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 -39:sc= 0.853 USER MOD Set 1.2: A 30 CYS SG : rot -33:sc= 1.18 USER MOD Set 1.3: A 33 CYS SG : rot -21:sc= 1.28 USER MOD Set 1.4: A 49 CYS SG : rot 35:sc= 0.874 USER MOD Set 2.1: A 15 CYS SG : rot -26:sc= 1.6 USER MOD Set 2.2: A 18 CYS SG : rot -123:sc= 0.854 USER MOD Set 2.3: A 21 CYS SG : rot 88:sc= 1.48 USER MOD Set 2.4: A 54 CYS SG : rot 145:sc= 0.912 USER MOD Single : A 22 GLN : amide:sc= 0.241 K(o=0.24,f=-0.75) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0108 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 -8.017 4.174 1.203 1.00 1.51 N ATOM 224 CA CYS A 15 -9.087 5.088 0.803 1.00 1.58 C ATOM 225 C CYS A 15 -9.595 4.831 -0.621 1.00 1.54 C ATOM 226 O CYS A 15 -10.768 5.057 -0.921 1.00 1.81 O ATOM 227 CB CYS A 15 -8.597 6.533 0.912 1.00 1.49 C ATOM 228 SG CYS A 15 -7.382 6.996 -0.345 1.00 1.54 S ATOM 0 HA CYS A 15 -9.923 4.911 1.480 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.454 7.203 0.838 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.159 6.684 1.899 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.753 5.934 -0.752 1.00 1.54 H new ATOM 233 N GLY A 16 -8.710 4.373 -1.499 1.00 1.34 N ATOM 234 CA GLY A 16 -9.084 4.163 -2.885 1.00 1.36 C ATOM 235 C GLY A 16 -8.970 5.417 -3.738 1.00 1.23 C ATOM 236 O GLY A 16 -9.175 5.358 -4.948 1.00 1.31 O ATOM 0 H GLY A 16 -7.741 4.144 -1.276 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.451 3.384 -3.310 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.110 3.797 -2.925 1.00 1.36 H new ATOM 240 N GLU A 17 -8.644 6.551 -3.123 1.00 1.13 N ATOM 241 CA GLU A 17 -8.602 7.820 -3.851 1.00 1.11 C ATOM 242 C GLU A 17 -7.196 8.428 -3.901 1.00 0.93 C ATOM 243 O GLU A 17 -6.903 9.234 -4.781 1.00 0.95 O ATOM 244 CB GLU A 17 -9.574 8.820 -3.224 1.00 1.32 C ATOM 245 CG GLU A 17 -11.025 8.370 -3.280 1.00 1.55 C ATOM 246 CD GLU A 17 -11.968 9.379 -2.660 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.978 9.494 -1.419 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.698 10.064 -3.413 1.00 2.12 O ATOM 0 H GLU A 17 -8.407 6.620 -2.133 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.899 7.605 -4.877 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.293 8.985 -2.184 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.479 9.778 -3.736 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.310 8.201 -4.318 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.127 7.416 -2.762 1.00 1.55 H new ATOM 255 N CYS A 18 -6.329 8.055 -2.965 1.00 0.84 N ATOM 256 CA CYS A 18 -4.973 8.604 -2.947 1.00 0.76 C ATOM 257 C CYS A 18 -4.086 7.855 -3.931 1.00 0.59 C ATOM 258 O CYS A 18 -4.416 6.735 -4.331 1.00 0.55 O ATOM 259 CB CYS A 18 -4.350 8.542 -1.545 1.00 0.84 C ATOM 260 SG CYS A 18 -3.746 6.904 -1.055 1.00 1.26 S ATOM 0 H CYS A 18 -6.533 7.388 -2.221 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.044 9.651 -3.240 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.521 9.248 -1.499 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.092 8.873 -0.818 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.324 6.541 0.051 1.00 1.26 H new ATOM 265 N ALA A 19 -2.973 8.477 -4.307 1.00 0.62 N ATOM 266 CA ALA A 19 -2.024 7.897 -5.253 1.00 0.59 C ATOM 267 C ALA A 19 -1.721 6.437 -4.934 1.00 0.46 C ATOM 268 O ALA A 19 -1.946 5.559 -5.764 1.00 0.49 O ATOM 269 CB ALA A 19 -0.738 8.707 -5.259 1.00 0.74 C ATOM 0 H ALA A 19 -2.703 9.399 -3.964 