.125 -1.701 1.00 1.07 H new ATOM 801 N ARG A 56 -3.780 10.097 2.975 1.00 0.86 N ATOM 802 CA ARG A 56 -4.542 10.668 4.080 1.00 1.10 C ATOM 803 C ARG A 56 -5.416 9.610 4.741 1.00 1.27 C ATOM 804 O ARG A 56 -6.074 9.870 5.748 1.00 1.87 O ATOM 805 CB ARG A 56 -5.415 11.822 3.589 1.00 1.24 C ATOM 806 CG ARG A 56 -4.630 12.971 2.983 1.00 1.28 C ATOM 807 CD ARG A 56 -5.561 14.011 2.383 1.00 1.54 C ATOM 808 NE ARG A 56 -6.388 13.444 1.317 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.677 13.728 1.138 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.298 14.571 1.954 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.348 13.164 0.143 1.00 3.38 N ATOM 0 H ARG A 56 -4.314 9.964 2.116 1.00 0.86 H new ATOM 0 HA ARG A 56 -3.832 11.045 4.816 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.117 11.443 2.847 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -6.006 12.199 4.424 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -4.007 13.434 3.748 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -3.959 12.591 2.213 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.203 14.419 3.164 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -4.974 14.840 1.987 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.949 12.789 0.670 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -7.788 15.005 2.723 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.285 14.785 1.812 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -7.877 12.513 -0.485 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -9.335 13.381 0.006 1.00 3.38 H new ATOM 825 N ILE A 57 -5.389 8.411 4.160 1.00 1.08 N ATOM 826 CA ILE A 57 -6.235 7.304 4.581 1.00 1.25 C ATOM 827 C ILE A 57 -7.709 7.714 4.554 1.00 1.56 C ATOM 828 O ILE A 57 -8.344 7.918 5.588 1.00 1.90 O ATOM 829 CB ILE A 57 -5.826 6.792 5.974 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.355 6.362 5.967 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.715 5.629 6.412 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.838 5.928 7.323 1.00 2.03 C ATOM 0 H ILE A 57 -4.774 8.183 3.379 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.098 6.484 3.876 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.955 7.605 6.688 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.230 5.541 5.261 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -3.746 7.190 5.604 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.405 5.286 7.399 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.753 5.959 6.452 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.622 4.811 5.698 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.791 5.639 7.237 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.930 6.754 8.029 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.421 5.079 7.680 1.00 2.03 H new