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.482 7.929 -6.242 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.035 8.268 -5.967 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.956 9.734 -5.553 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.299 8.701 -4.261 1.00 0.74 H new ATOM 275 N ALA A 20 -1.242 6.190 -3.713 1.00 0.37 N ATOM 276 CA ALA A 20 -0.840 4.850 -3.278 1.00 0.32 C ATOM 277 C ALA A 20 -1.927 3.806 -3.527 1.00 0.29 C ATOM 278 O ALA A 20 -1.627 2.654 -3.836 1.00 0.35 O ATOM 279 CB ALA A 20 -0.475 4.868 -1.804 1.00 0.36 C ATOM 0 H ALA A 20 -1.122 6.910 -3.000 1.00 0.37 H new ATOM 0 HA ALA A 20 0.028 4.567 -3.873 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.178 3.867 -1.491 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.352 5.560 -1.642 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.337 5.190 -1.220 1.00 0.36 H new ATOM 285 N CYS A 21 -3.183 4.215 -3.404 1.00 0.32 N ATOM 286 CA CYS A 21 -4.307 3.300 -3.568 1.00 0.42 C ATOM 287 C CYS A 21 -4.518 2.908 -5.030 1.00 0.47 C ATOM 288 O CYS A 21 -5.067 1.845 -5.321 1.00 0.59 O ATOM 289 CB CYS A 21 -5.582 3.919 -3.002 1.00 0.53 C ATOM 290 SG CYS A 21 -5.759 3.724 -1.214 1.00 0.64 S ATOM 0 H CYS A 21 -3.450 5.176 -3.191 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.070 2.392 -3.014 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.597 4.981 -3.245 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.443 3.467 -3.494 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.172 4.714 -0.609 1.00 0.64 H new ATOM 295 N GLN A 22 -4.097 3.769 -5.942 1.00 0.49 N ATOM 296 CA GLN A 22 -4.235 3.498 -7.366 1.00 0.62 C ATOM 297 C GLN A 22 -2.992 2.803 -7.905 1.00 0.56 C ATOM 298 O GLN A 22 -2.994 2.262 -9.011 1.00 0.63 O ATOM 299 CB GLN A 22 -4.487 4.795 -8.132 1.00 0.78 C ATOM 300 CG GLN A 22 -5.827 5.436 -7.817 1.00 0.91 C ATOM 301 CD GLN A 22 -6.997 4.547 -8.195 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.913 3.752 -9.132 1.00 2.02 O ATOM 303 NE2 GLN A 22 -8.097 4.678 -7.475 1.00 1.87 N ATOM 0 H GLN A 22 -3.656 4.662 -5.723 1.00 0.49 H new ATOM 0 HA GLN A 22 -5.089 2.835 -7.506 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.691 5.504 -7.902 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.433 4.592 -9.202 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.876 5.664 -6.752 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.907 6.384 -8.350 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -8.127 5.348 -6.707 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -8.916 4.109 -7.688 1.00 1.87 H new ATOM 312 N VAL A 23 -1.934 2.822 -7.112 1.00 0.48 N ATOM 313 CA VAL A 23 -0.669 2.221 -7.496 1.00 0.48 C ATOM 314 C VAL A 23 -0.746 0.699 -7.413 1.00 0.49 C ATOM 315 O VAL A 23 -1.356 0.150 -6.497 1.00 0.85 O ATOM 316 CB VAL A 23 0.472 2.738 -6.594 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.785 2.048 -6.916 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.622 4.242 -6.741 1.00 0.55 C ATOM 0 H VAL A 23 -1.928 3.253 -6.187 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.461 2.505 -8.528 1.00 0.48 H new ATOM 0 HB VAL A 23 0.212 2.506 -5.561 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.568 2.434 -6.264 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.680 0.974 -6.760 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.051 2.239 -7.956 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.430 4.592 -6.099 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.852 4.485 -7.778 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.308 4.730 -6.451 1.00 0.55 H new ATOM 328 N THR A 24 -0.151 0.025 -8.387 1.00 0.51 N ATOM 329 CA THR A 24 -0.142 -1.428 -8.415 1.00 0.58 C ATOM 330 C THR A 24 1.203 -1.984 -7.948 1.00 0.54 C ATOM 331 O THR A 24 1.257 -2.949 -7.185 1.00 0.65 O ATOM 332 CB THR A 24 -0.448 -1.943 -9.831 1.00 0.73 C ATOM 333 OG1 THR A 24 0.326 -1.209 -10.790 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.931 -1.805 -10.151 1.00 1.29 C ATOM 0 H THR A 24 0.333 0.464 -9.170 1.00 0.51 H new ATOM 0 HA THR A 24 -0.917 -1.774 -7.731 1.00 0.58 H new ATOM 0 HB THR A 24 -0.183 -2.999 -9.879 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.130 -1.541 -11.691 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.122 -2.176 -11.158 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.513 -2.384 -9.434 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.220 -0.756 -10.090 1.00 1.29 H new ATOM 342 N GLU A 25 2.285 -1.367 -8.405 1.00 0.52 N ATOM 343 CA GLU A 25 3.630 -1.797 -8.034 1.00 0.58 C ATOM 344 C GLU A 25 4.362 -0.654 -7.356 1.00 0.53 C ATOM 345 O GLU A 25 4.207 0.503 -7.747 1.00 0.61 O ATOM 346 CB GLU A 25 4.418 -2.214 -9.269 1.00 0.75 C ATOM 347 CG GLU A 25 3.589 -2.938 -10.314 1.00 0.99 C ATOM 348 CD GLU A 25 4.354 -3.177 -11.594 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.375 -2.269 -12.455 1.00 1.88 O ATOM 350 OE2 GLU A 25 4.932 -4.273 -11.750 1.00 1.72 O ATOM 0 H GLU A 25 2.259 -0.565 -9.035 1.00 0.52 H new ATOM 0 HA GLU A 25 3.544 -2.646 -7.356 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.861 -1.327 -9.722 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.241 -2.859 -8.962 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.255 -3.894 -9.910 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.695 -2.354 -10.532 1.00 0.99 H new ATOM 357 N ASP A 26 5.164 -0.974 -6.353 1.00 0.52 N ATOM 358 CA ASP A 26 5.894 0.048 -5.618 1.00 0.58 C ATOM 359 C ASP A 26 6.944 0.697 -6.518 1.00 0.47 C ATOM 360 O ASP A 26 7.377 0.117 -7.517 1.00 0.51 O ATOM 361 CB ASP A 26 6.561 -0.540 -4.376 1.00 0.76 C ATOM 362 CG ASP A 26 7.979 -1.002 -4.622 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.153 -2.165 -5.035 1.00 0.86 O ATOM 364 OD2 ASP A 26 8.918 -0.211 -4.404 1.00 1.08 O ATOM 0 H ASP A 26 5.326 -1.928 -6.030 1.00 0.52 H new ATOM 0 HA ASP A 26 5.181 0.807 -5.296 1.00 0.58 H new ATOM 0 HB2 ASP A 26 6.562 0.209 -3.584 1.00 0.76 H new ATOM 0 HB3 ASP A 26 5.969 -1.382 -4.018 1.00 0.76 H new ATOM 369 N CYS A 27 7.337 1.912 -6.145 1.00 0.45 N ATOM 370 CA CYS A 27 8.174 2.760 -6.978 1.00 0.51 C ATOM 371 C CYS A 27 9.572 2.180 -7.210 1.00 0.52 C ATOM 372 O CYS A 27 10.201 2.460 -8.229 1.00 0.64 O ATOM 373 CB CYS A 27 8.291 4.154 -6.359 1.00 0.60 C ATOM 374 SG CYS A 27 9.706 4.369 -5.251 1.00 0.99 S ATOM 0 H CYS A 27 7.081 2.334 -5.253 1.00 0.45 H new ATOM 0 HA CYS A 27 7.687 2.820 -7.951 1.00 0.51 H new ATOM 0 HB2 CYS A 27 8.359 4.889 -7.161 1.00 0.60 H new ATOM 0 HB3 CYS A 27 7.377 4.370 -5.806 1.00 0.60 H new ATOM 0 HG CYS A 27 9.876 3.288 -4.549 1.00 0.99 H new ATOM 379 N GLY A 28 10.053 1.387 -6.250 1.00 0.47 N ATOM 380 CA GLY A 28 11.380 0.797 -6.339 1.00 0.61 C ATOM 381 C GLY A 28 12.523 1.805 -6.263 1.00 0.70 C ATOM 382 O GLY A 28 13.677 1.439 -6.475 1.00 0.88 O ATOM 0 H GLY A 28 9.539 1.142 -5.404 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.497 0.072 -5.534 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.458 0.247 -7.277 1.00 0.61 H new ATOM 386 N ALA A 29 12.223 3.070 -5.963 1.00 0.65 N ATOM 387 CA ALA A 29 13.254 4.108 -5.982 1.00 0.81 C ATOM 388 C ALA A 29 13.283 4.995 -4.729 1.00 0.73 C ATOM 389 O ALA A 29 14.160 5.849 -4.611 1.00 0.96 O ATOM 390 CB ALA A 29 13.086 4.970 -7.222 1.00 1.05 C ATOM 0 H ALA A 29 11.291 3.397 -5.708 1.00 0.65 H new ATOM 0 HA ALA A 29 14.210 3.585 -5.998 1.00 0.81 H new ATOM 0 HB1 ALA A 29 13.855 5.743 -7.235 1.00 1.05 H new ATOM 0 HB2 ALA A 29 13.181 4.349 -8.113 1.00 1.05 H new ATOM 0 HB3 ALA A 29 12.102 5.438 -7.209 1.00 1.05 H new ATOM 396 N CYS A 30 12.365 4.803 -3.781 1.00 0.53 N ATOM 397 CA CYS A 30 12.320 5.693 -2.620 1.00 0.54 C ATOM 398 C CYS A 30 12.947 5.011 -1.415 1.00 0.47 C ATOM 399 O CYS A 30 12.817 3.798 -1.242 1.00 0.45 O ATOM 400 CB CYS A 30 10.883 6.155 -2.323 1.00 0.67 C ATOM 401 SG CYS A 30 9.802 4.918 -1.573 1.00 0.78 S ATOM 0 H CYS A 30 11.663 4.063 -3.790 1.00 0.53 H new ATOM 0 HA CYS A 30 12.900 6.587 -2.848 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.929 7.020 -1.661 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.429 6.490 -3.255 1.00 0.67 H new ATOM 0 HG CYS A 30 10.120 3.738 -2.016 1.00 0.78 H new ATOM 406 N SER A 31 13.636 5.815 -0.602 1.00 0.63 N ATOM 407 CA SER A 31 14.476 5.331 0.498 1.00 0.74 C ATOM 408 C SER A 31 13.768 4.311 1.391 1.00 0.66 C ATOM 409 O SER A 31 14.422 3.526 2.076 1.00 0.74 O ATOM 410 CB SER A 31 14.967 6.517 1.340 1.00 1.00 C ATOM 411 OG SER A 31 15.949 6.116 2.286 1.00 1.64 O ATOM 0 H SER A 31 13.627 6.831 -0.689 1.00 0.63 H new ATOM 0 HA SER A 31 15.323 4.815 0.046 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.383 7.282 0.684 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.123 6.969 1.861 1.00 1.00 H new ATOM 0 HG SER A 31 16.241 6.895 2.804 1.00 1.64 H new ATOM 417 N THR A 32 12.442 4.320 1.387 1.00 0.59 N ATOM 418 CA THR A 32 11.681 3.380 2.190 1.00 0.62 C ATOM 419 C THR A 32 11.691 1.982 1.564 1.00 0.56 C ATOM 420 O THR A 32 12.118 1.020 2.195 1.00 0.69 O ATOM 421 CB THR A 32 10.231 3.853 2.364 1.00 0.69 C ATOM 422 OG1 THR A 32 10.206 5.261 2.628 1.00 1.07 O ATOM 423 CG2 THR A 32 9.567 3.112 3.510 1.00 0.90 C ATOM 0 H THR A 32 11.875 4.966 0.838 1.00 0.59 H new ATOM 0 HA THR A 32 12.158 3.330 3.169 1.00 0.62 H new ATOM 0 HB THR A 32 9.685 3.645 1.444 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.278 5.557 2.736 1.00 1.07 H new ATOM 0 HG21 THR A 32 8.540 3.459 3.621 1.00 0.90 H new ATOM 0 HG22 THR A 32 9.569 2.042 3.301 1.00 0.90 H new ATOM 0 HG23 THR A 32 10.115 3.302 4.433 1.00 0.90 H new ATOM 431 N CYS A 33 11.238 1.865 0.318 1.00 0.43 N ATOM 432 CA CYS A 33 11.178 0.560 -0.335 1.00 0.53 C ATOM 433 C CYS A 33 12.579 0.042 -0.674 1.00 0.58 C ATOM 434 O CYS A 33 12.761 -1.135 -0.987 1.00 0.70 O ATOM 435 CB CYS A 33 10.280 0.607 -1.578 1.00 0.63 C ATOM 436 SG CYS A 33 10.830 1.690 -2.912 1.00 0.62 S ATOM 0 H CYS A 33 10.912 2.645 -0.252 1.00 0.43 H new ATOM 0 HA CYS A 33 10.733 -0.144 0.368 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.187 -0.405 -1.973 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.283 0.921 -1.270 1.00 0.63 H new ATOM 0 HG CYS A 33 11.647 2.583 -2.437 1.00 0.62 H new ATOM 441 N LEU A 34 13.567 0.926 -0.590 1.00 0.55 N ATOM 442 CA LEU A 34 14.955 0.558 -0.843 1.00 0.69 C ATOM 443 C LEU A 34 15.569 -0.149 0.360 1.00 0.81 C ATOM 444 O LEU A 34 16.736 -0.538 0.329 1.00 0.97 O ATOM 445 CB LEU A 34 15.784 1.791 -1.216 1.00 0.69 C ATOM 446 CG LEU A 34 15.841 2.112 -2.715 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.451 2.178 -3.314 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.586 3.418 -2.948 1.00 1.14 C ATOM 0 H LEU A 34 13.431 1.907 -0.347 1.00 0.55 H new ATOM 0 HA LEU A 34 14.964 -0.136 -1.684 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.377 2.655 -0.691 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.802 1.648 -0.853 1.00 0.69 H new ATOM 0 HG LEU A 34 16.381 1.307 -3.213 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.523 2.407 -4.377 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.952 1.218 -3.183 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.876 2.957 -2.813 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.618 3.633 -4.016 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.072 4.228 -2.431 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.603 3.330 -2.564 1.00 1.14 H new ATOM 460 N LEU A 35 14.783 -0.318 1.417 1.00 0.82 N ATOM 461 CA LEU A 35 15.245 -1.038 2.595 1.00 1.01 C ATOM 462 C LEU A 35 15.262 -2.532 2.307 1.00 1.17 C ATOM 463 O LEU A 35 16.095 -3.254 2.854 1.00 1.41 O ATOM 464 CB LEU A 35 14.341 -0.748 3.795 1.00 1.08 C ATOM 465 CG LEU A 35 14.341 0.705 4.277 1.00 1.08 C ATOM 466 CD1 LEU A 35 13.336 0.891 5.404 1.00 1.26 C ATOM 467 CD2 LEU A 35 15.733 1.119 4.736 1.00 1.20 C ATOM 0 H LEU A 35 13.827 0.032 1.482 1.00 0.82 H new ATOM 0 HA LEU A 35 16.254 -0.703 2.836 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.320 -1.028 3.536 1.00 1.08 H new ATOM 0 HB3 LEU A 35 14.647 -1.388 4.623 1.00 1.08 H new ATOM 0 HG LEU A 35 14.050 1.342 3.442 1.00 1.08 H new ATOM 0 HD11 LEU A 35 13.349 1.929 5.735 1.00 1.26 H new ATOM 0 HD12 LEU A 35 12.338 0.636 5.047 1.00 1.26 H new ATOM 0 HD13 LEU A 35 13.600 0.241 6.238 1.00 1.26 H new ATOM 0 HD21 LEU A 35 15.711 2.155 5.075 1.00 1.20 H new ATOM 0 HD22 LEU A 35 16.052 0.476 5.556 1.00 1.20 H new ATOM 0 HD23 LEU A 35 16.433 1.023 3.906 1.00 1.20 H new ATOM 653 N LYS A 48 7.213 0.147 4.097 1.00 0.93 N ATOM 654 CA LYS A 48 6.474 0.069 2.847 1.00 0.80 C ATOM 655 C LYS A 48 6.717 1.304 1.992 1.00 0.65 C ATOM 656 O LYS A 48 6.765 2.425 2.501 1.00 0.71 O ATOM 657 CB LYS A 48 4.977 -0.077 3.126 1.00 1.03 C ATOM 658 CG LYS A 48 4.576 -1.438 3.673 1.00 1.44 C ATOM 659 CD LYS A 48 4.791 -2.535 2.644 1.00 1.97 C ATOM 660 CE LYS A 48 4.203 -3.857 3.106 1.00 2.35 C ATOM 661 NZ LYS A 48 4.344 -4.917 2.074 1.00 2.76 N ATOM 0 HA LYS A 48 6.827 -0.806 2.301 1.00 0.80 H new ATOM 0 HB2 LYS A 48 4.674 0.692 3.837 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.427 0.108 2.203 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.158 -1.658 4.568 1.00 1.44 H new ATOM 0 HG3 LYS A 48 3.528 -1.417 3.971 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.333 -2.243 1.699 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.858 -2.656 2.458 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.700 -4.175 4.023 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.148 -3.721 3.345 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.931 -5.803 2.428 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.849 -4.626 1.207 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.352 -5.065 1.864 1.00 2.76 H new ATOM 675 N CYS A 49 6.875 1.076 0.692 1.00 0.54 N ATOM 676 CA CYS A 49 7.046 2.140 -0.291 1.00 0.48 C ATOM 677 C CYS A 49 5.993 3.230 -0.096 1.00 0.49 C ATOM 678 O CYS A 49 4.834 2.945 0.214 1.00 0.51 O ATOM 679 CB CYS A 49 6.919 1.541 -1.697 1.00 0.45 C ATOM 680 SG CYS A 49 7.133 2.714 -3.055 1.00 0.57 S ATOM 0 H CYS A 49 6.888 0.140 0.288 1.00 0.54 H new ATOM 0 HA CYS A 49 8.030 2.590 -0.163 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.658 0.747 -1.804 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.937 1.077 -1.790 1.00 0.45 H new ATOM 0 HG CYS A 49 8.024 3.601 -2.726 1.00 0.57 H new ATOM 685 N GLU A 50 6.410 4.480 -0.284 1.00 0.56 N ATOM 686 CA GLU A 50 5.522 5.625 -0.129 1.00 0.66 C ATOM 687 C GLU A 50 4.338 5.546 -1.087 1.00 0.61 C ATOM 688 O GLU A 50 3.302 6.163 -0.855 1.00 0.71 O ATOM 689 CB GLU A 50 6.289 6.927 -0.353 1.00 0.83 C ATOM 690 CG GLU A 50 7.323 7.221 0.718 1.00 0.95 C ATOM 691 CD GLU A 50 7.916 8.606 0.577 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.351 9.555 1.157 1.00 1.80 O ATOM 693 OE2 GLU A 50 8.945 8.754 -0.115 1.00 1.91 O ATOM 0 H GLU A 50 7.365 4.725 -0.546 1.00 0.56 H new ATOM 0 HA GLU A 50 5.135 5.608 0.890 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.786 6.883 -1.322 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.579 7.753 -0.396 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.863 7.123 1.701 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.120 6.479 0.664 1.00 0.95 H new ATOM 700 N ARG A 51 4.495 4.787 -2.164 1.00 0.56 N ATOM 701 CA ARG A 51 3.417 4.595 -3.125 1.00 0.61 C ATOM 702 C ARG A 51 2.668 3.292 -2.850 1.00 0.53 C ATOM 703 O ARG A 51 2.019 2.734 -3.733 1.00 0.65 O ATOM 704 CB ARG A 51 3.970 4.610 -4.550 1.00 0.74 C ATOM 705 CG ARG A 51 4.706 5.895 -4.890 1.00 0.90 C ATOM 706 CD ARG A 51 3.803 7.114 -4.770 1.00 1.18 C ATOM 707 NE ARG A 51 4.535 8.358 -4.995 1.00 1.63 N ATOM 708 CZ ARG A 51 4.296 9.493 -4.338 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.327 9.552 -3.430 1.00 2.32 N ATOM 710 NH2 ARG A 51 5.023 10.573 -4.592 1.00 3.10 N ATOM 0 H ARG A 51 5.358 4.295 -2.394 1.00 0.56 H new ATOM 0 HA ARG A 51 2.710 5.418 -3.018 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.647 3.765 -4.680 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.149 4.471 -5.253 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.562 6.010 -4.225 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.098 5.832 -5.905 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.990 7.036 -5.491 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.349 7.134 -3.779 1.00 1.18 H new ATOM 0 HE ARG A 51 5.274 8.358 -5.698 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.762 8.726 -3.233 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.149 10.423 -2.930 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.765 10.535 -5.290 1.00 3.10 H new ATOM 0 HH22 ARG A 51 4.840 11.441 -4.089 1.00 3.10 H new ATOM 724 N ARG A 52 2.776 2.804 -1.623 1.00 0.44 N ATOM 725 CA ARG A 52 2.054 1.607 -1.207 1.00 0.47 C ATOM 726 C ARG A 52 1.228 1.885 0.034 1.00 0.47 C ATOM 727 O ARG A 52 0.128 1.357 0.192 1.00 0.63 O ATOM 728 CB ARG A 52 3.022 0.447 -0.959 1.00 0.55 C ATOM 729 CG ARG A 52 3.666 -0.098 -2.228 1.00 0.65 C ATOM 730 CD ARG A 52 2.690 -0.934 -3.047 1.00 0.85 C ATOM 731 NE ARG A 52 1.483 -0.192 -3.409 1.00 0.91 N ATOM 732 CZ ARG A 52 0.267 -0.737 -3.456 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.101 -2.026 -3.186 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.786 0.007 -3.763 1.00 1.74 N ATOM 0 H ARG A 52 3.358 3.219 -0.895 1.00 0.44 H new ATOM 0 HA ARG A 52 1.378 1.321 -2.013 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.806 0.779 -0.279 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.487 -0.360 -0.459 1.00 0.55 H new ATOM 0 HG2 ARG A 52 4.032 0.731 -2.834 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.531 -0.706 -1.964 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.185 -1.280 -3.954 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.410 -1.821 -2.478 1.00 0.85 H new ATOM 0 HE ARG A 52 1.577 0.797 -3.638 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.905 -2.604 -2.941 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.831 -2.439 -3.223 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.668 1.000 -3.964 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.715 -0.413 -3.798 1.00 1.74 H new ATOM 748 N ARG A 53 1.758 2.721 0.902 1.00 0.47 N ATOM 749 CA ARG A 53 1.049 3.104 2.114 1.00 0.53 C ATOM 750 C ARG A 53 0.036 4.209 1.814 1.00 0.44 C ATOM 751 O ARG A 53 0.396 5.290 1.345 1.00 0.45 O ATOM 752 CB ARG A 53 2.028 3.547 3.210 1.00 0.68 C ATOM 753 CG ARG A 53 2.954 4.685 2.806 1.00 1.16 C ATOM 754 CD ARG A 53 3.799 5.155 3.981 1.00 1.17 C ATOM 755 NE ARG A 53 2.973 5.661 5.078 1.00 1.68 N ATOM 756 CZ ARG A 53 3.456 6.073 6.251 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.760 6.033 6.490 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.628 6.523 7.185 1.00 2.90 N ATOM 0 H ARG A 53 2.677 3.151 0.795 1.00 0.47 H new ATOM 0 HA ARG A 53 0.510 2.231 2.481 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.458 3.853 4.087 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.633 2.691 3.507 1.00 0.68 H new ATOM 0 HG2 ARG A 53 3.605 4.357 1.996 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.364 5.518 2.423 1.00 1.16 H new ATOM 0 HD2 ARG A 53 4.413 4.329 4.340 1.00 1.17 H new ATOM 0 HD3 ARG A 53 4.480 5.938 3.648 1.00 1.17 H new ATOM 0 HE ARG A 53 1.964 5.701 4.937 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.399 5.686 5.775 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.124 6.349 7.389 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.624 6.553 7.005 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.995 6.839 8.083 1.00 2.90 H new ATOM 772 N CYS A 54 -1.237 3.903 2.043 1.00 0.46 N ATOM 773 CA CYS A 54 -2.318 4.854 1.827 1.00 0.46 C ATOM 774 C CYS A 54 -2.066 6.153 2.589 1.00 0.52 C ATOM 775 O CYS A 54 -1.862 6.140 3.801 1.00 0.69 O ATOM 776 CB CYS A 54 -3.650 4.235 2.257 1.00 0.59 C ATOM 777 SG CYS A 54 -5.073 5.333 2.078 1.00 0.64 S ATOM 0 H CYS A 54 -1.546 2.992 2.382 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.361 5.091 0.764 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -3.825 3.334 1.669 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.574 3.926 3.299 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.114 4.640 1.725 1.00 0.64 H new ATOM 782 N LEU A 55 -2.088 7.267 1.868 1.00 0.51 N ATOM 783 CA LEU A 55 -1.868 8.583 2.464 1.00 0.64 C ATOM 784 C LEU A 55 -3.123 9.082 3.178 1.00 0.78 C ATOM 785 O LEU A 55 -3.120 10.150 3.791 1.00 0.97 O ATOM 786 CB LEU A 55 -1.468 9.578 1.372 1.00 0.72 C ATOM 787 CG LEU A 55 -0.204 9.217 0.592 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.075 10.101 -0.638 1.00 1.28 C ATOM 789 CD2 LEU A 55 1.029 9.348 1.476 1.00 1.07 C ATOM 0 H LEU A 55 -2.257 7.287 0.862 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.068 8.497 3.200 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.295 9.672 0.668 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.326 10.557 1.830 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.282 8.179 0.268 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.829 9.834 -1.185 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.943 9.959 -1.281 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.018 11.145 -0.331 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.918 9.087 0.902 1.00 1.07 H new ATOM 0 HD22 LEU A 55 1.115 10.375 1.830 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.938 8.676 2.329 1.00 1.07 H new ATOM 801 N ARG A 56 -4.194 8.302 3.093 1.00 0.86 N ATOM 802 CA ARG A 56 -5.478 8.675 3.654 1.00 1.10 C ATOM 803 C ARG A 56 -6.151 7.447 4.245 1.00 1.27 C ATOM 804 O ARG A 56 -7.130 6.945 3.690 1.00 1.87 O ATOM 805 CB ARG A 56 -6.389 9.262 2.576 1.00 1.24 C ATOM 806 CG ARG A 56 -5.837 10.486 1.867 1.00 1.28 C ATOM 807 CD ARG A 56 -6.807 10.976 0.808 1.00 1.54 C ATOM 808 NE ARG A 56 -6.251 12.058 0.000 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.950 12.726 -0.916 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.226 12.421 -1.128 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.376 13.692 -1.619 1.00 3.38 N ATOM 0 H ARG A 56 -4.192 7.392 2.631 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.309 9.424 4.428 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.591 8.491 1.833 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.344 9.524 3.032 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.651 11.279 2.591 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.879 10.244 1.406 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.081 10.145 0.158 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.723 11.320 1.289 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.275 12.316 0.145 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.669 11.676 -0.590 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.763 12.932 -1.829 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -5.396 13.926 -1.459 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -6.914 14.202 -2.320 1.00 3.38 H new ATOM 825 N ILE A 57 -5.600 6.930 5.329 1.00 1.08 N ATOM 826 CA ILE A 57 -6.165 5.753 5.979 1.00 1.25 C ATOM 827 C ILE A 57 -7.538 6.075 6.571 1.00 1.56 C ATOM 828 O ILE A 57 -7.654 6.515 7.717 1.00 1.90 O ATOM 829 CB ILE A 57 -5.233 5.207 7.083 1.00 1.42 C ATOM 830 CG1 ILE A 57 -3.821 4.993 6.525 1.00 1.57 C ATOM 831 CG2 ILE A 57 -5.785 3.901 7.638 1.00 1.61 C ATOM 832 CD1 ILE A 57 -2.819 4.540 7.564 1.00 2.03 C ATOM 0 H ILE A 57 -4.764 7.303 5.779 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.273 4.981 5.217 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.182 5.936 7.892 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -3.864 4.252 5.727 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -3.472 5.924 6.078 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.119 3.526 8.415 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -6.775 4.075 8.060 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.857 3.166 6.836 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -1.843 4.409 7.096 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -2.746 5.291 8.351 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.144 3.593 7.995 1.00 2.03 H new